diff --git a/aimnet/calculators/calculator.py b/aimnet/calculators/calculator.py
index 94819d8..cfad436 100644
--- a/aimnet/calculators/calculator.py
+++ b/aimnet/calculators/calculator.py
@@ -5,7 +5,7 @@
from torch import Tensor, nn
from .model_registry import get_model_path
-from .nbmat import calc_nbmat
+from .nbmat import TooManyNeighborsError, calc_nbmat
class AIMNet2Calculator:
@@ -76,7 +76,7 @@ def set_lrcoulomb_method(
mod.dsf_rc = cutoff # type: ignore
elif method == "ewald":
# current implementaion of Ewald does not use nb mat
- self.cutoff_lr = None
+ self.cutoff_lr = cutoff
self._coulomb_method = method
def eval(self, data: Dict[str, Any], forces=False, stress=False, hessian=False) -> Dict[str, Tensor]:
@@ -178,8 +178,11 @@ def make_nbmat(self, data: Dict[str, Tensor]) -> Dict[str, Tensor]:
while True:
try:
- maxnb1 = min(calc_max_nb(self.cutoff, self.max_density), self._max_mol_size)
- maxnb2 = min(calc_max_nb(self.cutoff_lr, self.max_density), self._max_mol_size) if self.lr else None # type: ignore
+ maxnb1 = calc_max_nb(self.cutoff, self.max_density)
+ maxnb2 = calc_max_nb(self.cutoff_lr, self.max_density) if self.lr else None # type: ignore
+ if cell is None:
+ maxnb1 = min(maxnb1, self._max_mol_size)
+ maxnb2 = min(maxnb2, self._max_mol_size) if self.lr else None # type: ignore
maxnb = (maxnb1, maxnb2)
nbmat1, nbmat2, shifts1, shifts2 = calc_nbmat(
data["coord"],
@@ -189,8 +192,9 @@ def make_nbmat(self, data: Dict[str, Tensor]) -> Dict[str, Tensor]:
data.get("mol_idx"), # type: ignore
)
break
- except ValueError:
+ except TooManyNeighborsError:
self.max_density *= 1.2
+ assert self.max_density <= 4, "Something went wrong in nbmat calculation"
data["nbmat"] = nbmat1
if self.lr:
assert nbmat2 is not None
@@ -205,9 +209,10 @@ def make_nbmat(self, data: Dict[str, Tensor]) -> Dict[str, Tensor]:
def pad_input(self, data: Dict[str, Tensor]) -> Dict[str, Tensor]:
N = data["nbmat"].shape[0]
- data["coord"] = maybe_pad_dim0(data["coord"], N)
- data["numbers"] = maybe_pad_dim0(data["numbers"], N)
data["mol_idx"] = maybe_pad_dim0(data["mol_idx"], N, value=data["mol_idx"][-1].item())
+ for k in ("coord", "numbers"):
+ if k in data:
+ data[k] = maybe_pad_dim0(data[k], N)
return data
def unpad_output(self, data: Dict[str, Tensor]) -> Dict[str, Tensor]:
diff --git a/aimnet/calculators/nb_kernel_cpu.py b/aimnet/calculators/nb_kernel_cpu.py
index c97ebc8..af2fc16 100644
--- a/aimnet/calculators/nb_kernel_cpu.py
+++ b/aimnet/calculators/nb_kernel_cpu.py
@@ -2,7 +2,7 @@
import numpy as np
-@numba.njit(cache=True, parallel=True, fastmath=True)
+@numba.njit(cache=True, parallel=False, fastmath=True)
def _nbmat_dual_cpu(
coord: np.ndarray, # float, (N, 3)
cutoff1_squared: float,
@@ -17,7 +17,7 @@ def _nbmat_dual_cpu(
maxnb1 = nbmat1.shape[1]
maxnb2 = nbmat2.shape[1]
N = coord.shape[0]
- for i in numba.prange(N):
+ for i in range(N):
c_i = coord[i]
_mol_idx = mