From 8c2072496d6b763a34c1edb4205a90f64aedff6d Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe Date: Mon, 4 Mar 2024 15:12:49 -0800 Subject: [PATCH 01/96] commenting out quality control temporarily commenting out quality control job --- src/atomate2/common/flows/hiphive.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/common/flows/hiphive.py b/src/atomate2/common/flows/hiphive.py index ff4184f98e..629d7297da 100644 --- a/src/atomate2/common/flows/hiphive.py +++ b/src/atomate2/common/flows/hiphive.py @@ -15,7 +15,7 @@ from atomate2.common.jobs.hiphive import ( hiphive_static_calcs, - quality_control, + # quality_control, run_fc_to_pdos, run_hiphive, run_hiphive_renormalization, From 6aee293cb078c32a6acf20f3065b13e107f1e2bd Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Fri, 8 Mar 2024 07:11:18 +0000 Subject: [PATCH 02/96] Bump monty from 2024.2.2 to 2024.2.26 (#762) * Bump monty from 2024.2.2 to 2024.2.26 Bumps [monty](https://github.com/materialsvirtuallab/monty) from 2024.2.2 to 2024.2.26. - [Release notes](https://github.com/materialsvirtuallab/monty/releases) - [Changelog](https://github.com/materialsvirtuallab/monty/blob/master/docs/changelog.md) - [Commits](https://github.com/materialsvirtuallab/monty/compare/v2024.2.2...v2024.2.26) --- updated-dependencies: - dependency-name: monty dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] * bump pymatgen>=2024.3.1 to fix deprecation removal CI errors --------- Co-authored-by: Janosh Riebesell --- pyproject.toml | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index ca7417ab39..e48ca8b7f4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,7 +34,7 @@ dependencies = [ "numpy", "pydantic-settings>=2.0.3", "pydantic>=2.0.1", - "pymatgen>=2023.12.18", + "pymatgen>=2024.3.1", ] [project.optional-dependencies] @@ -43,7 +43,11 @@ cclib = ["cclib"] mp = ["mp-api>=0.37.5"] phonons = ["phonopy>=1.10.8", "seekpath"] lobster = ["ijson>=3.2.2", "lobsterpy>=0.3.7"] -defects = ["dscribe>=1.2.0", "pymatgen-analysis-defects>=2022.11.30", "python-ulid"] +defects = [ + "dscribe>=1.2.0", + "pymatgen-analysis-defects>=2022.11.30", + "python-ulid", +] forcefields = [ "ase>=3.22.1", "chgnet>=0.2.2", @@ -81,7 +85,7 @@ strict = [ "lobsterpy==0.3.8", "mace-torch>=0.3.3", "matgl==1.0.0", - "monty==2024.2.2", + "monty==2024.2.26", "mp-api==0.40.2", "numpy", "phonopy==2.21.2", @@ -89,10 +93,10 @@ strict = [ "pydantic==2.6.3", "pymatgen-analysis-defects==2024.2.24", "pymatgen==2024.3.1", + "python-ulid==2.2.0", "quippy-ase==0.9.14", "seekpath==2.1.0", "typing-extensions==4.10.0", - "python-ulid==2.2.0" ] [project.scripts] From 0b322073e993a84f7d49c7629b447e8621760ee0 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Thu, 7 Mar 2024 23:13:34 -0800 Subject: [PATCH 03/96] Bump pytest from 8.0.2 to 8.1.0 (#761) Bumps [pytest](https://github.com/pytest-dev/pytest) from 8.0.2 to 8.1.0. - [Release notes](https://github.com/pytest-dev/pytest/releases) - [Changelog](https://github.com/pytest-dev/pytest/blob/main/CHANGELOG.rst) - [Commits](https://github.com/pytest-dev/pytest/compare/8.0.2...8.1.0) --- updated-dependencies: - dependency-name: pytest dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index e48ca8b7f4..2a1af4eb75 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -68,7 +68,7 @@ docs = [ "sphinx_design==0.5.0", ] dev = ["pre-commit>=2.12.1"] -tests = ["FireWorks==2.0.3", "pytest-cov==4.1.0", "pytest==8.0.2"] +tests = ["FireWorks==2.0.3", "pytest-cov==4.1.0", "pytest==8.1.0"] strict = [ "PyYAML==6.0.1", # must use >= for ase to not uninstall main branch install in CI From a0775604bee3b77d5c108ddc0d9d1ec923d534c2 Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe Date: Fri, 8 Mar 2024 00:01:42 -0800 Subject: [PATCH 04/96] adding renormalization changes from Junsoo --- src/atomate2/common/flows/hiphive.py | 2 +- src/atomate2/common/jobs/hiphive.py | 592 +++++++++++++-------------- 2 files changed, 288 insertions(+), 306 deletions(-) diff --git a/src/atomate2/common/flows/hiphive.py b/src/atomate2/common/flows/hiphive.py index 629d7297da..c58421c5a6 100644 --- a/src/atomate2/common/flows/hiphive.py +++ b/src/atomate2/common/flows/hiphive.py @@ -131,7 +131,7 @@ class BaseHiphiveMaker(Maker, ABC): i * 100 for i in range(21) ] # Temp. for phonopy calc. of thermo. properties (free energy etc.) T_RENORM: ClassVar[list[int]] = [ - 400 # 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000 + 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000 # 400 ] # [i*100 for i in range(0,16)] # Temp. at which renorm. is to be performed # Temperature at which lattice thermal conductivity is calculated # If renormalization is performed, diff --git a/src/atomate2/common/jobs/hiphive.py b/src/atomate2/common/jobs/hiphive.py index 0faa8d4097..aaacfcfe73 100644 --- a/src/atomate2/common/jobs/hiphive.py +++ b/src/atomate2/common/jobs/hiphive.py @@ -83,9 +83,9 @@ IMAGINARY_TOL = 0.025 # in THz FIT_METHOD = "rfe" -ev2j = sp.constants.elementary_charge -hbar = sp.constants.hbar # J-s -kb = sp.constants.Boltzmann # J/K +eV2J = sp.constants.elementary_charge +hbar = sp.constants.hbar # J-s +kB = sp.constants.Boltzmann # J/K __all__ = [ "hiphive_static_calcs", @@ -947,14 +947,13 @@ def harmonic_properties( structure: Structure, supercell_matrix: np.ndarray, fcs: ForceConstants, - temperature: list, - imaginary_tol: float | None = IMAGINARY_TOL, -) -> tuple[dict, Phonopy]: + temperature: List, + imaginary_tol: float = IMAGINARY_TOL +) -> Tuple[Dict,Phonopy]: """ - Calculate harmonic properties. - Uses the force constants to extract phonon properties. Used for comparing the accuracy of force constant fits. + Args: structure: The parent structure. supercell_matrix: The supercell transformation matrix. @@ -962,242 +961,229 @@ def harmonic_properties( imaginary_tol: Tolerance used to decide if a phonon mode is imaginary, in THz. - Returns - ------- + Returns: A tuple of the number of imaginary modes at Gamma, the minimum phonon - frequency at Gamma, and the free energy, entropy, and heat capacity. + frequency at Gamma, and the free energy, entropy, and heat capacity """ - logger.info("Evaluating harmonic properties...") + + logger.info('Evaluating harmonic properties...') fcs2 = fcs.get_fc_array(2) - fcs.get_fc_array(3) + fcs3 = fcs.get_fc_array(3) parent_phonopy = get_phonopy_structure(structure) phonopy = Phonopy(parent_phonopy, supercell_matrix=supercell_matrix) natom = phonopy.primitive.get_number_of_atoms() - mesh = supercell_matrix.diagonal() * 2 + mesh = supercell_matrix.diagonal()*2 + logger.info(f'Mesh: {mesh}') phonopy.set_force_constants(fcs2) - phonopy.set_mesh( - mesh, is_eigenvectors=True, is_mesh_symmetry=False - ) # run_mesh(is_gamma_center=True) + phonopy.set_mesh(mesh,is_eigenvectors=True,is_mesh_symmetry=False) #run_mesh(is_gamma_center=True) phonopy.run_thermal_properties(temperatures=temperature) - logger.info("Thermal properties successfully run!") + logger.info('Thermal properties successfully run!') _, free_energy, entropy, heat_capacity = phonopy.get_thermal_properties() - free_energy *= 1000 / sp.constants.Avogadro / ev2j / natom # kJ/mol to eV/atom - entropy *= 1 / sp.constants.Avogadro / ev2j / natom # J/K/mol to eV/K/atom - heat_capacity *= 1 / sp.constants.Avogadro / ev2j / natom # J/K/mol to eV/K/atom - - freq = phonopy.mesh.frequencies # in THz + free_energy *= 1000/sp.constants.Avogadro/eV2J/natom # kJ/mol to eV/atom + entropy *= 1/sp.constants.Avogadro/eV2J/natom # J/K/mol to eV/K/atom + heat_capacity *= 1/sp.constants.Avogadro/eV2J/natom # J/K/mol to eV/K/atom + logger.info(f"Heat_capacity_harmonic_property: {heat_capacity}") + freq = phonopy.mesh.frequencies # in THz + logger.info(f'Frequencies: {freq}') # find imaginary modes at gamma - # phonopy.run_qpoints([0, 0, 0]) - # gamma_eigs = phonopy.get_qpoints_dict()["frequencies"] +# phonopy.run_qpoints([0, 0, 0]) +# gamma_eigs = phonopy.get_qpoints_dict()["frequencies"] n_imaginary = int(np.sum(freq < -np.abs(imaginary_tol))) - np.min(freq) + min_freq = np.min(freq) if n_imaginary == 0: - logger.info("No imaginary modes!") - else: # do not calculate these if imaginary modes exist - logger.warning("Imaginary modes found!") + logger.info('No imaginary modes!') + else: # do not calculate these if imaginary modes exist + logger.warning('Imaginary modes found!') - # if len(temperature) == 1: + # if len(temperature)==1: # temperature = temperature[0] # free_energy = free_energy[0] # entropy = entropy[0] # heat_capacity = heat_capacity[0] - + logger.info(f"Heat_capacity_harmonic_property[0]: {heat_capacity}") + temperature = temperature[0] return { "temperature": temperature, "free_energy": free_energy, "entropy": entropy, "heat_capacity": heat_capacity, - "n_imaginary": n_imaginary, - }, phonopy + "n_imaginary": n_imaginary + }, phonopy def anharmonic_properties( phonopy: Phonopy, fcs: ForceConstants, - temperature: list, + temperature: List, heat_capacity: np.ndarray, n_imaginary: float, - bulk_modulus: float | None = None, -) -> dict: + bulk_modulus: float = None +) -> Dict: + if n_imaginary == 0: - logger.info("Evaluating anharmonic properties...") + logger.info('Evaluating anharmonic properties...') fcs2 = fcs.get_fc_array(2) fcs3 = fcs.get_fc_array(3) - grun, cte, dLfrac = gruneisen( - phonopy, fcs2, fcs3, temperature, heat_capacity, bulk_modulus=bulk_modulus - ) - else: # do not calculate these if imaginary modes exist - logger.warning( - "Gruneisen and thermal expansion cannot be calculated with " - "imaginary modes. All set to 0." - ) - grun = [np.zeros((len(temperature), 3))] - cte = [np.zeros((len(temperature), 3))] - dLfrac = np.zeros((len(temperature), 3)) + grun, cte, dLfrac = gruneisen(phonopy,fcs2,fcs3,temperature,heat_capacity,bulk_modulus=bulk_modulus) + else: # do not calculate these if imaginary modes exist + logger.warning('Gruneisen and thermal expansion cannot be calculated with imaginary modes. All set to 0.') + grun = np.zeros((len(temperature),3)) + cte = np.zeros((len(temperature),3)) + dLfrac = np.zeros((len(temperature),3)) return { "gruneisen": grun, "thermal_expansion": cte, "expansion_fraction": dLfrac, - } + } def get_total_grun( - omega: np.ndarray, grun: np.ndarray, kweight: np.ndarray, T: float + omega: np.ndarray, + grun: np.ndarray, + kweight: np.ndarray, + T: float ) -> np.ndarray: - # total = 0 - total = np.zeros((3, 3)) + total = 0 weight = 0 nptk = omega.shape[0] nbands = omega.shape[1] - omega = abs(omega) * 1e12 * 2 * np.pi - if T == 0: - total = np.zeros((3, 3)) + omega = abs(omega)*1e12*2*np.pi + if T==0: + total = np.zeros((3,3)) grun_total_diag = np.zeros(3) else: for i in range(nptk): for j in range(nbands): - x = hbar * omega[i, j] / (2.0 * kb * T) - dBE = (x / np.sinh(x)) ** 2 - weight += dBE * kweight[i] - total += dBE * kweight[i] * grun[i, j] - total = total / weight - grun_total_diag = np.array([total[0, 2], total[1, 1], total[2, 0]]) - - def percent_diff(a: float, - b: float) -> float: - return abs((a - b) / b) - + x = hbar*omega[i,j]/(2.0*kB*T) + dBE = (x/np.sinh(x))**2 + weight += dBE*kweight[i] + total += dBE*kweight[i]*grun[i,j] + total = total/weight + grun_total_diag = np.array([total[0,2],total[1,1],total[2,0]]) + + def percent_diff(a,b): + return abs((a-b)/b) # This process preserves cell symmetry upon thermal expansion, i.e., it prevents # symmetry-identical directions from inadvertently expanding by different ratios - # when the Gruneisen routine returns slightly different ratios for - # those directions - avg012 = np.mean((grun_total_diag[0], grun_total_diag[1], grun_total_diag[2])) - avg01 = np.mean((grun_total_diag[0], grun_total_diag[1])) - avg02 = np.mean((grun_total_diag[0], grun_total_diag[2])) - avg12 = np.mean((grun_total_diag[1], grun_total_diag[2])) - if percent_diff(grun_total_diag[0], avg012) < 0.1: - if percent_diff(grun_total_diag[1], avg012) < 0.1: - if percent_diff(grun_total_diag[2], avg012) < 0.1: # all siilar + # when/if the Gruneisen routine returns slightly different ratios for those directions + avg012 = np.mean((grun_total_diag[0],grun_total_diag[1],grun_total_diag[2])) + avg01 = np.mean((grun_total_diag[0],grun_total_diag[1])) + avg02 = np.mean((grun_total_diag[0],grun_total_diag[2])) + avg12 = np.mean((grun_total_diag[1],grun_total_diag[2])) + if percent_diff(grun_total_diag[0],avg012) < 0.1: + if percent_diff(grun_total_diag[1],avg012) < 0.1: + if percent_diff(grun_total_diag[2],avg012) < 0.1: # all siilar grun_total_diag[0] = avg012 grun_total_diag[1] = avg012 grun_total_diag[2] = avg012 - elif percent_diff(grun_total_diag[2], avg02) < 0.1: # 0 and 2 similar + elif percent_diff(grun_total_diag[2],avg02) < 0.1: # 0 and 2 similar grun_total_diag[0] = avg02 grun_total_diag[2] = avg02 - elif percent_diff(grun_total_diag[2], avg12) < 0.1: # 1 and 2 similar + elif percent_diff(grun_total_diag[2],avg12) < 0.1: # 1 and 2 similar grun_total_diag[1] = avg12 grun_total_diag[2] = avg12 else: pass - elif percent_diff(grun_total_diag[1], avg01) < 0.1: # 0 and 1 similar + elif percent_diff(grun_total_diag[1],avg01) < 0.1: # 0 and 1 similar grun_total_diag[0] = avg01 grun_total_diag[1] = avg01 - elif percent_diff(grun_total_diag[1], avg12) < 0.1: # 1 and 2 similar + elif percent_diff(grun_total_diag[1],avg12) < 0.1: # 1 and 2 similar grun_total_diag[1] = avg12 grun_total_diag[2] = avg12 else: pass - elif percent_diff(grun_total_diag[0], avg01) < 0.1: # 0 and 1 similar + elif percent_diff(grun_total_diag[0],avg01) < 0.1: # 0 and 1 similar grun_total_diag[0] = avg01 grun_total_diag[1] = avg01 - elif percent_diff(grun_total_diag[0], avg02) < 0.1: # 0 and 2 similar + elif percent_diff(grun_total_diag[0],avg02) < 0.1: # 0 and 2 similar grun_total_diag[0] = avg02 grun_total_diag[2] = avg02 - else: # nothing similar + else: # nothing similar pass return grun_total_diag def gruneisen( - phonopy: Phonopy, - fcs2: np.ndarray, - fcs3: np.ndarray, - temperature: list, - heat_capacity: np.ndarray, # in eV/K/atom - bulk_modulus: float | None = None, # in GPa -) -> tuple[list, list, np.ndarray]: - gruneisen = Gruneisen(fcs2, fcs3, phonopy.supercell, phonopy.primitive) - gruneisen.set_sampling_mesh(phonopy.mesh_numbers, is_gamma_center=True) + phonopy: Phonopy, + fcs2: np.ndarray, + fcs3: np.ndarray, + temperature: List, + heat_capacity: np.ndarray, # in eV/K/atom + bulk_modulus: float = None # in GPa +) -> Tuple[List,List]: + + gruneisen = Gruneisen(fcs2,fcs3,phonopy.supercell,phonopy.primitive) + gruneisen.set_sampling_mesh(phonopy.mesh_numbers,is_gamma_center=True) gruneisen.run() - grun = gruneisen.get_gruneisen_parameters() # (nptk,nmode,3,3) + grun = gruneisen.get_gruneisen_parameters() # (nptk,nmode,3,3) omega = gruneisen._frequencies + qp = gruneisen._qpoints kweight = gruneisen._weights - grun_tot = [] - # for temp in temperature: - # grun_tot.append(get_total_grun(omega, grun, kweight, temp)) - # grun_tot = np.nan_to_num(np.array(grun_tot)) - - grun_tot = [ - np.nan_to_num(np.array(get_total_grun(omega, grun, kweight, temp))) - for temp in temperature - ] + grun_tot = list() + for temp in temperature: + grun_tot.append(get_total_grun(omega,grun,kweight,temp)) + grun_tot = np.nan_to_num(np.array(grun_tot)) + + # grun_tot = [ + # np.nan_to_num(np.array(get_total_grun(omega, grun, kweight, temp))) + # for temp in temperature + # ] - # linear thermal expansion coefficient and fraction + # linear thermal expansion coefficeint and fraction if bulk_modulus is None: cte = None dLfrac = None else: - heat_capacity *= ( - ev2j * phonopy.primitive.get_number_of_atoms() - ) # eV/K/atom to J/K + heat_capacity *= eV2J*phonopy.primitive.get_number_of_atoms() # eV/K/atom to J/K + # Convert heat_capacity to an array if it's a scalar + # heat_capacity = np.array([heat_capacity]) + logger.info(f"heat capacity = {heat_capacity}") vol = phonopy.primitive.get_volume() - # cte = grun_tot*heat_capacity.repeat(3)/(vol/10**30)/(bulk_modulus*10**9)/3 - # Check the shapes of the arrays + logger.info(f"grun_tot: {grun_tot}") + logger.info(f"grun_tot shape: {grun_tot.shape}") logger.info(f"heat_capacity shape: {heat_capacity.shape}") logger.info(f"heat_capacity: {heat_capacity}") logger.info(f"vol: {vol}") logger.info(f"bulk_modulus: {bulk_modulus}") - - # cte = np.array(grun_tot)*heat_capacity.repeat(3).reshape(len(heat_capacity),3)/(vol/10**30)/(bulk_modulus[0]*10**9)/3 - # cte = grun_tot*heat_capacity.repeat(3).reshape(len(heat_capacity),3)/(vol/10**30)/(bulk_modulus[0]*10**9)/3 +# cte = grun_tot*heat_capacity.repeat(3)/(vol/10**30)/(bulk_modulus*10**9)/3 cte = grun_tot*heat_capacity.repeat(3).reshape(len(heat_capacity),3)/(vol/10**30)/(bulk_modulus*10**9)/3 - # cte = ( - # grun_tot - # * heat_capacity.repeat(3).reshape(len(heat_capacity), 3) - # / (vol / 10**30) - # / (bulk_modulus * 10**9) - # / 3 - # ) + # cte = grun_tot*heat_capacity.repeat(3).reshape(1,3)/(vol/10**30)/(bulk_modulus*10**9)/3 cte = np.nan_to_num(cte) - dLfrac = thermal_expansion(temperature, cte) - if len(temperature) == 1: - dLfrac = dLfrac[-1] - logger.info(f"Gruneisen: \n {grun_tot}") - logger.info(f"Coefficient of Thermal Expansion: \n {cte}") - logger.info(f"Linear Expansion Fraction: \n {dLfrac}") - + if len(temperature)==1: + dLfrac = cte*temperature + else: + dLfrac = thermal_expansion(temperature, cte) + logger.info('Gruneisen: \n {}'.format(grun_tot)) + logger.info('Coefficient of Thermal Expansion: \n {}'.format(cte)) + logger.info('Linear Expansion Fraction: \n {}'.format(dLfrac)) + return grun_tot, cte, dLfrac def thermal_expansion( - temperature: list, - cte: np.ndarray, + temperature: list, + cte: np.array, ) -> np.ndarray: - assert len(temperature) == len(cte) + assert len(temperature)==len(cte) if 0 not in temperature: - temperature = [0, *temperature] - cte = np.array([np.array([0, 0, 0]), *list(cte)]) - temperature_np = np.array(temperature) - # ind = np.argsort(temperature_np) - ind = np.array(np.argsort(temperature_np)) - logger.info(f"ind = {ind}") - logger.info(f"temperature_np = {temperature_np}") - logger.info(f"cte = {cte}") - # temperature_np = temperature[ind] - temperature_np = temperature - # cte = np.array(cte)[ind] - cte = np.array(cte) + temperature = [0] + temperature + cte = np.array([np.array([0,0,0])] + list(cte)) + temperature = np.array(temperature) + ind = np.argsort(temperature) + temperature = temperature[ind] + cte = np.array(cte)[ind] # linear expansion fraction dLfrac = copy(cte) - for t in range(len(temperature_np)): - dLfrac[t, :] = np.trapz(cte[: t + 1, :], temperature_np[: t + 1], axis=0) - return np.nan_to_num(dLfrac) + for t in range(len(temperature)): + dLfrac[t,:] = np.trapz(cte[:t+1,:],temperature[:t+1],axis=0) + dLfrac = np.nan_to_num(dLfrac) + return dLfrac @job def run_thermal_cond_solver( @@ -1364,7 +1350,7 @@ def run_fc_to_pdos( logger.info("Finished inserting force constants and phonon data") else: - renorm_thermal_data = loadfn("renorm_thermal_data.json") + renorm_thermal_data = loadfn("thermal_data.json") # renorm_thermal_data.json fcs = ForceConstants.read("force_constants.fcs") T = renorm_thermal_data["temperature"] @@ -1444,126 +1430,92 @@ def run_hiphive_renormalization( structure_data = loadfn(f"structure_data_{loop}.json") phonopy_orig = phpy.load("phonopy_params.yaml") - thermal_data = loadfn("thermal_data.json") - thermal_data = thermal_data["heat_capacity"] + # thermal_data = loadfn("thermal_data.json") + # thermal_data = thermal_data["heat_capacity"] cutoffs = fitting_data["cutoffs"] fit_method = fitting_data["fit_method"] - fitting_data["n_imaginary"] - fitting_data["imaginary_tol"] + + + # fitting_data["n_imaginary"] + # fitting_data["imaginary_tol"] parent_structure = structure_data["structure"] supercell_structure = structure_data["supercell_structure"] - supercell_atoms = AseAtomsAdaptor.get_atoms(supercell_structure) supercell_matrix = np.array(structure_data["supercell_matrix"]) + parent_atoms = AseAtomsAdaptor.get_atoms(parent_structure) + supercell_atoms = AseAtomsAdaptor.get_atoms(supercell_structure) + + # Renormalization with DFT lattice - renorm_data = run_renormalization( - parent_structure, - supercell_atoms, - supercell_matrix, - cs, - fcs, - param, - temperature, - nconfig, - max_iter, - conv_thresh, - renorm_method, - fit_method, - bulk_modulus, - phonopy_orig, - ) + TD_data = run_renormalization(parent_structure, supercell_structure, supercell_matrix, + cs, fcs, param, temperature, nconfig, renorm_method, + fit_method, bulk_modulus, phonopy_orig) + TD_structure_data = copy(structure_data) + TD_structure_data["structure"] = parent_structure + TD_structure_data["supercell_structure"] = supercell_structure # Additional renormalization with thermal expansion - # optional - just single "iteration" for now if renorm_TE_iter: n_TE_iter = 1 for i in range(n_TE_iter): - if renorm_data is None or renorm_data["n_imaginary"] < 0: + if TD_data is None or TD_data["n_imaginary"] < 0: # failed, incomplete, or still imaginary break logger.info( f"Renormalizing with thermally expanded lattice - iteration {i}" ) - dLfrac = renorm_data["expansion_fraction"] - param = renorm_data["param"] - - parent_structure_TE, supercell_atoms_TE, cs_TE, fcs_TE = setup_TE_iter( - cs, - cutoffs, - parent_structure, - param, - temperature, - dLfrac, - supercell_matrix, - ) - prim_TE_atoms = AseAtomsAdaptor.get_atoms(parent_structure_TE) - prim_TE_phonopy = PhonopyAtoms( - symbols=prim_TE_atoms.get_chemical_symbols(), - scaled_positions=prim_TE_atoms.get_scaled_positions(), - cell=prim_TE_atoms.cell, - ) - phonopy_TE = Phonopy( - prim_TE_phonopy, - supercell_matrix=supercell_matrix, - primitive_matrix=None, - ) - - renorm_data = run_renormalization( - parent_structure_TE, - supercell_atoms_TE, - supercell_matrix, - cs_TE, - fcs_TE, - param, - temperature, - nconfig, - max_iter, - conv_thresh, - renorm_method, - fit_method, - bulk_modulus, - phonopy_TE, - ) - structure_data["structure"] = parent_structure_TE - structure_data["supercell_structure"] = AseAtomsAdaptor.get_structure( - supercell_atoms_TE - ) - + dLfrac = TD_data["expansion_fraction"] + param_TD = TD_data["param"] + + a, b, c, d, e, failed = setup_TE_renorm( + cs,cutoffs,parent_atoms,supercell_atoms,param_TD,dLfrac,supercell_matrix + ) + if not failed: + parent_structure_TD, supercell_structure_TD, cs_TD, phonopy_TD, fcs_TD = a, b, c, d, e + TD_data = run_renormalization(parent_structure_TD, supercell_structure_TD, supercell_matrix, + cs_TD, fcs, param, temperature, nconfig, + renorm_method, fit_method, bulk_modulus, + phonopy_TD, param_TD, fcs_TD + ) + TD_structure_data["structure"] = parent_structure_TD + TD_structure_data["supercell_structure"] = supercell_structure_TD + + # Thermodynamic integration for anharmonic free energy + TD_data = thermodynamic_integration_ifc(TD_data, # everything TD + fcs, # original + param, # original + ) # write results logger.info("Writing renormalized results") - # renorm_thermal_data = {} - renorm_thermal_data: dict[str, Any] = {} - fcs = renorm_data["fcs"] - fcs.write("force_constants.fcs") - thermal_keys = [ - "temperature", - "free_energy", - "entropy", - "heat_capacity", - "gruneisen", - "thermal_expansion", - "expansion_fraction", - "free_energy_correction_S", - "free_energy_correction_SC", - ] - renorm_thermal_data = {key: [] for key in thermal_keys} + fcs_TD = TD_data['fcs'] + fcs_TD.write("force_constants.fcs") + if "n_imaginary" in TD_data: + thermal_keys = ["temperature","free_energy","entropy","heat_capacity", + "free_energy_correction_S","free_energy_correction_SC", + "free_energy_correction_TI"] + else: + thermal_keys = ["temperature","free_energy","entropy","heat_capacity", + "gruneisen","thermal_expansion","expansion_fraction", + "free_energy_correction_S","free_energy_correction_SC", + "free_energy_correction_TI"] + TD_thermal_data = {key: [] for key in thermal_keys} for key in thermal_keys: - renorm_thermal_data[key].append(renorm_data[key]) + TD_thermal_data[key].append(TD_data[key]) - logger.info(f"DEBUG: {renorm_data}") - if renorm_data["n_imaginary"] > 0: - logger.warning(f"Imaginary modes remain for {temperature} K!") - logger.warning("ShengBTE files not written") - logger.warning("No renormalization with thermal expansion") + logger.info("DEBUG: ",TD_data) + if TD_data["n_imaginary"] > 0: + logger.warning('Imaginary modes remain still exist') + logger.warning('ShengBTE FORCE_CONSTANTS_2ND not written') else: - logger.info("No imaginary modes! Writing ShengBTE files") - fcs.write_to_phonopy("FORCE_CONSTANTS_2ND".format(), format="text") + logger.info("No imaginary modes! Writing ShengBTE FORCE_CONSTANTS_2ND...") + fcs_TD.write_to_phonopy("FORCE_CONSTANTS_2ND".format(temperature), format="text") - dumpfn(structure_data, "structure_data.json".format()) - dumpfn(renorm_thermal_data, "renorm_thermal_data.json".format()) + dumpfn(TD_structure_data, "structure_data.json") + dumpfn(TD_thermal_data, "thermal_data.json") current_dir = os.getcwd() @@ -1572,19 +1524,19 @@ def run_hiphive_renormalization( def run_renormalization( structure: Structure, - supercell: Atoms, + supercell_structure: Structure, supercell_matrix: np.ndarray, cs: ClusterSpace, fcs: ForceConstants, param: np.ndarray, T: float, nconfig: int, - max_iter: int, - conv_tresh: float, renorm_method: str, fit_method: str, bulk_modulus: float = None, phonopy_orig: Phonopy = None, + param_TD: np.ndarray = None, + fcs_TD: ForceConstants = None, imaginary_tol: float = IMAGINARY_TOL, ) -> dict: """ @@ -1608,78 +1560,108 @@ def run_renormalization( frequency at Gamma, and the free energy, entropy, and heat capacity. """ nconfig = int(nconfig) - renorm = Renormalization(cs, supercell, fcs, param, T, renorm_method, fit_method) - fcp, fcs, param = renorm.renormalize(nconfig) # ,conv_tresh) - - renorm_data, phonopy = harmonic_properties( - structure, supercell_matrix, fcs, [T], imaginary_tol - ) + supercell_atoms = AseAtomsAdaptor.get_atoms(supercell_structure) + renorm = Renormalization(cs,supercell_atoms,param,fcs,T,renorm_method,fit_method,param_TD=param_TD,fcs_TD=fcs_TD) + fcp_TD, fcs_TD, param_TD = renorm.renormalize(nconfig)#,conv_tresh) - if renorm_data["n_imaginary"] == 0: - logger.info(f"Renormalized phonon is completely real at T = {T} K!") - anharmonic_data = anharmonic_properties( - phonopy, - fcs, - [T], - renorm_data["heat_capacity"], - renorm_data["n_imaginary"], - bulk_modulus=bulk_modulus, + TD_data, phonopy_TD = harmonic_properties( + structure, supercell_matrix, fcs_TD, [T], imaginary_tol ) - # else: - # anharmonic_data = dict() - # anharmonic_data["temperature"] = T - # anharmonic_data["gruneisen"] = np.array([0,0,0]) - # anharmonic_data["thermal_expansion"] = np.array([0,0,0]) - # anharmonic_data["expansion_fraction"] = np.array([0,0,0]) - renorm_data.update(anharmonic_data) - - phonopy_orig.run_mesh() - phonopy.run_mesh() - omega0 = phonopy_orig.mesh.frequencies # THz - omega_TD = phonopy.mesh.frequencies # THz - evec = phonopy.mesh.eigenvectors - # natom = phonopy.primitive.get_number_of_atoms() - correction_S, correction_SC = free_energy_correction( - omega0, omega_TD, evec, [T] - ) # eV/atom - - renorm_data["free_energy_correction_S"] = correction_S[0] - renorm_data["free_energy_correction_SC"] = correction_SC[0] - renorm_data["fcp"] = fcp - renorm_data["fcs"] = fcs - renorm_data["param"] = param - - return renorm_data - -def setup_TE_iter( - cs, cutoffs, parent_structure, param, temperatures, dLfrac, supercell_matrix -): - - new_atoms = AseAtomsAdaptor.get_atoms(parent_structure) - new_cell = Cell( - np.transpose( - [new_atoms.get_cell()[:, i] * (1 + dLfrac[0, i]) for i in range(3)] + logger.info(f"Heat capacity_TD_DATA: {TD_data['heat_capacity']}") + if TD_data["n_imaginary"] == 0: + logger.info(f'Renormalized phonon is completely real at T = {T} K!') + anharmonic_data = anharmonic_properties( + phonopy_TD, fcs_TD, [T], TD_data["heat_capacity"], TD_data["n_imaginary"], bulk_modulus=bulk_modulus ) - ) - new_atoms.set_cell(new_cell, scale_atoms=True) - parent_structure_TE = AseAtomsAdaptor.get_structure(new_atoms) - supercell_atoms_TE = AseAtomsAdaptor.get_atoms( - parent_structure_TE * supercell_matrix - ) - new_cutoffs = [i * (1 + np.linalg.norm(dLfrac)) for i in cutoffs] - fcs_TE = [] # not sure if this is correct - + TD_data.update(anharmonic_data) + + # phonopy_orig.run_mesh() + # phonopy_TD.run_mesh() + mesh = supercell_matrix.diagonal()*2 + phonopy_orig.set_mesh(mesh,is_eigenvectors=True,is_mesh_symmetry=False) + phonopy_TD.set_mesh(mesh,is_eigenvectors=True,is_mesh_symmetry=False) + omega_h = phonopy_orig.mesh.frequencies # THz + evec_h = phonopy_orig.mesh.eigenvectors + omega_TD = phonopy_TD.mesh.frequencies # THz + evec_TD = phonopy_TD.mesh.eigenvectors + logger.info(f'TD_data = {TD_data}') + logger.info(f'omega_h = {omega_h}') + logger.info(f'omega_TD = {omega_TD}') + logger.info(f'shape of omega_h = {omega_h.shape}') + logger.info(f'shape of omega_TD = {omega_TD.shape}') + logger.info(f'evec_h = {evec_h}') + logger.info(f'evec_TD = {evec_TD}') + logger.info(f"phonopy_orig.mesh = {phonopy_orig.mesh}") + logger.info(f"phonopy_TD.mesh = {phonopy_TD.mesh}") + correction_S, correction_SC = free_energy_correction(omega_h,omega_TD,evec_h,evec_TD,[T]) # eV/atom + + TD_data["supercell_structure"] = supercell_structure + TD_data["free_energy_correction_S"] = correction_S # S = -(dF/dT)_V quasiparticle correction + TD_data["free_energy_correction_SC"] = correction_SC # SCPH 4th-order correction (perturbation theory) + TD_data["fcp"] = fcp_TD + TD_data["fcs"] = fcs_TD + TD_data["param"] = param_TD + TD_data['cs'] = cs + + return TD_data + +def thermodynamic_integration_ifc( + TD_data: dict, + fcs: ForceConstants, + param: np.ndarray, + lambda_array: np.ndarray = np.array([0, 0.1, 0.3, 0.5, 0.7, 0.9, 1]), + TI_nconfig=3, +) -> dict: + supercell_structure = TD_data["supercell_structure"] + cs = TD_data['cs'] + fcs_TD = TD_data["fcs"] + param_TD = TD_data["param"] + T = TD_data['temperature'] + logger.info(f"Temperature = {T}") + supercell_atoms = AseAtomsAdaptor.get_atoms(supercell_structure) + renorm = Renormalization(cs, supercell_atoms, param, fcs, T, 'least_squares', 'rfe', param_TD, fcs_TD) + matcov_TD, matcov_BO, matcov_TDBO = renorm.born_oppenheimer_qcv(TI_nconfig) + correction_TI = renorm.thermodynamic_integration(lambda_array, matcov_TD, matcov_BO, matcov_TDBO, TI_nconfig) + TD_data["free_energy_correction_TI"] = correction_TI + return TD_data + +def setup_TE_renorm(cs,cutoffs,parent_atoms,supercell_atoms,param,dLfrac,supercell_matrix): + parent_atoms_TE = copy(parent_atoms) + new_cell = Cell(np.transpose([parent_atoms_TE.get_cell()[:,i]*(1+dLfrac[0,i]) for i in range(3)])) + parent_atoms_TE.set_cell(new_cell,scale_atoms=True) + parent_structure_TE = AseAtomsAdaptor.get_structure(parent_atoms_TE) + supercell_atoms_TE = copy(supercell_atoms) + new_supercell = Cell(np.transpose([supercell_atoms_TE.get_cell()[:,i]*(1+dLfrac[0,i]) for i in range(3)])) + supercell_atoms_TE.set_cell(new_supercell,scale_atoms=True) + supercell_structure_TE = AseAtomsAdaptor.get_structure(supercell_atoms_TE) + count = 0 + failed = False + cs_TE = ClusterSpace(parent_atoms_TE,cutoffs,symprec=1e-2,acoustic_sum_rules=True) while True: - cs_TE = ClusterSpace(atoms, new_cutoffs, 1e-3, acoustic_sum_rules=True) + count += 1 if cs_TE.n_dofs == cs.n_dofs: break - if cs_TE.n_dofs > cs.n_dofs: - new_cutoffs = [i * 0.999 for i in new_cutoffs] - if cs_TE.n_dofs < cs.n_dofs: - new_cutoffs = [i * 1.001 for i in new_cutoffs] - new_fcp = ForceConstantPotential(cs_TE, param) - fcs_TE.append(new_fcp.get_force_constants(supercell_atoms_TE)) - return parent_structure_TE, supercell_atoms_TE, cs_TE, fcs_TE + elif count>10: + logger.warning("Could not find ClusterSpace for expanded cell identical to the original cluster space!") + failed = True + break + elif count==1: + cutoffs_TE = [i*(1+np.linalg.norm(dLfrac)) for i in cutoffs] + elif cs_TE.n_dofs > cs.n_dofs: + cutoffs_TE = [i*0.999 for i in cutoffs_TE] + elif cs_TE.n_dofs < cs.n_dofs: + cutoffs_TE = [i*1.001 for i in cutoffs_TE] + cs_TE = ClusterSpace(parent_atoms_TE,cutoffs_TE,symprec=1e-2,acoustic_sum_rules=True) + if failed: + return None, None, None, None, None, failed + else: + fcp_TE = ForceConstantPotential(cs_TE, param) + fcs_TE = fcp_TE.get_force_constants(supercell_atoms_TE) + prim_TE_phonopy = PhonopyAtoms(symbols=parent_atoms_TE.get_chemical_symbols(), + scaled_positions=parent_atoms_TE.get_scaled_positions(), + cell=parent_atoms_TE.cell) + phonopy_TE = Phonopy(prim_TE_phonopy, supercell_matrix=supercell_matrix, primitive_matrix=None) + return parent_structure_TE, supercell_structure_TE, cs_TE, phonopy_TE, fcs_TE, failed @job From 9260b840ab557f7137e50c3d74ae519c77814d93 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Fri, 8 Mar 2024 10:31:32 +0100 Subject: [PATCH 05/96] revert to pytest 8.0.2, 8.1.0 was yanked due to breaking few plugins https://github.com/pytest-dev/pytest/issues/12069 --- CONTRIBUTING.md | 10 +++++----- pyproject.toml | 2 +- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index ec5b8cf8f1..0c150f15d3 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -1,6 +1,6 @@ # Contributing to atomate2 -We love your input! We want to make contributing to as easy and +We love your input! We want to make contributing as easy and transparent as possible, whether it's: - Reporting a bug @@ -32,20 +32,20 @@ make quick and meaningful fixes. When we confirm your bug report, we'll move it to the GitHub issues where its progress can be further tracked. -## Contributing code modifications or additions through Github +## Contributing code modifications or additions through GitHub -We use github to host code, to track issues and feature requests, +We use GitHub to host code, to track issues and feature requests, as well as accept pull requests. We maintain a list of all contributors [here](https://materialsproject.github.io/atomate2/contributors.html). Pull requests are the best way to propose changes to the codebase. -Follow the [Github flow](https://www.atlassian.com/git/tutorials/comparing-workflows/forking-workflow) +Follow the [GitHub flow](https://www.atlassian.com/git/tutorials/comparing-workflows/forking-workflow) for more information on this procedure. The basic procedure for making a PR is: - Fork the repo and create your branch from master. -- Commit your improvements to your branch and push to your Github fork (repo). +- Commit your improvements to your branch and push to your GitHub fork (repo). - When you're finished, go to your fork and make a Pull Request. It will automatically update if you need to make further changes. diff --git a/pyproject.toml b/pyproject.toml index 2a1af4eb75..e48ca8b7f4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -68,7 +68,7 @@ docs = [ "sphinx_design==0.5.0", ] dev = ["pre-commit>=2.12.1"] -tests = ["FireWorks==2.0.3", "pytest-cov==4.1.0", "pytest==8.1.0"] +tests = ["FireWorks==2.0.3", "pytest-cov==4.1.0", "pytest==8.0.2"] strict = [ "PyYAML==6.0.1", # must use >= for ase to not uninstall main branch install in CI From 9f6438150d63706d6f9bf9b63f143932be27b82b Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Fri, 8 Mar 2024 09:57:36 +0000 Subject: [PATCH 06/96] Auto-update pre-commit hooks (#756) Co-authored-by: utf Co-authored-by: Janosh Riebesell From 22b2fa0f7152aa7716906da4cf08672b8960d45d Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 11 Mar 2024 07:20:11 +0000 Subject: [PATCH 07/96] Bump ipython from 8.22.1 to 8.22.2 (#770) Bumps [ipython](https://github.com/ipython/ipython) from 8.22.1 to 8.22.2. - [Release notes](https://github.com/ipython/ipython/releases) - [Commits](https://github.com/ipython/ipython/compare/8.22.1...8.22.2) --- updated-dependencies: - dependency-name: ipython dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index e48ca8b7f4..5cdbf6f95d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -59,7 +59,7 @@ docs = [ "FireWorks==2.0.3", "autodoc_pydantic==2.0.1", "furo==2024.1.29", - "ipython==8.22.1", + "ipython==8.22.2", "jsonschema[format]", "myst_parser==2.0.0", "numpydoc==1.6.0", From 7ff28988b4e7aaf888af044ad531aa3303c3238c Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 18 Mar 2024 07:58:09 +0000 Subject: [PATCH 08/96] Bump chgnet from 0.3.4 to 0.3.5 (#778) Bumps [chgnet](https://github.com/CederGroupHub/chgnet) from 0.3.4 to 0.3.5. - [Release notes](https://github.com/CederGroupHub/chgnet/releases) - [Commits](https://github.com/CederGroupHub/chgnet/compare/v0.3.4...v0.3.5) --- updated-dependencies: - dependency-name: chgnet dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 5cdbf6f95d..7694c77704 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -75,7 +75,7 @@ strict = [ # last known working commit: https://gitlab.com/ase/ase@2bab58f4e "ase>=3.22.1", "cclib==1.8", - "chgnet==0.3.4", + "chgnet==0.3.5", "click==8.1.7", "custodian==2024.2.15", "dscribe==2.1.0", From 919f22c1440a056e3f5802638ca4b6c5fbfd6231 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 18 Mar 2024 07:58:15 +0000 Subject: [PATCH 09/96] Bump pydantic from 2.6.3 to 2.6.4 (#777) Bumps [pydantic](https://github.com/pydantic/pydantic) from 2.6.3 to 2.6.4. - [Release notes](https://github.com/pydantic/pydantic/releases) - [Changelog](https://github.com/pydantic/pydantic/blob/main/HISTORY.md) - [Commits](https://github.com/pydantic/pydantic/compare/v2.6.3...v2.6.4) --- updated-dependencies: - dependency-name: pydantic dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 7694c77704..05295759cd 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -90,7 +90,7 @@ strict = [ "numpy", "phonopy==2.21.2", "pydantic-settings==2.2.1", - "pydantic==2.6.3", + "pydantic==2.6.4", "pymatgen-analysis-defects==2024.2.24", "pymatgen==2024.3.1", "python-ulid==2.2.0", From 33d747adfda16089d6794019828e3988c6a27a6e Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 18 Mar 2024 07:58:28 +0000 Subject: [PATCH 10/96] Bump custodian from 2024.2.15 to 2024.3.12 (#779) Bumps [custodian](https://github.com/materialsproject/custodian) from 2024.2.15 to 2024.3.12. - [Release notes](https://github.com/materialsproject/custodian/releases) - [Changelog](https://github.com/materialsproject/custodian/blob/master/docs/changelog.md) - [Commits](https://github.com/materialsproject/custodian/compare/v2024.2.15...v2024.3.12) --- updated-dependencies: - dependency-name: custodian dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 05295759cd..4519e4ab0e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -77,7 +77,7 @@ strict = [ "cclib==1.8", "chgnet==0.3.5", "click==8.1.7", - "custodian==2024.2.15", + "custodian==2024.3.12", "dscribe==2.1.0", "emmet-core==0.78.0rc4", "ijson==3.2.3", From 67212f73a090b06d0bfad9d41f324fc7cc924cf4 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 25 Mar 2024 07:37:25 +0000 Subject: [PATCH 11/96] Bump phonopy from 2.21.2 to 2.22.0 (#784) Bumps [phonopy](https://phonopy.github.io/phonopy/) from 2.21.2 to 2.22.0. --- updated-dependencies: - dependency-name: phonopy dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 4519e4ab0e..7ae891f1ed 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -88,7 +88,7 @@ strict = [ "monty==2024.2.26", "mp-api==0.40.2", "numpy", - "phonopy==2.21.2", + "phonopy==2.22.0", "pydantic-settings==2.2.1", "pydantic==2.6.4", "pymatgen-analysis-defects==2024.2.24", From c07247eac3e4b56947ccd39ddee9e72e538175f1 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 25 Mar 2024 07:39:04 +0000 Subject: [PATCH 12/96] Bump autodoc-pydantic from 2.0.1 to 2.1.0 (#786) Bumps [autodoc-pydantic](https://github.com/mansenfranzen/autodoc_pydantic) from 2.0.1 to 2.1.0. - [Changelog](https://github.com/mansenfranzen/autodoc_pydantic/blob/main/CHANGELOG.md) - [Commits](https://github.com/mansenfranzen/autodoc_pydantic/compare/v2.0.1...v2.1.0) --- updated-dependencies: - dependency-name: autodoc-pydantic dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 7ae891f1ed..3b9704ddab 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -57,7 +57,7 @@ forcefields = [ ] docs = [ "FireWorks==2.0.3", - "autodoc_pydantic==2.0.1", + "autodoc_pydantic==2.1.0", "furo==2024.1.29", "ipython==8.22.2", "jsonschema[format]", From 4baa32b57ec0bbd323ea3a34464a7595ca1fddac Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 25 Mar 2024 07:39:07 +0000 Subject: [PATCH 13/96] Bump pytest-cov from 4.1.0 to 5.0.0 (#785) Bumps [pytest-cov](https://github.com/pytest-dev/pytest-cov) from 4.1.0 to 5.0.0. - [Changelog](https://github.com/pytest-dev/pytest-cov/blob/master/CHANGELOG.rst) - [Commits](https://github.com/pytest-dev/pytest-cov/compare/v4.1.0...v5.0.0) --- updated-dependencies: - dependency-name: pytest-cov dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 3b9704ddab..e01ebaf76c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -68,7 +68,7 @@ docs = [ "sphinx_design==0.5.0", ] dev = ["pre-commit>=2.12.1"] -tests = ["FireWorks==2.0.3", "pytest-cov==4.1.0", "pytest==8.0.2"] +tests = ["FireWorks==2.0.3", "pytest-cov==5.0.0", "pytest==8.0.2"] strict = [ "PyYAML==6.0.1", # must use >= for ase to not uninstall main branch install in CI From aecb76a5ab80a2e670299a2e3c22e54e6c0a7a57 Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 25 Mar 2024 07:39:13 +0000 Subject: [PATCH 14/96] Bump python-ulid from 2.2.0 to 2.3.0 (#787) Bumps python-ulid from 2.2.0 to 2.3.0. --- updated-dependencies: - dependency-name: python-ulid dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index e01ebaf76c..8f677a51a5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -93,7 +93,7 @@ strict = [ "pydantic==2.6.4", "pymatgen-analysis-defects==2024.2.24", "pymatgen==2024.3.1", - "python-ulid==2.2.0", + "python-ulid==2.3.0", "quippy-ase==0.9.14", "seekpath==2.1.0", "typing-extensions==4.10.0", From 4cc71d21600ff2cfcb2aaa26243f3902c0f5782f Mon Sep 17 00:00:00 2001 From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com> Date: Mon, 25 Mar 2024 07:39:33 +0000 Subject: [PATCH 15/96] Bump cclib from 1.8 to 1.8.1 (#788) Bumps [cclib](https://github.com/cclib/cclib) from 1.8 to 1.8.1. - [Release notes](https://github.com/cclib/cclib/releases) - [Commits](https://github.com/cclib/cclib/compare/v1.8...v1.8.1) --- updated-dependencies: - dependency-name: cclib dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 8f677a51a5..173f5fd514 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -74,7 +74,7 @@ strict = [ # must use >= for ase to not uninstall main branch install in CI # last known working commit: https://gitlab.com/ase/ase@2bab58f4e "ase>=3.22.1", - "cclib==1.8", + "cclib==1.8.1", "chgnet==0.3.5", "click==8.1.7", "custodian==2024.3.12", From 16b7266bc967ae0932d7f717bd3c7143bedf07d1 Mon Sep 17 00:00:00 2001 From: Runze Liu <146490083+rul048@users.noreply.github.com> Date: Thu, 28 Mar 2024 03:59:50 -0700 Subject: [PATCH 16/96] Corrected typo in doc (#775) By default the data is loaded by phonopy.load() instead of phonon.load(). Co-authored-by: Alex Ganose --- src/atomate2/common/schemas/phonons.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/common/schemas/phonons.py b/src/atomate2/common/schemas/phonons.py index 8d6ccfd757..9c4b66af0d 100644 --- a/src/atomate2/common/schemas/phonons.py +++ b/src/atomate2/common/schemas/phonons.py @@ -329,7 +329,7 @@ def from_forces_born( # Produces all force constants phonon.produce_force_constants(forces=set_of_forces) - # with phonon.load("phonopy.yaml") the phonopy API can be used + # with phonopy.load("phonopy.yaml") the phonopy API can be used phonon.save("phonopy.yaml") # get phonon band structure From 11c7ff16b8fe5e91556f91363dcd11d9b600cfcb Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe Date: Fri, 29 Mar 2024 13:45:01 -0700 Subject: [PATCH 17/96] fixes 1. using replace instead of add in hiphive_static_calcs job 2. ensuring that the given structure. in primitive, if not then converting to prim structure. 3. updated logic to write the FC_3rd order file 4. ruff fixes 5. added support of amabte, shengbte, and phono3py in LTC calculation 6. updated logic to only use lambda=0 for TI, when imag_modes_bool = False --- src/atomate2/common/jobs/hiphive.py | 114 +++++++++++++++++----------- 1 file changed, 70 insertions(+), 44 deletions(-) diff --git a/src/atomate2/common/jobs/hiphive.py b/src/atomate2/common/jobs/hiphive.py index aaacfcfe73..75095400c8 100644 --- a/src/atomate2/common/jobs/hiphive.py +++ b/src/atomate2/common/jobs/hiphive.py @@ -48,6 +48,7 @@ # Phonopy & Phono3py from phonopy import Phonopy +from phonopy.interface.hiphive_interface import phonopy_atoms_to_ase from phonopy.structure.atoms import PhonopyAtoms from pymatgen.io.ase import AseAtomsAdaptor from pymatgen.io.phonopy import ( @@ -57,6 +58,7 @@ get_phonopy_structure, ) from pymatgen.io.shengbte import Control +from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.transformations.standard_transformations import SupercellTransformation from atomate2.common.jobs.phonons import get_supercell_size, run_phonon_displacements @@ -78,7 +80,8 @@ # Temperature at which lattice thermal conductivity is calculated # If renorm. is performed, T_RENORM overrides T_KLAT for lattice thermal conductivity # T_KLAT = {"t_min":100,"t_max":1500,"t_step":100} #[i*100 for i in range(0,11)] -T_KLAT = 300 # [i*100 for i in range(0,11)] +# T_KLAT = [300] # [i*100 for i in range(0,11)] +T_KLAT = {"min":100,"max":1000,"step":100} #[i*100 for i in range(0,11)] T_THERMAL_CONDUCTIVITY = [0, 100, 200, 300] # [i*100 for i in range(0,16)] IMAGINARY_TOL = 0.025 # in THz FIT_METHOD = "rfe" @@ -170,7 +173,7 @@ def hiphive_static_calcs( outputs["structure_data"] = json_saver.output[2] outputs["current_dir"] = json_saver.output[3] - return Response(addition=jobs, output=outputs) + return Response(replace=jobs, output=outputs) @job def generate_hiphive_displacements( @@ -447,6 +450,7 @@ def run_hiphive( """ logger.info(f"cutoffs = {cutoffs}") logger.info(f"disp_cut is {disp_cut}") + logger.info(f"prev_dir_json_saver is {prev_dir_json_saver} this is for def run_hiphive") copy_hiphive_outputs(prev_dir_json_saver) @@ -458,9 +462,12 @@ def run_hiphive( supercell_structure = structure_data["supercell_structure"] supercell_matrix = np.array(structure_data["supercell_matrix"]) + parent_structure = SpacegroupAnalyzer(parent_structure).find_primitive() #TODO refactor this later + if cutoffs is None: cutoffs = get_cutoffs(supercell_structure) logger.info(f"cutoffs is {cutoffs}") + # cutoffs = [cutoffs[7], cutoffs[18], cutoffs[21], cutoffs[24], cutoffs[25]] #TODO, for testing purpose. Remove this line later else: pass @@ -492,20 +499,20 @@ def run_hiphive( mean_displacements = np.linalg.norm(displacements, axis=1).mean() logger.info(f"Mean displacements while reading individual displacements: {mean_displacements}") - logger.info(f'forces in 0th structure are {structures[0].get_array("forces")}') - logger.info( - f'displacements in 0th structure are {structures[0].get_array("displacements")}' - ) + # logger.info(f'forces in 0th structure are {structures[0].get_array("forces")}') + # logger.info( + # f'displacements in 0th structure are {structures[0].get_array("displacements")}' + # ) - logger.info(f'forces in 1st structure are {structures[1].get_array("forces")}') - logger.info( - f'displacements in 1st structure are {structures[1].get_array("displacements")}' - ) + # logger.info(f'forces in 1st structure are {structures[1].get_array("forces")}') + # logger.info( + # f'displacements in 1st structure are {structures[1].get_array("displacements")}' + # ) - logger.info(f'forces in 2nd structure are {structures[2].get_array("forces")}') - logger.info( - f'displacements in 2nd structure are {structures[2].get_array("displacements")}' - ) + # logger.info(f'forces in 2nd structure are {structures[2].get_array("forces")}') + # logger.info( + # f'displacements in 2nd structure are {structures[2].get_array("displacements")}' + # ) all_cutoffs = cutoffs logger.info(f"all_cutoffs is {all_cutoffs}") @@ -560,10 +567,15 @@ def run_hiphive( if fitting_data["n_imaginary"] == 0: logger.info("No imaginary modes! Writing ShengBTE files") atoms = AseAtomsAdaptor.get_atoms(parent_structure) - fcs.write_to_shengBTE("FORCE_CONSTANTS_3RD", atoms, order=3) + # fcs.write_to_shengBTE("FORCE_CONSTANTS_3RD", atoms, order=3) fcs.write_to_phonopy("FORCE_CONSTANTS_2ND", format="text") ForceConstants.write_to_phonopy(fcs, "fc2.hdf5", "hdf5") - ForceConstants.write_to_phono3py(fcs, "fc3.hdf5", 3) + ForceConstants.write_to_phono3py(fcs, "fc3.hdf5", "hdf5") + ### detour from hdf5 + supercell_atoms = phonopy_atoms_to_ase(phonopy.supercell) + FCS = ForceConstants.read_phono3py(supercell_atoms, "fc3.hdf5", order=3) + FCS.write_to_shengBTE("FORCE_CONSTANTS_3RD", atoms, order=3, fc_tol=1e-4) + else: logger.info("ShengBTE files not written due to imaginary modes.") logger.info("You may want to perform phonon renormalization.") @@ -947,9 +959,9 @@ def harmonic_properties( structure: Structure, supercell_matrix: np.ndarray, fcs: ForceConstants, - temperature: List, + temperature: list, imaginary_tol: float = IMAGINARY_TOL -) -> Tuple[Dict,Phonopy]: +) -> tuple[dict,Phonopy]: """ Uses the force constants to extract phonon properties. Used for comparing the accuracy of force constant fits. @@ -1129,11 +1141,6 @@ def gruneisen( grun_tot.append(get_total_grun(omega,grun,kweight,temp)) grun_tot = np.nan_to_num(np.array(grun_tot)) - # grun_tot = [ - # np.nan_to_num(np.array(get_total_grun(omega, grun, kweight, temp))) - # for temp in temperature - # ] - # linear thermal expansion coefficeint and fraction if bulk_modulus is None: cte = None @@ -1153,7 +1160,6 @@ def gruneisen( logger.info(f"bulk_modulus: {bulk_modulus}") # cte = grun_tot*heat_capacity.repeat(3)/(vol/10**30)/(bulk_modulus*10**9)/3 cte = grun_tot*heat_capacity.repeat(3).reshape(len(heat_capacity),3)/(vol/10**30)/(bulk_modulus*10**9)/3 - # cte = grun_tot*heat_capacity.repeat(3).reshape(1,3)/(vol/10**30)/(bulk_modulus*10**9)/3 cte = np.nan_to_num(cte) if len(temperature)==1: dLfrac = cte*temperature @@ -1214,11 +1220,11 @@ def run_thermal_cond_solver( file. """ if therm_cond_solver == "almabte": - therm_cond_solver_cmd = Atomate2Settings.ALMABTE_CMD + therm_cond_solver_cmd = Atomate2Settings().ALMABTE_CMD elif therm_cond_solver == "shengbte": - therm_cond_solver_cmd = Atomate2Settings.SHENGBTE_CMD + therm_cond_solver_cmd = Atomate2Settings().SHENGBTE_CMD elif therm_cond_solver == "phono3py": - therm_cond_solver_cmd = Atomate2Settings.PHONO3PY_CMD + therm_cond_solver_cmd = Atomate2Settings().PHONO3PY_CMD logger.info(f"therm_cond_solver_cmd = {therm_cond_solver_cmd}") therm_cond_solver_cmd = expandvars(therm_cond_solver_cmd) @@ -1233,10 +1239,14 @@ def run_thermal_cond_solver( structure_data = loadfn("structure_data.json") structure = structure_data["structure"] supercell_matrix = structure_data["supercell_matrix"] + + structure = SpacegroupAnalyzer(structure).find_primitive() #TODO refactor this later logger.info(f"Temperature = {temperature}") temperature = temperature if temperature is not None else T_KLAT + logger.info(f"Temperature = {temperature}") + logger.info(f"type of temperature = {type(temperature)}") renormalized = renormalized if renormalized is not None else False @@ -1246,9 +1256,9 @@ def run_thermal_cond_solver( if isinstance(temperature, (int, float)): pass elif isinstance(temperature, dict): - temperature["t_min"] - temperature["t_max"] - temperature["t_step"] + temperature["min"] + temperature["max"] + temperature["step"] else: raise ValueError("Unsupported temperature type, must be float or dict") @@ -1296,7 +1306,7 @@ def run_thermal_cond_solver( @job def run_fc_to_pdos( renormalized: bool | None = None, - renorm_temperature: str | None = None, + # renorm_temperature: str | None = None, mesh_density: float | None = None, prev_dir_json_saver: str | None = None, loop: int | None = None, @@ -1328,7 +1338,7 @@ def run_fc_to_pdos( logger.info(f"loop = {loop}") renormalized = renormalized if renormalized else False - renorm_temperature = renorm_temperature if renorm_temperature else None + # renorm_temperature = renorm_temperature if renorm_temperature else None mesh_density = mesh_density if mesh_density else 100.0 structure_data = loadfn(f"structure_data_{loop}.json") @@ -1366,7 +1376,7 @@ def run_fc_to_pdos( f"Finished inserting renormalized force constants and phonon data at {T} K" ) - return uniform_bs, lm_bs, dos + return uniform_bs, lm_bs, dos, prev_dir_json_saver def _get_fc_fsid(structure: Structure, @@ -1397,14 +1407,11 @@ def run_hiphive_renormalization( temperature: float, renorm_method: str, nconfig: int, - conv_thresh: float, - max_iter: int, renorm_TE_iter: bool, bulk_modulus: float, - mesh_density: float, prev_dir_hiphive: str, loop: int, -) -> list[str]: +) -> list[str, dict[str, Any]]: """ Phonon renormalization using hiPhive. @@ -1484,16 +1491,21 @@ def run_hiphive_renormalization( TD_structure_data["structure"] = parent_structure_TD TD_structure_data["supercell_structure"] = supercell_structure_TD + imag_modes_bool = TD_data["n_imaginary"] > 0 # True if imaginary modes exist + # Thermodynamic integration for anharmonic free energy - TD_data = thermodynamic_integration_ifc(TD_data, # everything TD - fcs, # original - param, # original - ) + TD_data = thermodynamic_integration_ifc( + TD_data, # everything TD + fcs, # original + param, # original + imag_modes_bool, # if False, only uses lambda=0 + ) # write results logger.info("Writing renormalized results") fcs_TD = TD_data['fcs'] fcs_TD.write("force_constants.fcs") - if "n_imaginary" in TD_data: + # if "n_imaginary" in TD_data: + if TD_data["n_imaginary"] != 0: thermal_keys = ["temperature","free_energy","entropy","heat_capacity", "free_energy_correction_S","free_energy_correction_SC", "free_energy_correction_TI"] @@ -1519,7 +1531,7 @@ def run_hiphive_renormalization( current_dir = os.getcwd() - return [current_dir] + return [current_dir, TD_thermal_data] def run_renormalization( @@ -1611,6 +1623,7 @@ def thermodynamic_integration_ifc( param: np.ndarray, lambda_array: np.ndarray = np.array([0, 0.1, 0.3, 0.5, 0.7, 0.9, 1]), TI_nconfig=3, + imag_modes_bool: bool = True ) -> dict: supercell_structure = TD_data["supercell_structure"] cs = TD_data['cs'] @@ -1621,6 +1634,8 @@ def thermodynamic_integration_ifc( supercell_atoms = AseAtomsAdaptor.get_atoms(supercell_structure) renorm = Renormalization(cs, supercell_atoms, param, fcs, T, 'least_squares', 'rfe', param_TD, fcs_TD) matcov_TD, matcov_BO, matcov_TDBO = renorm.born_oppenheimer_qcv(TI_nconfig) + if not imag_modes_bool: + lambda_array = np.array([0]) correction_TI = renorm.thermodynamic_integration(lambda_array, matcov_TD, matcov_BO, matcov_TDBO, TI_nconfig) TD_data["free_energy_correction_TI"] = correction_TI return TD_data @@ -1699,6 +1714,7 @@ def run_lattice_thermal_conductivity( # files needed to run ShengBTE logger.info("We are in Lattice Thermal Conductivity... 1") + logger.info(f"previ_dir_hiphive in def run_lattice_thermal_conductivity = {prev_dir_hiphive}") if renormalized: @@ -1727,5 +1743,15 @@ def run_lattice_thermal_conductivity( loop=loop, therm_cond_solver=therm_cond_solver ) + shengbte.update_config({"manager_config": {"_fworker": "gpu_reg_fworker"}}) #change to gpu_fworker + shengbte.name += f" {temperature} {loop}" + shengbte.metadata.update( + { + "tag": [ + f"run_thermal_cond_solver_{loop}", + f"loop={loop}", + ] + } + ) - return Response(replace=shengbte) + return Response(addition=shengbte) From bad7f5e2d086771fdb67c961cfa05507cfbccff7 Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe Date: Fri, 29 Mar 2024 13:54:19 -0700 Subject: [PATCH 18/96] fixes 1. ruff fixes 2. updated class attributes 3. added bulk modulus to the metadata 4. #TODO: Implement Quality Control Job 5. updated fireworks config for each job 6. updated definition to extract phonon dispersion 7. updated definition to extract LTC, depending upon whether or not renormalization was performed. 8. updated name of the flow --- src/atomate2/common/flows/hiphive.py | 211 ++++++++++++++++----------- 1 file changed, 126 insertions(+), 85 deletions(-) diff --git a/src/atomate2/common/flows/hiphive.py b/src/atomate2/common/flows/hiphive.py index c58421c5a6..8ac63883f4 100644 --- a/src/atomate2/common/flows/hiphive.py +++ b/src/atomate2/common/flows/hiphive.py @@ -23,7 +23,6 @@ ) # Atomate2 packages -from atomate2.vasp.jobs.core import StaticMaker from atomate2.vasp.jobs.phonons import PhononDisplacementMaker from atomate2.vasp.sets.core import StaticSetGenerator @@ -97,9 +96,6 @@ class BaseHiphiveMaker(Maker, ABC): Temperatures for renormalization calculations, default is [1500]. T_KLAT (int): Temperature for lattice thermal conductivity calculation, default is 300. - T_THERMAL_CONDUCTIVITY (list): - Temperatures for thermal conductivity calculations, - default is [0, 100, 200, 300]. FIT_METHOD (str): Method for fitting force constants, default is "rfe". RENORM_METHOD (str): @@ -131,20 +127,13 @@ class BaseHiphiveMaker(Maker, ABC): i * 100 for i in range(21) ] # Temp. for phonopy calc. of thermo. properties (free energy etc.) T_RENORM: ClassVar[list[int]] = [ - 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000 # 400 + 1500, 2000, 2500, 2700, 3000 # 300, 500, 600, 700, 800, 900, 1000 ] # [i*100 for i in range(0,16)] # Temp. at which renorm. is to be performed - # Temperature at which lattice thermal conductivity is calculated # If renormalization is performed, # T_RENORM overrides T_KLAT for lattice thermal conductivity - T_KLAT: ClassVar[list[int]] = [100, 200, 300, 400] # [i*100 for i in range(0,11)] - T_THERMAL_CONDUCTIVITY: ClassVar[list[int]] = [ - 0, - 100, - 200, - 300, - ] # [i*100 for i in range(0,16)] + T_KLAT: ClassVar[dict] = {"min":100,"max":1000,"step":100} #[i*100 for i in range(0,11)] FIT_METHOD = "rfe" - RENORM_METHOD = "least_squares" + RENORM_METHOD = "least_squares" # pseudoinverse RENORM_NCONFIG = 5 # Changed from 50 RENORM_CONV_THRESH = 0.1 # meV/atom RENORM_MAX_ITER = 30 # Changed from 20 @@ -239,6 +228,7 @@ def make( if self.prev_calc_dir_argname is not None: bulk_kwargs[self.prev_calc_dir_argname] = prev_dir bulk = self.bulk_relax_maker.make(structure, **bulk_kwargs) + bulk.update_config({"manager_config": {"_fworker": "gpu_fworker"}}) #change to gpu_fworker jobs.append(bulk) outputs.append(bulk.output) structure = bulk.output.structure @@ -248,6 +238,7 @@ def make( { "tag": [ f"mp_id={mpid}", + f"bulk_modulus={bulk_modulus}", f"relax_{loops}", f"nConfigsPerStd={n_structures}", f"fixedDispls={fixed_displs}", @@ -277,7 +268,6 @@ def make( ) jobs.append(static_calcs) - # 3. Hiphive Fitting of FCPs upto 4th order fit_force_constant = run_hiphive( fit_method=fit_method, @@ -291,12 +281,14 @@ def make( cutoffs=cutoffs ) fit_force_constant.name += f" {loops}" + fit_force_constant.update_config({"manager_config": {"_fworker": "cpu_reg_fworker"}}) jobs.append(fit_force_constant) outputs.append(fit_force_constant.output) fit_force_constant.metadata.update( { "tag": [ f"mp_id={mpid}", + f"bulk_modulus={bulk_modulus}", f"fit_force_constant_{loops}", f"nConfigsPerStd={n_structures}", f"fixedDispls={fixed_displs}", @@ -307,48 +299,50 @@ def make( } ) - # # 7. Quality Control Job to check if the desired Test RMSE is achieved, - # # if not, then increase the number of structures -- - # # Using "addintion" feature of jobflow - # loops += 1 - # n_structures += 1 - # logger.info(f"Number of structures increased to {n_structures}") - # logger.info(f"loop = {loops}") - # error_check_job = quality_control( - # rmse_test=fit_force_constant.output[5], - # n_structures=n_structures, - # fixedDispls=fixed_displs, - # loop=loops, - # fit_method=fit_method, - # disp_cut=disp_cut, - # bulk_modulus=bulk_modulus, - # temperature_qha=temperature_qha, - # mesh_density=mesh_density, - # imaginary_tol=imaginary_tol, - # prev_dir_json_saver=static_calcs.output["current_dir"], - # prev_dir=prev_dir, - # supercell_matrix=supercell_matrix, - # # supercell_matrix_kwargs=supercell_matrix_kwargs, - # ) - # error_check_job.name += f" {loops}" - # jobs.append(error_check_job) - # outputs.append(error_check_job.output) - # error_check_job.metadata.update( - # { - # "tag": [ - # f"error_check_job_{loops}", - # f"nConfigsPerStd={n_structures}", - # f"fixedDispls={fixed_displs}", - # f"dispCut={disp_cut}", - # # f"supercell_matrix_kwargs={supercell_matrix_kwargs}", - # f"supercell_matrix={supercell_matrix}", - # f"loop={loops}", - # ] - # } - # ) + #TODO: Implement Quality Control Job + # # # # # # 7. Quality Control Job to check if the desired Test RMSE is achieved, + # # # # # # if not, then increase the number of structures -- + # # # # # # Using "addintion" feature of jobflow + # # # # # loops += 1 + # # # # # n_structures += 1 + # # # # # logger.info(f"Number of structures increased to {n_structures}") + # # # # # logger.info(f"loop = {loops}") + # # # # # error_check_job = quality_control( + # # # # # rmse_test=fit_force_constant.output[5], + # # # # # n_structures=n_structures, + # # # # # fixedDispls=fixed_displs, + # # # # # loop=loops, + # # # # # fit_method=fit_method, + # # # # # disp_cut=disp_cut, + # # # # # bulk_modulus=bulk_modulus, + # # # # # temperature_qha=temperature_qha, + # # # # # mesh_density=mesh_density, + # # # # # imaginary_tol=imaginary_tol, + # # # # # prev_dir_json_saver=static_calcs.output["current_dir"], + # # # # # prev_dir=prev_dir, + # # # # # supercell_matrix=supercell_matrix, + # # # # # # supercell_matrix_kwargs=supercell_matrix_kwargs, + # # # # # ) + # # # # # error_check_job.name += f" {loops}" + # # # # # jobs.append(error_check_job) + # # # # # outputs.append(error_check_job.output) + # # # # # error_check_job.metadata.update( + # # # # # { + # # # # # "tag": [ + # # # # # f"error_check_job_{loops}", + # # # # # f"nConfigsPerStd={n_structures}", + # # # # # f"fixedDispls={fixed_displs}", + # # # # # f"dispCut={disp_cut}", + # # # # # # f"supercell_matrix_kwargs={supercell_matrix_kwargs}", + # # # # # f"supercell_matrix={supercell_matrix}", + # # # # # f"loop={loops}", + # # # # # ] + # # # # # } + # # # # # ) # 4. Perform phonon renormalization to obtain temperature-dependent # force constants using hiPhive + outputs_renorm = [] if renormalize: for temperature in renormalize_temperature: nconfig = renormalize_nconfig * (1 + temperature // 100) @@ -365,11 +359,15 @@ def make( loop=loops, ) renormalization.name += f" {temperature} {loops}" + renormalization.update_config({"manager_config": {"_fworker": "cpu_reg_fworker"}}) jobs.append(renormalization) + outputs_renorm.append(renormalization.output) outputs.append(renormalization.output) renormalization.metadata.update( { "tag": [ + f"mp_id={mpid}", + f"bulk_modulus={bulk_modulus}", f"run_renormalization_{loops}", f"nConfigsPerStd={n_structures}", f"fixedDispls={fixed_displs}", @@ -381,29 +379,22 @@ def make( ) # 5. Extract Phonon Band structure & DOS from FC - if renormalize: - fc_pdos_pb_to_db = run_fc_to_pdos( - renormalized=renormalize, - renorm_temperature=renormalize_temperature, - mesh_density=mesh_density, - prev_dir_json_saver=renormalization.output[0], - loop=loops, - ) - else: - fc_pdos_pb_to_db = run_fc_to_pdos( + # for 0K + fc_pdos_pb_to_db = run_fc_to_pdos( renormalized=renormalize, - renorm_temperature=renormalize_temperature, mesh_density=mesh_density, prev_dir_json_saver=fit_force_constant.output[4], loop=loops, ) - fc_pdos_pb_to_db.name += f" {loops}" + fc_pdos_pb_to_db.name += f" {loops} 0K" jobs.append(fc_pdos_pb_to_db) outputs.append(fc_pdos_pb_to_db.output) fc_pdos_pb_to_db.metadata.update( { "tag": [ f"mp_id={mpid}", + f"bulk_modulus={bulk_modulus}", + f"temperature=0K" f"fc_pdos_pb_to_db_{loops}", f"nConfigsPerStd={n_structures}", f"fixedDispls={fixed_displs}", @@ -413,7 +404,35 @@ def make( ] } ) + # for finite temperatures + if renormalize: + for i, temperature in enumerate(renormalize_temperature): + fc_pdos_pb_to_db = run_fc_to_pdos( + renormalized=renormalize, + mesh_density=mesh_density, + prev_dir_json_saver=outputs_renorm[i][0], + loop=loops, + ) + fc_pdos_pb_to_db.name += f" {loops} {temperature}K" + jobs.append(fc_pdos_pb_to_db) + outputs.append(fc_pdos_pb_to_db.output) + fc_pdos_pb_to_db.metadata.update( + { + "tag": [ + f"mp_id={mpid}", + f"bulk_modulus={bulk_modulus}", + f"temperature={temperature}K" + f"fc_pdos_pb_to_db_{loops}", + f"nConfigsPerStd={n_structures}", + f"fixedDispls={fixed_displs}", + f"dispCut={disp_cut}", + f"supercell_matrix={supercell_matrix}", + f"loop={loops}", + ] + } + ) + # prev_dir_hiphive = "/Users/HPSahasrabuddhe/Desktop/Acads/3rd_sem/MSE 299/Hiphive_Atomate2_integration/HPS_hiphive/job_2024-03-28-05-45-16-259235-19145" # 6. Lattice thermal conductivity calculation using Sheng BTE if calculate_lattice_thermal_conductivity: if renormalize: @@ -434,36 +453,58 @@ def make( prev_dir_hiphive=fit_force_constant.output[4], therm_cond_solver= self.THERM_COND_SOLVER ) + lattice_thermal_conductivity.name += f" {temperatures} {loops}" + lattice_thermal_conductivity.update_config({"manager_config": {"_fworker": "gpu_fworker"}}) #change to gpu_fworker + jobs.append(lattice_thermal_conductivity) + outputs.append(lattice_thermal_conductivity.output) + lattice_thermal_conductivity.metadata.update( + { + "tag": [ + f"mp_id={mpid}", + f"bulk_modulus={bulk_modulus}", + f"run_lattice_thermal_conductivity_{loops}", + f"nConfigsPerStd={n_structures}", + f"fixedDispls={fixed_displs}", + f"dispCut={disp_cut}", + f"supercell_matrix_kwargs={self.supercell_matrix_kwargs}", + f"supercell_matrix={supercell_matrix}", + f"loop={loops}", + ] + } + ) else: - for _, T in enumerate(temperatures): + for t, T in enumerate(temperatures): if T == 0: continue lattice_thermal_conductivity = run_lattice_thermal_conductivity( renormalized=renormalize, temperature=T, loop=loops, - prev_dir_hiphive=fit_force_constant.output[4], + prev_dir_hiphive=outputs_renorm[t][0], therm_cond_solver= self.THERM_COND_SOLVER ) - lattice_thermal_conductivity.name += f" {loops}" - jobs.append(lattice_thermal_conductivity) - outputs.append(lattice_thermal_conductivity.output) - lattice_thermal_conductivity.metadata.update( - { - "tag": [ - f"run_lattice_thermal_conductivity_{loops}", - f"nConfigsPerStd={n_structures}", - f"fixedDispls={fixed_displs}", - f"dispCut={disp_cut}", - # f"supercell_matrix_kwargs={supercell_matrix_kwargs}", - f"supercell_matrix={supercell_matrix}", - f"loop={loops}", - ] - } - ) + lattice_thermal_conductivity.name += f" {T} {loops}" + lattice_thermal_conductivity.update_config({"manager_config": {"_fworker": "gpu_fworker"}}) #change to gpu_fworker + jobs.append(lattice_thermal_conductivity) + outputs.append(lattice_thermal_conductivity.output) + lattice_thermal_conductivity.metadata.update( + { + "tag": [ + f"mp_id={mpid}", + f"bulk_modulus={bulk_modulus}", + f"run_lattice_thermal_conductivity_{loops}", + f"nConfigsPerStd={n_structures}", + f"fixedDispls={fixed_displs}", + f"dispCut={disp_cut}", + f"supercell_matrix_kwargs={self.supercell_matrix_kwargs}", + f"supercell_matrix={supercell_matrix}", + f"loop={loops}", + ] + } + ) - return Flow(jobs=jobs, output=outputs, name=f"{mpid}_ShengBTE_" + return Flow(jobs=jobs, output=outputs, name=f"{mpid}_{self.THERM_COND_SOLVER}_" f"{fixed_displs}_" f"{self.name}") From c45b616d4431d2ce67c806a87e3fb012285693cc Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe Date: Fri, 29 Mar 2024 13:55:28 -0700 Subject: [PATCH 19/96] customized INCAR tags using tags in accordance with atomate LD workflow --- src/atomate2/vasp/flows/hiphive.py | 38 ++++++++++++++++++++++++------ 1 file changed, 31 insertions(+), 7 deletions(-) diff --git a/src/atomate2/vasp/flows/hiphive.py b/src/atomate2/vasp/flows/hiphive.py index 3ff759b4e9..56e5c884bd 100644 --- a/src/atomate2/vasp/flows/hiphive.py +++ b/src/atomate2/vasp/flows/hiphive.py @@ -84,17 +84,41 @@ class HiphiveMaker(BaseHiphiveMaker): input_set_generator = StaticSetGenerator( user_kpoints_settings={"reciprocal_density": 500}, user_incar_settings={ - "IBRION": 2, + # "IBRION": 2, + # "ISIF": 3, + # "ENCUT": 600, # Changed this from 600 + # "EDIFF": 1e-7, + # "LAECHG": False, + # "ALGO": "Normal", + # "NSW": 0, + # "LCHARG": False, + # "LREAL": True + + "ADDGRID": True, + "ALGO": "Normal", + "EDIFF": 1e-06, + "ENCUT": 600, + "GGA": "PS", + "IBRION": -1, "ISIF": 3, - "ENCUT": 700, # Changed this from 600 - "EDIFF": 1e-7, + "ISMEAR": 0, + "ISPIN": 2, "LAECHG": False, - "ALGO": "Normal", - "NSW": 0, + "LASPH": True, "LCHARG": False, - "LREAL": True + "LORBIT": 11, + "LREAL": "Auto", + "LVHAR": False, + "LVTOT": False, + "LWAVE": False, + # "MAGMOM": 250*0.6, + "NCORE": 6, + "NELM": 100, + "NSW": 0, + "PREC": "Accurate", + "SIGMA": 0.1, }, - auto_ispin=True, + # auto_ispin=True, ) ) ) From 7250e2a6dbb42f89ec4f5831ddde03c6f16dbbe4 Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe Date: Fri, 29 Mar 2024 13:58:01 -0700 Subject: [PATCH 20/96] adding LTC calculators 1. supports shengBTE, almaBTE & phono3py as of now. 2. before running any of these calculators, make sure to successfully compile them as explained on their respective websites. 3.Also, remember to put the execution command for each of these calculators in atomate2.yaml file --- src/atomate2/settings.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 79b222660e..c57bdbaef4 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -194,12 +194,12 @@ class Atomate2Settings(BaseSettings): # ShengBTE settings SHENGBTE_CMD: str = Field( - "shengbte", description="Command to run 3 phonon ShengBTE." + "ShengBTE", description="Command to run 3 phonon ShengBTE." ) # AlmaBTE settings ALMABTE_CMD: str = Field( - "almabte", description="Command to run 4 phonon AlmaBTE." + "ShengBTE", description="Command to run 4 phonon AlmaBTE." ) # Phono3py settings From 82ef1c0649fefafd8e29fe85fca9185b65596c34 Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe Date: Fri, 29 Mar 2024 13:58:54 -0700 Subject: [PATCH 21/96] added anharmonicphonons block in pyproject.yaml --- pyproject.toml | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 2c2c3c22ee..c535cad1f4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -52,7 +52,10 @@ forcefields = [ "quippy-ase>=0.9.14", ] anharmonicphonons = [ - "phono3py", + "phonopy>=2.21.0", + "hiphive @ git+https://gitlab.com/jsyony37/hiphive.git@personal#egg=hiphive", + "f90nml==1.4.4", + "spglib>=2.2.0", "ase>=3.22.1",] docs = [ "FireWorks==2.0.3", @@ -96,7 +99,6 @@ strict = [ "seekpath==2.1.0", "typing-extensions==4.10.0", "python-ulid==2.2.0", - "phono3py==2.5.1" ] [project.scripts] @@ -170,6 +172,7 @@ lint.ignore = [ "FBT002", "FIX002", "G004", # logging uses fstring + "ISC001", "PD011", # pandas-use-of-dot-values "PERF203", # try-except-in-loop "PLR", # pylint-refactor @@ -179,10 +182,10 @@ lint.ignore = [ "PTH", # prefer Pathlib to os.path "RUF013", # implicit-optional "S324", # use of insecure hash function + "S507", # paramiko auto trust "SLF", # private member accessed outside class "TD", # TODOs "TRY003", # long message outside exception class - "S507", # paramiko auto trust ] lint.pydocstyle.convention = "numpy" lint.isort.known-first-party = ["atomate2"] From 8889d3edfccb91080d08372762629d24fe9be14d Mon Sep 17 00:00:00 2001 From: Hrushikesh Sahasrabuddhe Date: Fri, 29 Mar 2024 15:03:31 -0700 Subject: [PATCH 22/96] update the logic to use lambda=0 for TI the decision is now made based on whether n_imaginary > 0 from the fitting_data.json @ 0K --- src/atomate2/common/jobs/hiphive.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/atomate2/common/jobs/hiphive.py b/src/atomate2/common/jobs/hiphive.py index 75095400c8..31a97e90c6 100644 --- a/src/atomate2/common/jobs/hiphive.py +++ b/src/atomate2/common/jobs/hiphive.py @@ -1440,6 +1440,9 @@ def run_hiphive_renormalization( # thermal_data = loadfn("thermal_data.json") # thermal_data = thermal_data["heat_capacity"] + n_imaginary_orig = fitting_data["n_imaginary"] + imag_modes_bool = n_imaginary_orig > 0 # True if imaginary modes exist + cutoffs = fitting_data["cutoffs"] fit_method = fitting_data["fit_method"] @@ -1491,8 +1494,6 @@ def run_hiphive_renormalization( TD_structure_data["structure"] = parent_structure_TD TD_structure_data["supercell_structure"] = supercell_structure_TD - imag_modes_bool = TD_data["n_imaginary"] > 0 # True if imaginary modes exist - # Thermodynamic integration for anharmonic free energy TD_data = thermodynamic_integration_ifc( TD_data, # everything TD From ad8257cbee63c10d96d31c2979379906e52cb8bc Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Mon, 1 Apr 2024 13:05:14 +0200 Subject: [PATCH 23/96] Warn on non-default `ATOMATE2_CONFIG_FILE` that's not found (#794) * move _ENV_PREFIX = "atomate2_" into module scope * construct env var name ATOMATE2_CONFIG_FILE from _ENV_PREFIX and use in warn/err msg use monkeypatch.setenv to restore env var after test * Add warning for non-existent non-default config file * test no warning if config path is default and file does not exist * test warning if config path is non-default and file does not exist --- .pre-commit-config.yaml | 4 ++-- src/atomate2/settings.py | 15 ++++++++++---- tests/common/test_settings.py | 37 +++++++++++++++++++++++------------ 3 files changed, 37 insertions(+), 19 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 15a47fac54..95d92a2a38 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -2,7 +2,7 @@ default_language_version: python: python3 repos: - repo: https://github.com/charliermarsh/ruff-pre-commit - rev: v0.3.0 + rev: v0.3.4 hooks: - id: ruff args: [--fix] @@ -29,7 +29,7 @@ repos: - id: rst-directive-colons - id: rst-inline-touching-normal - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.8.0 + rev: v1.9.0 hooks: - id: mypy files: ^src/ diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index c8699218ee..77cea19918 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -10,6 +10,7 @@ from pydantic_settings import BaseSettings, SettingsConfigDict _DEFAULT_CONFIG_FILE_PATH = "~/.atomate2.yaml" +_ENV_PREFIX = "atomate2_" class Atomate2Settings(BaseSettings): @@ -190,7 +191,7 @@ class Atomate2Settings(BaseSettings): None, description="Additional settings applied to AMSET settings file." ) - model_config = SettingsConfigDict(env_prefix="atomate2_") + model_config = SettingsConfigDict(env_prefix=_ENV_PREFIX) @model_validator(mode="before") @classmethod @@ -205,14 +206,15 @@ def load_default_settings(cls, values: dict[str, Any]) -> dict[str, Any]: """ from monty.serialization import loadfn - config_file_path = values.get("CONFIG_FILE", _DEFAULT_CONFIG_FILE_PATH) + config_file_path = values.get(key := "CONFIG_FILE", _DEFAULT_CONFIG_FILE_PATH) + env_var_name = f"{_ENV_PREFIX.upper()}{key}" config_file_path = Path(config_file_path).expanduser() new_values = {} if config_file_path.exists(): if config_file_path.stat().st_size == 0: warnings.warn( - f"Using atomate2 config file at {config_file_path} but it's empty", + f"Using {env_var_name} at {config_file_path} but it's empty", stacklevel=2, ) else: @@ -220,7 +222,12 @@ def load_default_settings(cls, values: dict[str, Any]) -> dict[str, Any]: new_values.update(loadfn(config_file_path)) except ValueError: raise SyntaxError( - f"atomate2 config file at {config_file_path} is unparsable" + f"{env_var_name} at {config_file_path} is unparsable" ) from None + # warn if config path is not the default but file doesn't exist + elif config_file_path != Path(_DEFAULT_CONFIG_FILE_PATH).expanduser(): + warnings.warn( + f"{env_var_name} at {config_file_path} does not exist", stacklevel=2 + ) return {**new_values, **values} diff --git a/tests/common/test_settings.py b/tests/common/test_settings.py index db643665f8..40bc598ed8 100644 --- a/tests/common/test_settings.py +++ b/tests/common/test_settings.py @@ -1,16 +1,26 @@ -import os from pathlib import Path import pytest from pydantic import ValidationError -from atomate2.settings import Atomate2Settings +from atomate2.settings import _DEFAULT_CONFIG_FILE_PATH, _ENV_PREFIX, Atomate2Settings -def test_empty_and_invalid_config_file(clean_dir): - # set path to load settings from though ATOMATE2_CONFIG_FILE env variable +def test_empty_and_invalid_config_file( + clean_dir, monkeypatch: pytest.MonkeyPatch, capsys: pytest.CaptureFixture[str] +): + # test no warning if config path is default and file does not exist + env_var_name = f"{_ENV_PREFIX.upper()}CONFIG_FILE" + monkeypatch.delenv(env_var_name, raising=False) + settings = Atomate2Settings() + assert settings.CONFIG_FILE == _DEFAULT_CONFIG_FILE_PATH + stdout, stderr = capsys.readouterr() + assert stdout == "" + assert stderr == "" + + # set path to load settings from with ATOMATE2_CONFIG_FILE env variable config_file_path = Path.cwd() / "test-atomate2-config.yaml" - os.environ["ATOMATE2_CONFIG_FILE"] = str(config_file_path) + monkeypatch.setenv(env_var_name, str(config_file_path)) settings = Atomate2Settings() assert str(config_file_path) == settings.CONFIG_FILE @@ -20,24 +30,20 @@ def test_empty_and_invalid_config_file(clean_dir): assert settings.VASP_RUN_DDEC6 is False assert settings.DDEC6_ATOMIC_DENSITIES_DIR is None - # test warning if config file is empty + # test warning if config file exists but is empty config_file_path.touch() - with pytest.warns( - UserWarning, match="Using atomate2 config file at .+ but it's empty" - ): + with pytest.warns(UserWarning, match=f"Using {env_var_name} at .+ but it's empty"): Atomate2Settings() # test error if the file exists and contains invalid YAML with open(config_file_path, "w") as file: file.write("invalid yaml") - - with pytest.raises(SyntaxError, match="atomate2 config file at"): + with pytest.raises(SyntaxError, match=f"{env_var_name} at"): Atomate2Settings() # test error if the file exists and contains invalid settings with open(config_file_path, "w") as file: file.write("VASP_CMD: 42") - with pytest.raises( ValidationError, match="1 validation error for Atomate2Settings\nVASP_CMD\n " @@ -45,12 +51,17 @@ def test_empty_and_invalid_config_file(clean_dir): ): Atomate2Settings() + # another invalid setting with open(config_file_path, "w") as file: file.write("BANDGAP_TOL: invalid") - with pytest.raises( ValidationError, match="1 validation error for Atomate2Settings\nBANDGAP_TOL\n " "Input should be a valid number", ): Atomate2Settings() + + # test warning if config path is non-default and file does not exist + config_file_path.unlink() + with pytest.warns(UserWarning, match=f"{env_var_name} at .+ does not exist"): + Atomate2Settings() From b55cf838a295ede910db57c08edab4be13f83e1a Mon Sep 17 00:00:00 2001 From: rdguha1995 Date: Wed, 3 Apr 2024 04:18:50 -0700 Subject: [PATCH 24/96] Porting qchem into atomate2 (#689) * add qchem files * remove __all__ * refactor * remove dead code in qchem/sets/core.py * delete solitary qchem/schemas/__init__.py * delete dead code in tests/qchem/jobs/test_core.py * remove dead code in tests/qchem/sets/test_core.py * refactored the InputSetGenerator to dataclass args * added the test for get_valid_paths in drones * increased test coverage for sets: * increased test coverage for input generators * increases coverage for .write_input and .from_directory * fixed linting * increased test coverage for plots and nbo * small changes to names of the QChem makers * correcting single_point maker name in tests * added a test for run functionality * fixed linting for test_run * increasing the test coverage for qche run.py * corrected error in test_run * deleted extra unnecessary files in test_dir --------- Co-authored-by: Janosh Riebesell --- src/atomate2/cp2k/drones.py | 3 +- src/atomate2/qchem/__init__.py | 1 + src/atomate2/qchem/drones.py | 84 ++++ src/atomate2/qchem/files.py | 126 +++++ src/atomate2/qchem/jobs/__init__.py | 1 + src/atomate2/qchem/jobs/base.py | 145 ++++++ src/atomate2/qchem/jobs/core.py | 236 ++++++++++ src/atomate2/qchem/run.py | 143 ++++++ src/atomate2/qchem/sets/__init__.py | 1 + src/atomate2/qchem/sets/base.py | 430 ++++++++++++++++++ src/atomate2/qchem/sets/core.py | 64 +++ src/atomate2/settings.py | 26 ++ src/atomate2/vasp/drones.py | 3 +- tests/qchem/conftest.py | 200 ++++++++ tests/qchem/freq.qin.gz | Bin 0 -> 300 bytes tests/qchem/jobs/H2O.xyz | 5 + tests/qchem/jobs/test_core.py | 97 ++++ tests/qchem/opt.qin.gz | Bin 0 -> 312 bytes tests/qchem/sets/test_core.py | 160 +++++++ tests/qchem/sp.qin.gz | Bin 0 -> 360 bytes tests/qchem/test_drones.py | 19 + tests/qchem/test_files.py | 39 ++ tests/qchem/test_run.py | 36 ++ tests/qchem/test_sets.py | 106 +++++ .../double_opt_test/inputs/mol.qin.freq_0.gz | Bin 0 -> 1615 bytes .../double_opt_test/inputs/mol.qin.freq_1.gz | Bin 0 -> 1602 bytes .../double_opt_test/inputs/mol.qin.freq_2.gz | Bin 0 -> 1609 bytes .../double_opt_test/inputs/mol.qin.opt_0.gz | Bin 0 -> 1178 bytes .../double_opt_test/inputs/mol.qin.opt_1.gz | Bin 0 -> 1637 bytes .../double_opt_test/inputs/mol.qin.opt_2.gz | Bin 0 -> 1625 bytes .../double_opt_test/inputs/mol.qin.orig.gz | Bin 0 -> 1177 bytes .../qchem/double_opt_test/outputs/FW.json.gz | Bin 0 -> 2963 bytes .../outputs/FW_submit.script.gz | Bin 0 -> 445 bytes .../double_opt_test/outputs/GRAD.freq_0.gz | Bin 0 -> 1688 bytes .../double_opt_test/outputs/GRAD.freq_1.gz | Bin 0 -> 1686 bytes .../double_opt_test/outputs/GRAD.freq_2.gz | Bin 0 -> 1686 bytes 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| Bin 0 -> 991 bytes .../failed_qchem_task_dir/outputs/mol.qout.gz | Bin 0 -> 1329724 bytes .../qchem/single_point/inputs/mol.qin.gz | Bin 0 -> 360 bytes .../qchem/single_point/inputs/mol.qin.orig.gz | Bin 0 -> 365 bytes .../qchem/single_point/outputs/FW.json.gz | Bin 0 -> 1305 bytes .../single_point/outputs/FW_submit.script.gz | Bin 0 -> 438 bytes .../single_point/outputs/custodian.json.gz | Bin 0 -> 328 bytes .../ffopt_formed_water.x-15578601.error.gz | Bin 0 -> 210 bytes .../ffopt_formed_water.x-15578601.out.gz | Bin 0 -> 394 bytes .../qchem/single_point/outputs/mol.qclog.gz | Bin 0 -> 602 bytes .../qchem/single_point/outputs/mol.qin.gz | Bin 0 -> 360 bytes .../single_point/outputs/mol.qin.orig.gz | Bin 0 -> 365 bytes .../qchem/single_point/outputs/mol.qout.gz | Bin 0 -> 6295 bytes .../qchem/water_frequency/inputs/mol.qin.gz | Bin 0 -> 300 bytes .../water_frequency/inputs/mol.qin.orig.gz | Bin 0 -> 305 bytes .../qchem/water_frequency/outputs/FW.json.gz | Bin 0 -> 1230 bytes 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.../water_single_point/inputs/mol.qin.orig.gz | Bin 0 -> 365 bytes .../water_single_point/outputs/FW.json.gz | Bin 0 -> 1305 bytes .../outputs/FW_submit.script.gz | Bin 0 -> 438 bytes .../outputs/custodian.json.gz | Bin 0 -> 328 bytes .../water_single_point/outputs/mol.qclog.gz | Bin 0 -> 602 bytes .../water_single_point/outputs/mol.qin.gz | Bin 0 -> 360 bytes .../outputs/mol.qin.orig.gz | Bin 0 -> 365 bytes .../water_single_point/outputs/mol.qout.gz | Bin 0 -> 6295 bytes 109 files changed, 1921 insertions(+), 4 deletions(-) create mode 100644 src/atomate2/qchem/__init__.py create mode 100644 src/atomate2/qchem/drones.py create mode 100644 src/atomate2/qchem/files.py create mode 100644 src/atomate2/qchem/jobs/__init__.py create mode 100644 src/atomate2/qchem/jobs/base.py create mode 100644 src/atomate2/qchem/jobs/core.py create mode 100644 src/atomate2/qchem/run.py create mode 100644 src/atomate2/qchem/sets/__init__.py create mode 100644 src/atomate2/qchem/sets/base.py create mode 100644 src/atomate2/qchem/sets/core.py create mode 100644 tests/qchem/conftest.py create mode 100644 tests/qchem/freq.qin.gz create mode 100644 tests/qchem/jobs/H2O.xyz create mode 100644 tests/qchem/jobs/test_core.py create mode 100644 tests/qchem/opt.qin.gz create mode 100644 tests/qchem/sets/test_core.py create mode 100644 tests/qchem/sp.qin.gz create mode 100644 tests/qchem/test_drones.py create mode 100644 tests/qchem/test_files.py create mode 100644 tests/qchem/test_run.py create mode 100644 tests/qchem/test_sets.py create mode 100644 tests/test_data/qchem/double_opt_test/inputs/mol.qin.freq_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/inputs/mol.qin.freq_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/inputs/mol.qin.freq_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/inputs/mol.qin.opt_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/inputs/mol.qin.opt_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/inputs/mol.qin.opt_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/GRAD.freq_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/GRAD.freq_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/GRAD.freq_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/GRAD.opt_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/GRAD.opt_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/GRAD.opt_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/HESS.freq_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/HESS.freq_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/HESS.freq_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/HESS.opt_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/HESS.opt_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/HESS.opt_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/Reduced_Mg_OTF_2_G2_-15344258.error.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/Reduced_Mg_OTF_2_G2_-15344258.out.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qclog.freq_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qclog.freq_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qclog.freq_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qclog.opt_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qclog.opt_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qclog.opt_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qout.freq_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qout.freq_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qout.freq_2.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qout.opt_0.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qout.opt_1.gz create mode 100644 tests/test_data/qchem/double_opt_test/outputs/mol.qout.opt_2.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/inputs/mol.qin.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/inputs/mol.qin.last.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/outputs/mol.qclog.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/outputs/mol.qin.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/outputs/mol.qin.last.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/outputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/failed_qchem_task_dir/outputs/mol.qout.gz create mode 100644 tests/test_data/qchem/single_point/inputs/mol.qin.gz create mode 100644 tests/test_data/qchem/single_point/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/single_point/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/single_point/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/single_point/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/single_point/outputs/ffopt_formed_water.x-15578601.error.gz create mode 100644 tests/test_data/qchem/single_point/outputs/ffopt_formed_water.x-15578601.out.gz create mode 100644 tests/test_data/qchem/single_point/outputs/mol.qclog.gz create mode 100644 tests/test_data/qchem/single_point/outputs/mol.qin.gz create mode 100644 tests/test_data/qchem/single_point/outputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/single_point/outputs/mol.qout.gz create mode 100644 tests/test_data/qchem/water_frequency/inputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_frequency/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/mol.qclog.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_frequency/outputs/mol.qout.gz create mode 100644 tests/test_data/qchem/water_optimization/inputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_optimization/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/mol.qclog.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_optimization/outputs/mol.qout.gz create mode 100644 tests/test_data/qchem/water_single_point/inputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_single_point/inputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/FW.json.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/FW_submit.script.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/custodian.json.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/mol.qclog.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/mol.qin.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/mol.qin.orig.gz create mode 100644 tests/test_data/qchem/water_single_point/outputs/mol.qout.gz diff --git a/src/atomate2/cp2k/drones.py b/src/atomate2/cp2k/drones.py index abb192988e..d894498abc 100644 --- a/src/atomate2/cp2k/drones.py +++ b/src/atomate2/cp2k/drones.py @@ -40,8 +40,7 @@ def assimilate(self, path: str | Path | None = None) -> TaskDocument: TaskDocument A CP2K task document. """ - if path is None: - path = Path.cwd() + path = path or Path.cwd() try: doc = TaskDocument.from_directory(path, **self.task_document_kwargs) diff --git a/src/atomate2/qchem/__init__.py b/src/atomate2/qchem/__init__.py new file mode 100644 index 0000000000..d9f4ad8957 --- /dev/null +++ b/src/atomate2/qchem/__init__.py @@ -0,0 +1 @@ +"""Module for QChem workflows.""" diff --git a/src/atomate2/qchem/drones.py b/src/atomate2/qchem/drones.py new file mode 100644 index 0000000000..c6b201195e --- /dev/null +++ b/src/atomate2/qchem/drones.py @@ -0,0 +1,84 @@ +"""Drones for parsing VASP calculations and realtd outputs.""" + +from __future__ import annotations + +import logging +import os +from pathlib import Path + +from emmet.core.qc_tasks import TaskDoc +from pymatgen.apps.borg.hive import AbstractDrone + +logger = logging.getLogger(__name__) + + +class QChemDrone(AbstractDrone): + """ + A QChem drone to parse QChem outputs. + + Parameters + ---------- + **task_document_kwargs + Additional keyword args passed to :obj: `.TaskDoc.from_directory`. + """ + + def __init__(self, **task_document_kwargs) -> None: + self.task_document_kwargs = task_document_kwargs + + def assimilate(self, path: str | Path | None = None) -> TaskDoc: + """ + Parse QChem output files and return the output document. + + Parameters + ---------- + path : str pr Path or None + Path to the directory containing mol.qout and other output files. + + + Returns + ------- + TaskDocument + A QChem task document + """ + path = path or Path.cwd() + try: + doc = TaskDoc.from_directory(path, **self.task_document_kwargs) + except Exception: + import traceback + + logger.exception( + f"Error in {Path(path).absolute()}\n{traceback.format_exc()}" + ) + raise + return doc + + def get_valid_paths(self, path: tuple[str, list[str], list[str]]) -> list[str]: + """ + Get valid paths to assimilate. + + Parameters + ---------- + path : tuple of (str, list of str, list of str) + Input path as a tuple generated from ``os.walk``, i.e., (parent, subdirs, + files). + + Returns + ------- + list of str + A list of paths to assimilate. + """ + parent, subdirs, _ = path + task_names = ["mol.qout.*"] + combined_paths = [parent + os.sep + sdir for sdir in subdirs] + rpath = [] + for cpath in combined_paths: + fnames = os.listdir(cpath) + if any(name.startswith("mol.qout.") for name in fnames): + rpath.append(parent) + + if ( + not any(parent.endswith(os.sep + r) for r in task_names) + and len(list(Path(parent).glob("mol.qout*"))) > 0 + ): + rpath.append(parent) + return rpath diff --git a/src/atomate2/qchem/files.py b/src/atomate2/qchem/files.py new file mode 100644 index 0000000000..2509c1a7bc --- /dev/null +++ b/src/atomate2/qchem/files.py @@ -0,0 +1,126 @@ +"""Functions for manipulating QChem files.""" + +from __future__ import annotations + +import logging +import re +from pathlib import Path +from typing import TYPE_CHECKING + +from atomate2.common.files import copy_files, get_zfile, gunzip_files, rename_files +from atomate2.utils.file_client import FileClient, auto_fileclient +from atomate2.utils.path import strip_hostname + +if TYPE_CHECKING: + from collections.abc import Sequence + + +logger = logging.getLogger(__name__) + + +@auto_fileclient +def copy_qchem_outputs( + src_dir: Path | str, + src_host: str | None = None, + additional_qchem_files: Sequence[str] = (), + file_client: FileClient | None = None, +) -> None: + """ + Copy QChem output files to the current directory. + + For folders containing multiple calculations (e.g., suffixed with opt_1, opt_2, + etc), this function will only copy the files with the highest numbered suffix + and the suffix will be removed. Additional qchem files will be also be copied + with the same suffix applied. + Lastly, this function will gunzip any gzipped files. + + Parameters + ---------- + src_dir : str or Path + The source directory. + src_host : str or None + The source hostname used to specify a remote filesystem. Can be given as + either "username@remote_host" or just "remote_host" in which case the username + will be inferred from the current user. If ``None``, the local filesystem will + be used as the source. + additional_qchem_files : list of str + Additional files to copy. + file_client : .FileClient + A file client to use for performing file operations. + """ + src_dir = strip_hostname(src_dir) # TODO: Handle hostnames properly. + + logger.info(f"Copying QChem inputs from {src_dir}") + opt_ext = get_largest_opt_extension(src_dir, src_host, file_client=file_client) + directory_listing = file_client.listdir(src_dir, host=src_host) + + # find required files + files = ("mol.qin", "mol.qout", *tuple(additional_qchem_files)) + required_files = [get_zfile(directory_listing, r + opt_ext) for r in files] + + copy_files( + src_dir, + src_host=src_host, + include_files=required_files, + file_client=file_client, + ) + + gunzip_files( + include_files=required_files, + allow_missing=True, + file_client=file_client, + ) + + # rename files to remove opt extension + if opt_ext: + all_files = required_files + files_to_rename = { + k.name.replace(".gz", ""): k.name.replace(opt_ext, "").replace(".gz", "") + for k in all_files + } + rename_files(files_to_rename, allow_missing=True, file_client=file_client) + + logger.info("Finished copying inputs") + + +@auto_fileclient +def get_largest_opt_extension( + directory: Path | str, + host: str | None = None, + file_client: FileClient | None = None, +) -> str: + """ + Get the largest numbered opt extension of files in a directory. + + For example, if listdir gives ["mol.qout.opt_0.gz", "mol.qout.opt_1.gz"], + this function will return ".opt_1". + + Parameters + ---------- + directory : str or Path + A directory to search. + host : str or None + The hostname used to specify a remote filesystem. Can be given as either + "username@remote_host" or just "remote_host" in which case the username will be + inferred from the current user. If ``None``, the local filesystem will be used. + file_client : .FileClient + A file client to use for performing file operations. + + Returns + ------- + str + The opt extension or an empty string if there were not multiple relaxations. + """ + opt_files = file_client.glob(Path(directory) / "*.opt*", host=host) + if len(opt_files) == 0: + return "" + numbers = [] + for file in opt_files: + match = re.search(r"\.opt_(\d+)", file.name) + if match: + numbers.append(match.group(1)) + + if not numbers: + return "" # No matches found + max_relax = max(numbers, key=int) + return f".opt_{max_relax}" diff --git a/src/atomate2/qchem/jobs/__init__.py b/src/atomate2/qchem/jobs/__init__.py new file mode 100644 index 0000000000..5d086b0016 --- /dev/null +++ b/src/atomate2/qchem/jobs/__init__.py @@ -0,0 +1 @@ +"""Jobs for running QChem calculations.""" diff --git a/src/atomate2/qchem/jobs/base.py b/src/atomate2/qchem/jobs/base.py new file mode 100644 index 0000000000..0c48b6629f --- /dev/null +++ b/src/atomate2/qchem/jobs/base.py @@ -0,0 +1,145 @@ +"""Definition of a base QChem Maker.""" + +from __future__ import annotations + +from dataclasses import dataclass, field +from pathlib import Path +from typing import TYPE_CHECKING, Callable + +from emmet.core.qc_tasks import TaskDoc +from jobflow import Maker, Response, job +from monty.serialization import dumpfn +from monty.shutil import gzip_dir +from pymatgen.io.qchem.inputs import QCInput + +from atomate2.qchem.files import copy_qchem_outputs +from atomate2.qchem.run import run_qchem, should_stop_children +from atomate2.qchem.sets.base import QCInputGenerator + +if TYPE_CHECKING: + from pymatgen.core.structure import Molecule + + +def qchem_job(method: Callable) -> job: + """ + Decorate the ``make`` method of QChem job makers. + + This is a thin wrapper around :obj:`~jobflow.core.job.Job` that configures common + settings for all QChem jobs. It also configures the output schema to be a QChem + :obj:`.TaskDoc`. + + Any makers that return QChem jobs (not flows) should decorate the ``make`` method + with @qchem_job. For example: + + .. code-block:: python + + class MyQChemMaker(BaseQChemMaker): + @qchem_job + def make(molecule): + # code to run QChem job. + pass + + Parameters + ---------- + method : callable + A BaseQChemMaker.make method. This should not be specified directly and is + implied by the decorator. + + Returns + ------- + callable + A decorated version of the make function that will generate QChem jobs. + """ + return job(method, data=QCInput, output_schema=TaskDoc) + + +@dataclass +class BaseQCMaker(Maker): + """ + Base QChem job maker. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .QChemInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_qchem_input_set`. + copy_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_qchem_outputs`. + run_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_qchem`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "base qchem job" + input_set_generator: QCInputGenerator = field( + default_factory=lambda: QCInputGenerator( + job_type="sp", scf_algorithm="diis", basis_set="def2-qzvppd" + ) + ) + write_input_set_kwargs: dict = field(default_factory=dict) + copy_qchem_kwargs: dict = field(default_factory=dict) + run_qchem_kwargs: dict = field(default_factory=dict) + task_document_kwargs: dict = field(default_factory=dict) + stop_children_kwargs: dict = field(default_factory=dict) + write_additional_data: dict = field(default_factory=dict) + + @qchem_job + def make( + self, molecule: Molecule, prev_qchem_dir: str | Path | None = None + ) -> Response: + """ + Run a QChem calculation. + + Parameters + ---------- + molecule : Molecule + A pymatgen molecule object. + prev_qchem_dir : str or Path or None + A previous QChem calculation directory to copy output files from. + """ + # copy previous inputs + from_prev = prev_qchem_dir is not None + if prev_qchem_dir is not None: + copy_qchem_outputs(prev_qchem_dir, **self.copy_qchem_kwargs) + + self.write_input_set_kwargs.setdefault("from_prev", from_prev) + + # write qchem input files + # self.input_set_generator.get_input_set(molecule).write_inputs() + self.input_set_generator.get_input_set(molecule) + + # write any additional data + for filename, data in self.write_additional_data.items(): + dumpfn(data, filename.replace(":", ".")) + + # run qchem + run_qchem(**self.run_qchem_kwargs) + + # parse qchem outputs + task_doc = TaskDoc.from_directory(Path.cwd(), **self.task_document_kwargs) + # task_doc.task_label = self.name + task_doc.task_type = self.name + + # decide whether child jobs should proceed + stop_children = should_stop_children(task_doc, **self.stop_children_kwargs) + + # gzip folder + gzip_dir(".") + + return Response( + stop_children=stop_children, + stored_data={"custodian": task_doc.custodian}, + output=task_doc, + ) diff --git a/src/atomate2/qchem/jobs/core.py b/src/atomate2/qchem/jobs/core.py new file mode 100644 index 0000000000..b0d7987d1f --- /dev/null +++ b/src/atomate2/qchem/jobs/core.py @@ -0,0 +1,236 @@ +"""Core jobs for running QChem calculations.""" + +from __future__ import annotations + +import logging +from dataclasses import dataclass, field +from typing import TYPE_CHECKING + +if TYPE_CHECKING: + from atomate2.qchem.sets.base import QCInputGenerator + +from atomate2.qchem.jobs.base import BaseQCMaker +from atomate2.qchem.sets.core import ( + ForceSetGenerator, + FreqSetGenerator, + OptSetGenerator, + PESScanSetGenerator, + SinglePointSetGenerator, + TransitionStateSetGenerator, +) + +# from custodian.qchem.handlers import ( +# QChemErrorHandler, +# ) + + +logger = logging.getLogger(__name__) + + +@dataclass +class SinglePointMaker(BaseQCMaker): + """ + Maker to create QChem single point calculation jobs. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .QChemInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_qchem_input_set`. + copy_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_qchem_outputs`. + run_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_qchem`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDocument.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "single point" + input_set_generator: QCInputGenerator = field( + default_factory=SinglePointSetGenerator + ) + + +@dataclass +class OptMaker(BaseQCMaker): + """ + Maker to create QChem optimization jobs. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .QChemInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_qchem_input_set`. + copy_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_qchem_outputs`. + run_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_qchem`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDocument.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "optimization" + input_set_generator: QCInputGenerator = field(default_factory=OptSetGenerator) + + +@dataclass +class ForceMaker(BaseQCMaker): + """ + QChem Maker for a Force Job. + + Maker to create QChem job to converge electron density + and calculate the gradient and atomic forces. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .QChemInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_qchem_input_set`. + copy_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_qchem_outputs`. + run_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_qchem`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDocument.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "force" + input_set_generator: QCInputGenerator = field(default_factory=ForceSetGenerator) + + +@dataclass +class TransitionStateMaker(BaseQCMaker): + """ + Maker to create QChem transition state structure optimization jobs. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .QChemInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_qchem_input_set`. + copy_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_qchem_outputs`. + run_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_qchem`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDocument.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "transition state" + input_set_generator: QCInputGenerator = field( + default_factory=TransitionStateSetGenerator + ) + + +@dataclass +class FreqMaker(BaseQCMaker): + """ + Maker to create QChem job for frequency calculations. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .QChemInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_qchem_input_set`. + copy_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_qchem_outputs`. + run_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_qchem`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDocument.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "frequency" + input_set_generator: QCInputGenerator = field(default_factory=FreqSetGenerator) + + +@dataclass +class PESScanMaker(BaseQCMaker): + """ + Maker for a PES Scan job. + + Maker to create a QChem job which perform a potential energy surface + scan by varying bond lengths, angles, + and/or dihedral angles in a molecule. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .QChemInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_qchem_input_set`. + copy_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_qchem_outputs`. + run_qchem_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_qchem`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDocument.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "PES scan" + input_set_generator: QCInputGenerator = field(default_factory=PESScanSetGenerator) diff --git a/src/atomate2/qchem/run.py b/src/atomate2/qchem/run.py new file mode 100644 index 0000000000..9010dc7b68 --- /dev/null +++ b/src/atomate2/qchem/run.py @@ -0,0 +1,143 @@ +"""Functions to run QChem in atomate 2.""" + +from __future__ import annotations + +import logging +import shlex +from os.path import expandvars +from typing import TYPE_CHECKING, Any + +from custodian import Custodian +from custodian.qchem.handlers import QChemErrorHandler +from custodian.qchem.jobs import QCJob +from jobflow.utils import ValueEnum + +from atomate2 import SETTINGS + +if TYPE_CHECKING: + from collections.abc import Sequence + + from custodian.custodian import ErrorHandler + from emmet.core.qc_tasks import TaskDoc + + +_DEFAULT_HANDLERS = (QChemErrorHandler,) + +logger = logging.getLogger(__name__) + + +class JobType(ValueEnum): + """ + Type of QChem job. + + - ``DIRECT``: Run QChem without using custodian. + - ``NORMAL``: Normal custodian :obj:`.QCJob`. + """ + + DIRECT = "direct" + NORMAL = "normal" + + +def run_qchem( + job_type: JobType | str = JobType.NORMAL, + qchem_cmd: str = SETTINGS.QCHEM_CMD, + max_errors: int = SETTINGS.QCHEM_CUSTODIAN_MAX_ERRORS, + scratch_dir: str = SETTINGS.CUSTODIAN_SCRATCH_DIR, + handlers: Sequence[ErrorHandler] = _DEFAULT_HANDLERS, + # wall_time: int | None = None, + qchem_job_kwargs: dict[str, Any] = None, + custodian_kwargs: dict[str, Any] = None, +) -> None: + """ + Run QChem. + + Supports running QChem with or without custodian (see :obj:`JobType`). + + Parameters + ---------- + job_type : str or .JobType + The job type. + qchem_cmd : str + The command used to run the standard version of QChem. + max_errors : int + The maximum number of errors allowed by custodian. + scratch_dir : str + The scratch directory used by custodian. + handlers : list of .ErrorHandler + The error handlers used by custodian. + wall_time : int + The maximum wall time. If set, a WallTimeHandler will be added to the list + of handlers. + qchem_job_kwargs : dict + Keyword arguments that are passed to :obj:`.QCJob`. + custodian_kwargs : dict + Keyword arguments that are passed to :obj:`.Custodian`. + """ + qchem_job_kwargs = {} if qchem_job_kwargs is None else qchem_job_kwargs + custodian_kwargs = {} if custodian_kwargs is None else custodian_kwargs + + qchem_cmd = expandvars(qchem_cmd) + split_qchem_cmd = shlex.split(qchem_cmd) + + if job_type == JobType.NORMAL: + jobs = [ + QCJob( + split_qchem_cmd, max_cores=SETTINGS.QCHEM_MAX_CORES, **qchem_job_kwargs + ) + ] + else: + raise ValueError(f"Unsupported job type: {job_type}") + + c = Custodian( + handlers, + jobs, + max_errors=max_errors, + scratch_dir=scratch_dir, + **custodian_kwargs, + ) + + logger.info("Running QChem using custodian.") + c.run() + + +def should_stop_children( + task_document: TaskDoc, + handle_unsuccessful: bool | str = SETTINGS.QCHEM_HANDLE_UNSUCCESSFUL, +) -> bool: + """ + Parse QChem outputs and decide whether child jobs should continue. + + Parameters + ---------- + task_document : .TaskDocument + A QChem task document. + handle_unsuccessful : bool or str + This is a three-way toggle on what to do if your job looks OK, but is actually + unconverged (either electronic or ionic): + + - `True`: Mark job as completed, but stop children. + - `False`: Do nothing, continue with workflow as normal. + - `"error"`: Throw an error. + + Returns + ------- + bool + Whether to stop child jobs. + """ + if task_document.state == "successful": + if isinstance(handle_unsuccessful, bool): + return handle_unsuccessful + + if handle_unsuccessful == "error": + raise RuntimeError( + "Job was successful but children jobs need to be stopped!" + ) + return False + + if task_document.state == "unsuccessful": + raise RuntimeError( + "Job was not successful (perhaps your job did not converge within the " + "limit of electronic/ionic iterations)!" + ) + + raise RuntimeError(f"Unknown option for defuse_unsuccessful: {handle_unsuccessful}") diff --git a/src/atomate2/qchem/sets/__init__.py b/src/atomate2/qchem/sets/__init__.py new file mode 100644 index 0000000000..1ad67fe896 --- /dev/null +++ b/src/atomate2/qchem/sets/__init__.py @@ -0,0 +1 @@ +"""Module defining QChem input sets used in atomate2.""" diff --git a/src/atomate2/qchem/sets/base.py b/src/atomate2/qchem/sets/base.py new file mode 100644 index 0000000000..9574c5f68b --- /dev/null +++ b/src/atomate2/qchem/sets/base.py @@ -0,0 +1,430 @@ +"""Module defining base QChem input set and generator.""" + +from __future__ import annotations + +import os +from dataclasses import dataclass, field +from pathlib import Path +from typing import TYPE_CHECKING, Any, Literal + +from monty.io import zopen +from pymatgen.io.core import InputGenerator, InputSet +from pymatgen.io.qchem.inputs import QCInput +from pymatgen.io.qchem.utils import lower_and_check_unique + +if TYPE_CHECKING: + from pymatgen.core.structure import Molecule + +# from pymatgen.io.qchem.sets import QChemDictSet + +__author__ = "Alex Ganose, Ryan Kingsbury, Rishabh D Guha" +__copyright__ = "Copyright 2018-2022, The Materials Project" +__version__ = "0.1" + +# _BASE_QCHEM_SET = +# loadfn(resource_filename("atomate2.qchem.sets", "BaseQchemSet.yaml")) + + +class QCInputSet(InputSet): + """ + A class to represent a QChem input file as a QChem InputSet. + + Parameters + ---------- + qcinput + A QCInput object + optional_files + Any other optional input files supplied as a dict of ``{filename: object}``. + The objects should follow standard pymatgen conventions in + implementing an ``as_dict()`` and ``from_dict()`` method. + """ + + def __init__( + self, + qcinput: QCInput, + optional_files: dict | None = None, + ) -> None: + self.qcinput = qcinput + self.optional_files = {} if optional_files is None else optional_files + + def write_input( + self, + directory: str | Path, + overwrite: bool = True, + ) -> None: + """ + Write QChem input file to directory. + + Parameters + ---------- + directory + Directory to write input files to. + overwrite + Whether to overwrite an input file if it already exists. + """ + directory = Path(directory) + os.makedirs(directory, exist_ok=True) + + inputs = {"Input_Dict": self.qcinput} + inputs.update(self.optional_files) + + for k, v in inputs.items(): + if v is not None and (overwrite or not (directory / k).exists()): + with zopen(directory / k, "wt") as f: + f.write(v.__str__()) + elif not overwrite and (directory / k).exists(): + raise FileExistsError(f"{directory / k} already exists.") + + @staticmethod + def from_directory( + directory: str | Path, optional_files: dict = None + ) -> QCInputSet: + """ + Load a set of QChem inputs from a directory. + + Parameters + ---------- + directory + Directory to read QChem inputs from. + optional_files + Optional files to read in as well as a dict of {filename: Object class}. + Object class must have a static/class method from_file + """ + directory = Path(directory) + objs = {"Input_Dict": QCInput} + + inputs = {} + for name, obj in objs.items(): + if (directory / name).exists(): + inputs[name.lower()] = obj.from_file(directory / name) + + optional_inputs = {} + if optional_files is not None: + for name, obj in optional_files.items(): + optional_inputs[name] = obj.from_file(directory / name) + + return QCInputSet(inputs["input_dict"], optional_files=optional_inputs) + + # Todo + # Implement is_valid property + + +@dataclass +class QCInputGenerator(InputGenerator): + """ + A dataclass to generate QChem input set. + + Parameters + ---------- + job_type : str + QChem job type to run. Valid options are "opt" for optimization, + "sp" for single point, "freq" for frequency calculation, or "force" for + force evaluation. + + basis_set : str + Basis set to use. For example, "def2-tzvpd". + + scf_algorithm : str + Algorithm to use for converging the SCF. Recommended choices are + "DIIS", "GDM", and "DIIS_GDM". Other algorithms supported by Qchem's + GEN_SCFMAN module will also likely perform well. + Refer to the QChem manual for further details. + + dft_rung : int + Select the DFT functional among 5 recommended levels of theory, + in order of increasing accuracy/cost. 1 = SPW92, 2 = B97-D3(BJ), 3 = B97M-V, + 4 = ωB97M-V, 5 = ωB97M-(2). (Default: 4) + To set a functional not given by one of the above, set the overwrite_inputs + argument to {"method":""} + **Note that the "rungs" in this argument do NOT correspond to rungs on "Jacob's + Ladder of Density Functional Approximations"** + + pcm_dielectric : float + Dielectric constant to use for PCM implicit solvation model. (Default: None) + + smd_solvent : str + Solvent to use for SMD implicit solvation model. (Default: None) + Examples include "water", "ethanol", "methanol", and "acetonitrile". + Refer to the QChem manual for a complete list of solvents available. + To define a custom solvent, set this argument to "custom" and + populate custom_smd with the necessary parameters. + + **Note that only one of smd_solvent and pcm_dielectric may be set.** + + custom_smd : str + List of parameters to define a custom solvent in SMD. (Default: None) + Must be given as a string of seven comma separated values + in the following order: + "dielectric, refractive index, acidity, basicity, + surface tension, aromaticity, electronegative halogenicity" + Refer to the QChem manual for further details. + + opt_dict : dict + A dictionary of opt sections, where each opt section is a key + and the corresponding values are a list of strings. Strings must be formatted + as instructed by the QChem manual. + The different opt sections are: CONSTRAINT, FIXED, DUMMY, and CONNECT. + Ex. + opt = + {"CONSTRAINT": ["tors 2 3 4 5 25.0", "tors 2 5 7 9 80.0"], "FIXED": ["2 XY"]} + + scan_dict : dict + A dictionary of scan variables. Because two constraints of the + same type are allowed (for instance, two torsions or two bond stretches), + each TYPE of variable (stre, bend, tors) should be its own key in the dict, + rather than each variable. Note that the total number of variable + (sum of lengths of all lists) CANNOT be more than two. + Ex. scan_variables = + {"stre": ["3 6 1.5 1.9 0.1"], "tors": ["1 2 3 4 -180 180 15"]} + + max_scf_cycles : int + Maximum number of SCF iterations. (Default: 100) + + geom_opt_max_cycles : int + Maximum number of geometry optimization iterations. (Default: 200) + + plot_cubes : bool + Whether to write CUBE files of the electron density. (Default: False) + + nbo_params : dict + A dict containing the desired NBO params. Note that a key:value pair of + "version":7 will trigger NBO7 analysis. + Otherwise, NBO5 analysis will be performed, + including if an empty dict is passed. + Besides a key of "version", all other key:value pairs + will be written into the $nbo section of the QChem input file. (Default: False) + + new_geom_opt : dict + A dict containing parameters for the $geom_opt section of the QChem + input file, which control the new geometry optimizer + available starting in version 5.4.2. + Further note that even passing an empty dictionary + will trigger the new optimizer. + (Default: False) + + overwrite_inputs : dict + Dictionary of QChem input sections to add or overwrite variables. + The currently available sections (keys) are rem, pcm, solvent, smx, opt, + scan, van_der_waals, and plots. The value of each key is a dictionary + of key value pairs relevant to that section. + For example, to add a new variable to the rem section that sets + symmetry to false, use + overwrite_inputs = {"rem": {"symmetry": "false"}} + **Note that if something like basis is added to the rem dict it will overwrite + the default basis.** + **Note that supplying a van_der_waals section here will automatically modify + the PCM "radii" setting to "read".** + **Note that all keys must be given as strings, even when they are numbers!** + + vdw_mode : str + Method of specifying custom van der Waals radii. + Either "atomic" (default) or "sequential". + In "atomic" mode, dict keys represent the atomic number + associated with each radius (e.g., 12 = carbon). + In "sequential" mode, dict keys represent the sequential position + of a single specific atom in the input structure. + + """ + + job_type: str = field(default=None) + basis_set: str = field(default=None) + scf_algorithm: str = field(default=None) + dft_rung: int = field(default=4) + pcm_dielectric: float = field(default=None) + smd_solvent: str = field(default=None) + custom_smd: str = field(default=None) + opt_dict: dict[str, Any] = field(default_factory=dict) + scan_dict: dict[str, Any] = field(default_factory=dict) + max_scf_cycles: int = field(default=100) + geom_opt_max_cycles: int = field(default=200) + plot_cubes: bool = field(default=False) + nbo_params: dict[str, Any] = field(default_factory=dict) + new_geom_opt: dict[str, Any] = field(default_factory=dict) + overwrite_inputs: dict[str, str] = field(default_factory=dict) + vdw_mode: Literal["atomic", "sequential"] = field(default="atomic") + rem_dict: dict[str, Any] = field(default_factory=dict) + vdw_dict: dict[str, float] = field(default_factory=dict) + pcm_dict: dict[str, Any] = field(default_factory=dict) + solv_dict: dict[str, Any] = field(default_factory=dict) + smx_dict: dict[str, Any] = field(default_factory=dict) + plots_dict: dict[str, Any] = field(default_factory=dict) + + def __post_init__(self) -> None: + """Post init formatting of arguments.""" + self.rem_dict = { + "job_type": self.job_type, + "basis": self.basis_set, + "max_scf_cycles": str(self.max_scf_cycles), + "gen_scfman": "true", + "xc_grid": "3", + "thresh": "14", + "s2thresh": "16", + "scf_algorithm": self.scf_algorithm, + "resp_charges": "true", + "symmetry": "false", + "sym_ignore": "true", + } + + rung_2_func = ["spw92", "b97d3", "b97mv", "wb97mv", "wb97m(2)"] + qc_method = {i + 1: e for i, e in enumerate(rung_2_func)} + + if qc_method.get(self.dft_rung): + self.rem_dict["method"] = qc_method.get(self.dft_rung) + else: + raise ValueError("Provided DFT rung should be between 1 and 5!") + + if self.dft_rung == 2: + self.rem_dict["dft_D"] = "D3_BJ" + + if self.job_type.lower() in ["opt", "ts", "pes_scan"]: + self.rem_dict["geom_opt_max_cycles"] = str(self.geom_opt_max_cycles) + + if self.pcm_dielectric and self.smd_solvent: + raise ValueError( + "Only one of pcm or smd may be used as an implicit solvent. Not both!" + ) + + if self.pcm_dielectric: + pcm_defaults = { + "heavypoints": "194", + "hpoints": "194", + "radii": "uff", + "theory": "cpcm", + "vdwscale": "1.1", + } + + self.pcm_dict = pcm_defaults + self.solv_dict["dielectric"] = self.pcm_dielectric + self.rem_dict["solvent_method"] = "pcm" + + if self.smd_solvent: + if self.smd_solvent == "custom": + self.smx_dict["solvent"] = "other" + else: + self.smx_dict["solvent"] = self.smd_solvent + self.rem_dict["solvent_method"] = "smd" + self.rem_dict["ideriv"] = "1" + if self.smd_solvent in ("custom", "other") and self.custom_smd is None: + raise ValueError( + "A user-defined SMD requires passing custom_smd," + "a string of seven comma separated values in the following order: " + "dielectric, refractive index, acidity, basicity, surface tension," + "aromaticity, electronegative halogenicity" + ) + + if self.plot_cubes: + plots_defaults = {"grid_spacing": "0.05", "total_density": "0"} + self.plots_dict = plots_defaults + self.rem_dict["plots"] = "true" + self.rem_dict["make_cube_files"] = "true" + + if self.nbo_params: + self.rem_dict["nbo"] = "true" + nbo_params_copy = self.nbo_params.copy() + if "version" in nbo_params_copy: + if nbo_params_copy["version"] == 7: + self.rem_dict["nbo_external"] = "true" + else: + raise RuntimeError( + "nbo params version should only be set to 7! Exiting..." + ) + for key in nbo_params_copy: + if key == "version": + self.nbo_params.pop(key) + + if self.new_geom_opt: + self.rem_dict["geom_opt2"] = "3" + + if "maxiter" in self.new_geom_opt and self.new_geom_opt["maxiter"] != str( + self.geom_opt_max_cycles + ): + raise RuntimeError( + "Max # of optimization cycles must be the same! Exiting..." + ) + + def get_input_set(self, molecule: Molecule = None) -> QCInputSet: + """ + Return a QChem InputSet for a molecule. + + Parameters + ---------- + molecule: Molecule + Pymatgen representation of a molecule for which the QCInputSet + will be generated + + Returns + ------- + QchemInputSet + A QChem input set + """ + if self.overwrite_inputs: + for sub, sub_dict in self.overwrite_inputs.items(): + if sub == "rem": + temp_rem = lower_and_check_unique(sub_dict) + for k, v in temp_rem.items(): + self.rem_dict[k] = v + if sub == "pcm": + temp_pcm = lower_and_check_unique(sub_dict) + for k, v in temp_pcm.items(): + self.pcm_dict[k] = v + if sub == "solvent": + temp_solvent = lower_and_check_unique(sub_dict) + for k, v in temp_solvent.items(): + self.solv_dict[k] = v + if sub == "smx": + temp_smx = lower_and_check_unique(sub_dict) + for k, v in temp_smx.items(): + self.smx_dict[k] = v + if sub == "scan": + temp_scan = lower_and_check_unique(sub_dict) + for k, v in temp_scan.items(): + self.scan_dict[k] = v + if sub == "van_der_waals": + temp_vdw = lower_and_check_unique(sub_dict) + for k, v in temp_vdw.items(): + self.vdw_dict[k] = v + # set the PCM section to read custom radii + self.pcm_dict["radii"] = "read" + if sub == "plots": + temp_plots = lower_and_check_unique(sub_dict) + for k, v in temp_plots.items(): + self.plots_dict[k] = v + if sub == "nbo": + if self.nbo_dict is None: + raise RuntimeError( + "Can't overwrite nbo params when NBO" + "is not being run! Exiting..." + ) + temp_nbo = lower_and_check_unique(sub_dict) + for k, v in temp_nbo.items(): + self.nbo_dict[k] = v + if sub == "geom_opt": + if self.geom_opt_dict is None: + raise RuntimeError( + "Can't overwrite geom_opt params when" + "not using the new optimizer! Exiting..." + ) + temp_geomopt = lower_and_check_unique(sub_dict) + for k, v in temp_geomopt.items(): + self.geom_opt_dict[k] = v + if sub == "opt": + temp_opts = lower_and_check_unique(sub_dict) + for k, v in temp_opts.items(): + self.opt_dict[k] = v + + return QCInputSet( + qcinput=QCInput( + molecule, + rem=self.rem_dict, + opt=self.opt_dict, + pcm=self.pcm_dict, + solvent=self.solv_dict, + smx=self.smx_dict, + scan=self.scan_dict, + van_der_waals=self.vdw_dict, + vdw_mode=self.vdw_mode, + plots=self.plots_dict, + nbo=self.nbo_params, + geom_opt=self.new_geom_opt, + ) + ) diff --git a/src/atomate2/qchem/sets/core.py b/src/atomate2/qchem/sets/core.py new file mode 100644 index 0000000000..df92554f46 --- /dev/null +++ b/src/atomate2/qchem/sets/core.py @@ -0,0 +1,64 @@ +"""Module defining core QChem input set generators.""" + +from __future__ import annotations + +import logging +from dataclasses import dataclass + +from atomate2.qchem.sets.base import QCInputGenerator + +logger = logging.getLogger(__name__) + + +@dataclass +class SinglePointSetGenerator(QCInputGenerator): + """Generate QChem Single Point input sets.""" + + job_type: str = "sp" + scf_algorithm: str = "diis" + basis_set: str = "def2-tzvppd" + + +@dataclass +class OptSetGenerator(QCInputGenerator): + """Generate QChem Optimization input sets.""" + + job_type: str = "opt" + scf_algorithm: str = "diis" + basis_set: str = "def2-tzvppd" + + +@dataclass +class TransitionStateSetGenerator(QCInputGenerator): + """Generate QChem Transition State calculation input sets.""" + + job_type: str = "ts" + scf_algorithm: str = "diis" + basis_set: str = "def2-tzvppd" + + +@dataclass +class ForceSetGenerator(QCInputGenerator): + """Generate QChem force input sets.""" + + job_type: str = "force" + scf_algorithm: str = "diis" + basis_set: str = "def2-tzvppd" + + +@dataclass +class FreqSetGenerator(QCInputGenerator): + """Generate QChem frequency calculation input sets.""" + + job_type: str = "freq" + scf_algorithm: str = "diis" + basis_set: str = "def2-tzvppd" + + +@dataclass +class PESScanSetGenerator(QCInputGenerator): + """Generate QChem PES scan input sets.""" + + job_type: str = "pes_scan" + scf_algorithm: str = "diis" + basis_set: str = "def2-tzvppd" diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 77cea19918..890ebf42ac 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -193,6 +193,32 @@ class Atomate2Settings(BaseSettings): model_config = SettingsConfigDict(env_prefix=_ENV_PREFIX) + # QChem specific settings + + QCHEM_CMD: str = Field( + "qchem_std", description="Command to run standard version of qchem." + ) + + QCHEM_CUSTODIAN_MAX_ERRORS: int = Field( + 5, description="Maximum number of errors to correct before custodian gives up" + ) + + QCHEM_MAX_CORES: int = Field(4, description="Maximum number of cores for QCJob") + + QCHEM_HANDLE_UNSUCCESSFUL: Union[str, bool] = Field( + "fizzle", + description="Three-way toggle on what to do if the job looks OK but is actually" + " unconverged (either electronic or ionic). - True: mark job as COMPLETED, but " + "stop children. - False: do nothing, continue with workflow as normal. 'error':" + " throw an error", + ) + + QCHEM_STORE_ADDITIONAL_JSON: bool = Field( + default=True, + description="Ingest any additional JSON data present into database when " + "parsing QChem directories useful for storing duplicate of FW.json", + ) + @model_validator(mode="before") @classmethod def load_default_settings(cls, values: dict[str, Any]) -> dict[str, Any]: diff --git a/src/atomate2/vasp/drones.py b/src/atomate2/vasp/drones.py index dfe92f4b7e..ca3f92189f 100644 --- a/src/atomate2/vasp/drones.py +++ b/src/atomate2/vasp/drones.py @@ -39,8 +39,7 @@ def assimilate(self, path: str | Path | None = None) -> TaskDoc: TaskDoc A VASP task document. """ - if path is None: - path = Path.cwd() + path = path or Path.cwd() try: doc = TaskDoc.from_directory(path, **self.task_document_kwargs) diff --git a/tests/qchem/conftest.py b/tests/qchem/conftest.py new file mode 100644 index 0000000000..229680b734 --- /dev/null +++ b/tests/qchem/conftest.py @@ -0,0 +1,200 @@ +from __future__ import annotations + +import logging +import shutil +from pathlib import Path +from typing import TYPE_CHECKING, Any, Callable, Final, Literal + +import pytest +from jobflow import CURRENT_JOB +from pymatgen.io.qchem.inputs import QCInput +from pytest import MonkeyPatch + +import atomate2.qchem.jobs.base +import atomate2.qchem.jobs.core +import atomate2.qchem.run +from atomate2.qchem.sets.base import QCInputGenerator + +if TYPE_CHECKING: + from collections.abc import Generator, Sequence + + +logger = logging.getLogger("atomate2") + +_QFILES: Final = "mol.qin.gz" +_REF_PATHS: dict[str, str | Path] = {} +_FAKE_RUN_QCHEM_KWARGS: dict[str, dict] = {} + + +@pytest.fixture(scope="session") +def qchem_test_dir(test_dir): + return test_dir / "qchem" + + +@pytest.fixture() +def mock_qchem( + monkeypatch: MonkeyPatch, qchem_test_dir: Path +) -> Generator[Callable[[Any, Any], Any], None, None]: + """ + This fixture allows one to mock (fake) running qchem. + + It works by monkeypatching (replacing) calls to run_qchem and + QCInputSet.write_inputs with versions that will work when the + Qchem executables are not present. + + The primary idea is that instead of running QChem to generate the output files, + reference files will be copied into the directory instead. As we do not want to + test whether QChem is giving the correct output rather that the calculation inputs + are generated correctly and that the outputs are parsed properly, this should be + sufficient for our needs. + + To use the fixture successfully, the following steps must be followed: + 1. "mock_qchem" should be included as an argument to any test that would like to use + its functionally. + 2. For each job in your workflow, you should prepare a reference directory + containing two folders "inputs" (containing the reference input files expected + to be produced by write_qchem_input_set) and "outputs" (containing the expected + output files to be produced by run_qchem). These files should reside in a + subdirectory of "tests/test_data/qchem". + 3. Create a dictionary mapping each job name to its reference directory. Note that + you should supply the reference directory relative to the "tests/test_data/qchem" + folder. For example, if your calculation has one job named "single_point" + and the reference files are present in + "tests/test_data/qchem/single_point", the dictionary + would look like: ``{"single_point": "single_point"}``. + 4. Optional: create a dictionary mapping each job name to + custom keyword arguments that will be supplied to fake_run_qchem. + This way you can configure which rem settings are expected for each job. + For example, if your calculation has one job named "single_point" and + you wish to validate that "BASIS" is set correctly in the qin, + your dictionary would look like ``{"single_point": {"rem": {"BASIS": "6-31G"}}``. + 5. Inside the test function, call `mock_qchem(ref_paths, fake_qchem_kwargs)`, where + ref_paths is the dictionary created in step 3 and fake_qchem_kwargs is the + dictionary created in step 4. + 6. Run your qchem job after calling `mock_qchem`. + + For examples, see the tests in tests/qchem/makers/core.py. + """ + + # print(f"qchem_test directory is {qchem_test_dir}") + def mock_run_qchem(*args, **kwargs): + name = CURRENT_JOB.job.name + try: + ref_path = qchem_test_dir / _REF_PATHS[name] + except KeyError: + raise ValueError( + f"no reference directory found for job {name!r}; " + f"reference paths received={_REF_PATHS}" + ) from None + + fake_run_qchem(ref_path, **_FAKE_RUN_QCHEM_KWARGS.get(name, {})) + + get_input_set_orig = QCInputGenerator.get_input_set + + def mock_get_input_set(self, *args, **kwargs): + return get_input_set_orig(self, *args, **kwargs) + + monkeypatch.setattr(atomate2.qchem.run, "run_qchem", mock_run_qchem) + monkeypatch.setattr(atomate2.qchem.jobs.base, "run_qchem", mock_run_qchem) + monkeypatch.setattr(QCInputGenerator, "get_input_set", mock_get_input_set) + # monkeypatch.setattr(QCInputGenerator, "get_nelect", mock_get_nelect) + + def _run(ref_paths, fake_run_qchem_kwargs=None): + _REF_PATHS.update(ref_paths) + _FAKE_RUN_QCHEM_KWARGS.update(fake_run_qchem_kwargs or {}) + + yield _run + + monkeypatch.undo() + _REF_PATHS.clear() + _FAKE_RUN_QCHEM_KWARGS.clear() + + +def fake_run_qchem( + ref_path: Path, + input_settings: Sequence[str] = None, + input_exclude: Sequence[str] = None, + check_inputs: Sequence[Literal["qin"]] = _QFILES, + clear_inputs: bool = True, +): + """ + Emulate running QChem and validate QChem input files. + + Parameters + ---------- + ref_path + Path to reference directory with QChem input files in the folder named 'inputs' + and output files in the folder named 'outputs'. + input_settings + A list of input settings to check. Defaults to None which checks all settings. + Empty list or tuple means no settings will be checked. + input_exclude + A list of input settings to exclude from checking. Defaults to None, meaning + no settings will be excluded. + check_inputs + A list of qchem input files to check. In case of qchem, it is "qin". + clear_inputs + Whether to clear input files before copying in the reference QChem outputs. + """ + logger.info("Running fake QChem.") + + if "mol.qin.gz" in check_inputs: + check_qin(ref_path, input_settings, input_exclude) + + # This is useful to check if the WAVECAR has been copied + logger.info("Verified inputs successfully") + + if clear_inputs: + clear_qchem_inputs() + + copy_qchem_outputs(ref_path) + + # pretend to run VASP by copying pre-generated outputs from reference dir + logger.info("Generated fake qchem outputs") + + +def check_qin( + ref_path: Path, qin_settings: Sequence[str], qin_exclude: Sequence[str] +) -> None: + # user_qin = QCInput.from_file("mol.qin.gz") + ref_qin_path = ref_path / "inputs" / "mol.qin.gz" + ref_qin = QCInput.from_file(ref_qin_path) + script_directory = Path(__file__).resolve().parent + # print(f"The job name is {job_name}") + # defaults = {"sym_ignore": True, "symmetry": False, "xc_grid": 3} + job_name = ref_path.stem + if job_name == "water_single_point": + user_qin_path = script_directory / "sp.qin.gz" + elif job_name == "water_optimization": + user_qin_path = script_directory / "opt.qin.gz" + elif job_name == "water_frequency": + user_qin_path = script_directory / "freq.qin.gz" + user_qin = QCInput.from_file(user_qin_path) + + keys_to_check = ( + set(user_qin.as_dict()) if qin_settings is None else set(qin_settings) + ) - set(qin_exclude or []) + user_dict = user_qin.as_dict() + ref_dict = ref_qin.as_dict() + for key in keys_to_check: + user_val = user_dict[key] + ref_val = ref_dict[key] + if user_val != ref_val: + raise ValueError( + f"\n\nQCInput value of {key} is inconsistent: expected {ref_val}, " + f"got {user_val} \nin ref file {ref_qin_path}" + ) + + +def clear_qchem_inputs(): + for qchem_file in ("mol.qin.gz", "mol.qin.orig.gz"): + if Path(qchem_file).exists(): + Path(qchem_file).unlink() + logger.info("Cleared qchem inputs") + + +def copy_qchem_outputs(ref_path: Path): + output_path = ref_path / "outputs" + for output_file in output_path.iterdir(): + if output_file.is_file(): + shutil.copy(output_file, ".") diff --git a/tests/qchem/freq.qin.gz b/tests/qchem/freq.qin.gz new file mode 100644 index 0000000000000000000000000000000000000000..e56db71ea0eabec90e6e32f0a0da33a7744d868a GIT binary patch literal 300 zcmV+{0n`2;iwFqjOPpl@|7~wR>ZfTWu6}Gzi8shM5az0(o2>S|!PQzjvT_Hty5iY7BV0;?ZhwJCnK_CkqE- yaP<>j@wirnSvKD^EHHZcFFCV4Pd8xof*0*S{T+yvNMrWNZ)hqX$A6<%E7xtc0akmX|rhS_u`Y5M?f2Bx)Eh`FSOT zerz(9@@tk|-;Io4iUUDomh(4b!c$h}89&H)TJVC2H{*qgKMgs-&=7KRU`QN&*-D0G z1bU-(3`i>FwU2EBcaePmOyk%fHfol>zRP;4d%!uzBPeZQKyK6!S#S?PIM=dux``yi zHgpbrhn_RGUc5lDg7~iLTkCY_46fGNBafm{)}3*s^%rPcX#U?(=5Nt{ZTA!gKfE^JYF6=u-u7+w2$P KEd^N_0ssKuL6tZF literal 0 HcmV?d00001 diff --git a/tests/qchem/sets/test_core.py b/tests/qchem/sets/test_core.py new file mode 100644 index 0000000000..2d02f797c5 --- /dev/null +++ b/tests/qchem/sets/test_core.py @@ -0,0 +1,160 @@ +import pytest + +from atomate2.qchem.sets.base import QCInputGenerator +from atomate2.qchem.sets.core import ( + ForceSetGenerator, + FreqSetGenerator, + OptSetGenerator, + PESScanSetGenerator, + SinglePointSetGenerator, + TransitionStateSetGenerator, +) + + +@pytest.mark.parametrize( + "set_generator, expected_job_type", + [ + (SinglePointSetGenerator, "sp"), + (OptSetGenerator, "opt"), + (TransitionStateSetGenerator, "ts"), + (ForceSetGenerator, "force"), + (FreqSetGenerator, "freq"), + (PESScanSetGenerator, "pes_scan"), + ], +) +def test_qc_sets(set_generator: QCInputGenerator, expected_job_type: str) -> None: + qc_set: QCInputGenerator = set_generator() + assert {*qc_set.__dict__} >= { + "job_type", + "basis_set", + "scf_algorithm", + "dft_rung", + "pcm_dielectric", + "smd_solvent", + "custom_smd", + "opt_dict", + "scan_dict", + "max_scf_cycles", + "geom_opt_max_cycles", + "plot_cubes", + "nbo_params", + "new_geom_opt", + "overwrite_inputs", + "vdw_mode", + "rem_dict", + "pcm_dict", + "solv_dict", + "smx_dict", + "vdw_dict", + "plots_dict", + } + assert qc_set.scf_algorithm == "diis" + assert qc_set.job_type == expected_job_type + assert qc_set.basis_set == "def2-tzvppd" + assert isinstance(qc_set.rem_dict, dict) + + +@pytest.mark.parametrize( + "set_generator_pcm_d3, expected_job_type", + [ + (SinglePointSetGenerator, "sp"), + (OptSetGenerator, "opt"), + (TransitionStateSetGenerator, "ts"), + (ForceSetGenerator, "force"), + (FreqSetGenerator, "freq"), + (PESScanSetGenerator, "pes_scan"), + ], +) +def test_extra_params_pcm( + set_generator_pcm_d3: QCInputGenerator, expected_job_type: str +) -> None: + qc_set: QCInputGenerator = set_generator_pcm_d3(dft_rung=2, pcm_dielectric=78.39) + assert qc_set.rem_dict["dft_D"] == "D3_BJ" + assert qc_set.rem_dict["solvent_method"] == "pcm" + + pcm_defaults = { + "heavypoints": "194", + "hpoints": "194", + "radii": "uff", + "theory": "cpcm", + "vdwscale": "1.1", + } + + assert qc_set.pcm_dict == pcm_defaults + assert qc_set.solv_dict["dielectric"] == qc_set.pcm_dielectric + assert qc_set.scf_algorithm == "diis" + assert qc_set.job_type == expected_job_type + assert qc_set.basis_set == "def2-tzvppd" + assert isinstance(qc_set.rem_dict, dict) + + +@pytest.mark.parametrize( + "set_generator_smd, expected_job_type", + [ + (SinglePointSetGenerator, "sp"), + (OptSetGenerator, "opt"), + (TransitionStateSetGenerator, "ts"), + (ForceSetGenerator, "force"), + (FreqSetGenerator, "freq"), + (PESScanSetGenerator, "pes_scan"), + ], +) +def test_extra_params_smd( + set_generator_smd: QCInputGenerator, expected_job_type: str +) -> None: + qc_set: QCInputGenerator = set_generator_smd(smd_solvent="water") + assert qc_set.rem_dict["solvent_method"] == "smd" + assert qc_set.rem_dict["ideriv"] == "1" + assert qc_set.smx_dict["solvent"] == "water" + assert qc_set.scf_algorithm == "diis" + assert qc_set.job_type == expected_job_type + assert qc_set.basis_set == "def2-tzvppd" + assert isinstance(qc_set.rem_dict, dict) + + +@pytest.mark.parametrize( + "set_generator_plots, expected_job_type", + [ + (SinglePointSetGenerator, "sp"), + (OptSetGenerator, "opt"), + (TransitionStateSetGenerator, "ts"), + (ForceSetGenerator, "force"), + (FreqSetGenerator, "freq"), + (PESScanSetGenerator, "pes_scan"), + ], +) +def test_extra_params_plots( + set_generator_plots: QCInputGenerator, expected_job_type: str +) -> None: + qc_set: QCInputGenerator = set_generator_plots(plot_cubes=True) + assert qc_set.plots_dict == {"grid_spacing": "0.05", "total_density": "0"} + assert qc_set.rem_dict["plots"] == "true" + assert qc_set.rem_dict["make_cube_files"] == "true" + assert qc_set.scf_algorithm == "diis" + assert qc_set.job_type == expected_job_type + assert qc_set.basis_set == "def2-tzvppd" + + +@pytest.mark.parametrize( + "set_generator_nbo, expected_job_type", + [ + (SinglePointSetGenerator, "sp"), + (OptSetGenerator, "opt"), + (TransitionStateSetGenerator, "ts"), + (ForceSetGenerator, "force"), + (FreqSetGenerator, "freq"), + (PESScanSetGenerator, "pes_scan"), + ], +) +def test_extra_params_nbo( + set_generator_nbo: QCInputGenerator, expected_job_type: str +) -> None: + qc_set: QCInputGenerator = set_generator_nbo( + nbo_params={"version": 7, "plots": "PLOT"} + ) + + assert qc_set.rem_dict["nbo"] == "true" + assert qc_set.rem_dict["nbo_external"] == "true" + assert qc_set.scf_algorithm == "diis" + assert qc_set.job_type == expected_job_type + assert qc_set.basis_set == "def2-tzvppd" diff --git a/tests/qchem/sp.qin.gz b/tests/qchem/sp.qin.gz new file mode 100644 index 0000000000000000000000000000000000000000..bb34b433668aa985d203ec04a1b5ad7a93963629 GIT binary patch literal 360 zcmV-u0hj(CiwFphEN*20|7~wAT%TIBz-S5uWP6zqpWm15Ytdy)eNL7kL zl+n(z3r=m8T|C+>_CDOTS+*I;D+zM~R~1Z%Rf`>a`TSnzxlP!rdlPim=uMB9`V=7X z9;d{unj%~L4HLZUruU|egr{;DJcc28ic|*n3(6hDxoYg4H_KqtYGXp;Q8YJtP`=+c z9@E2SEiQhGs8eG&SY!IhdHf@cs==icU)NgNb=SFZ#c65I)~xOEBIy_<1FChKotc(E zXuT&M{+C|GgyhzBkISKpS@hGrwqHT35ed!dG5EPOwOfPnw^_W=q{?glQ2YQB^ozty G0ssK=V65%{ literal 0 HcmV?d00001 diff --git a/tests/qchem/test_drones.py b/tests/qchem/test_drones.py new file mode 100644 index 0000000000..31dcffb1ac --- /dev/null +++ b/tests/qchem/test_drones.py @@ -0,0 +1,19 @@ +from atomate2.qchem.drones import QChemDrone + + +def test_structure_optimization(qchem_test_dir): + drone = QChemDrone() + doc = drone.assimilate(qchem_test_dir / "water_single_point" / "outputs") + assert doc + + +def test_valid_paths(qchem_test_dir): + drone = QChemDrone() + valid_paths = drone.get_valid_paths( + [ + str(qchem_test_dir) + "/water_frequency", + ["inputs/", "outputs/"], + ["mol.in", "mol.out"], + ] + ) + assert valid_paths diff --git a/tests/qchem/test_files.py b/tests/qchem/test_files.py new file mode 100644 index 0000000000..d504b61757 --- /dev/null +++ b/tests/qchem/test_files.py @@ -0,0 +1,39 @@ +from pathlib import Path + +import pytest + +from atomate2.qchem.files import copy_qchem_outputs, get_largest_opt_extension + + +@pytest.mark.parametrize( + "files", + [("custodian.json.gz", "FW.json.gz")], +) +def test_copy_qchem_outputs_sp(qchem_test_dir, tmp_dir, files): + path = qchem_test_dir / "water_single_point" / "outputs" + copy_qchem_outputs(src_dir=path, additional_qchem_files=files) + + for file in files: + assert Path(path / file).exists() + + +@pytest.mark.parametrize( + "files", + [("custodian.json.gz", "FW.json.gz")], +) +def test_copy_qchem_outputs_freq(qchem_test_dir, tmp_dir, files): + path = qchem_test_dir / "water_frequency" / "outputs" + copy_qchem_outputs(src_dir=path, additional_qchem_files=files) + + for file in files: + assert Path(path / file).exists() + + +def test_get_largest_opt_extension(qchem_test_dir): + path = qchem_test_dir / "double_opt_test" / "outputs" + extension = get_largest_opt_extension(directory=path) + assert extension == ".opt_2" + + path = qchem_test_dir / "water_single_point" / "static" / "outputs" + extension = get_largest_opt_extension(directory=path) + assert extension == "" diff --git a/tests/qchem/test_run.py b/tests/qchem/test_run.py new file mode 100644 index 0000000000..325b244b48 --- /dev/null +++ b/tests/qchem/test_run.py @@ -0,0 +1,36 @@ +import pytest + +from atomate2.qchem.drones import QChemDrone +from atomate2.qchem.run import should_stop_children + + +def test_stop_children_val_td(qchem_test_dir): + drone = QChemDrone() + task_doc = drone.assimilate(qchem_test_dir / "water_single_point" / "outputs") + chk_stop_children = should_stop_children( + task_document=task_doc, handle_unsuccessful=False + ) + + assert isinstance(chk_stop_children, bool) + with pytest.raises(RuntimeError) as exc_info: + should_stop_children(task_document=task_doc, handle_unsuccessful="error") + + error_message = "Job was successful but children jobs need to be stopped!" + + assert str(exc_info.value) == error_message + + +def test_stop_children_inval_td(qchem_test_dir): + drone = QChemDrone() + task_doc = drone.assimilate(qchem_test_dir / "failed_qchem_task_dir" / "outputs") + + with pytest.raises(RuntimeError) as exc_info: + should_stop_children(task_document=task_doc, handle_unsuccessful="error") + + error_message = ( + "Job was not successful " + "(perhaps your job did not converge within the " + "limit of electronic/ionic iterations)!" + ) + + assert str(exc_info.value) == error_message diff --git a/tests/qchem/test_sets.py b/tests/qchem/test_sets.py new file mode 100644 index 0000000000..8aa2d21d32 --- /dev/null +++ b/tests/qchem/test_sets.py @@ -0,0 +1,106 @@ +import os + +import pytest +from pymatgen.core.structure import Molecule +from pymatgen.io.qchem.inputs import QCInput + +from atomate2.qchem.sets.base import QCInputSet +from atomate2.qchem.sets.core import SinglePointSetGenerator + + +@pytest.fixture(scope="module") +def water_mol() -> Molecule: + """Dummy molecular structure for water as a test molecule.""" + return Molecule( + ["O", "H", "H"], + [[0.0, 0.0, 0.121], [-0.783, 0.0, -0.485], [0.783, 0.0, -0.485]], + ) + + +@pytest.mark.parametrize( + "molecule,overwrite_inputs", + [ + ("water_mol", {"rem": {"ideriv": 1, "method": "B97-D3", "dft_d": "D3_BJ"}}), + ("water_mol", {"opt": {"CONSTRAINT": ["stre 1 2 0.96"]}}), + ( + "water_mol", + { + "rem": {"solvent_method": "pcm"}, + "pcm": {"theory": "cpcm", "hpoints": "194"}, + "solvent": {"dielectric": "78.39"}, + }, + ), + ("water_mol", {"rem": {"solvent_method": "smd"}, "smx": {"solvent": "water"}}), + ("water_mol", {"scan": {"stre": ["1 2 0.95 1.35 0.1"]}}), + ], +) +def test_overwrite(molecule, overwrite_inputs, request) -> None: + """ + Test for ensuring whether overwrite_inputs correctly + changes the default input_set parameters. + + Here, we use the StaticSetGenerator as an example, + but any input generator that has a passed overwrite_inputs + dict as an input argument could be used. + """ + molecule = request.getfixturevalue(molecule) + + input_gen = SinglePointSetGenerator() + input_gen.overwrite_inputs = overwrite_inputs + in_set = input_gen.get_input_set(molecule) + in_set_rem = {} + in_set_opt = {} + in_set_pcm = {} + in_set_smx = {} + in_set_solvent = {} + in_set_scan = {} + if overwrite_inputs.keys() == "rem": + in_set_rem = in_set.qcinput.as_dict()["rem"] + elif overwrite_inputs.keys() == "opt": + in_set_opt = in_set.qcinput.as_dict()["opt"] + elif overwrite_inputs.keys() == ["rem", "pcm", "solvent"]: + in_set_rem = in_set.qcinput.as_dict()["rem"] + in_set_pcm = in_set.qcinput.as_dict()["pcm"] + in_set_solvent = in_set.qcinput.as_dict()["solvent"] + elif overwrite_inputs.keys() == ["rem", "smx"]: + in_set_rem = in_set.qcinput.as_dict()["rem"] + in_set_smx = in_set.qcinput.as_dict()["smx"] + + if in_set_rem: # case 1 + assert in_set_rem["method"] == "b97-d3" + assert in_set_rem["dft_d"] == "d3_bj" + elif in_set_opt: # case 2 + assert in_set_opt["constraint"] == ["stre 1 2 0.96"] + elif in_set_rem and in_set_pcm and in_set_solvent: + assert in_set_rem["solvent_method"] == "pcm" + assert in_set_pcm["theory"] == "cpcm" + assert in_set_pcm["hpoints"] == "194" + assert in_set_solvent["dielectric"] == "78.39" + elif in_set_rem and in_set_smx: + assert in_set_rem["solvent_method"] == "smd" + assert in_set_smx["solvent"] == "water" + elif in_set_scan: + assert in_set_scan["stre"] == ["1 2 0.95 1.35 0.1"] + + +@pytest.mark.parametrize( + "molecule", + [("water_mol")], +) +def test_write_set(molecule, clean_dir, request) -> None: + """ + Test for ensuring whether overwrite_inputs correctly + changes the default input_set parameters. + + Here, we use the StaticSetGenerator as an example, + but any input generator that has a passed overwrite_inputs + dict as an input argument could be used. + """ + molecule = request.getfixturevalue(molecule) + + input_gen = SinglePointSetGenerator() + in_set = input_gen.get_input_set(molecule) + in_set.write_input(directory="./inset_write", overwrite=True) + chk_input_set = QCInputSet.from_directory(directory="./inset_write") + assert os.path.isdir("./inset_write") + assert 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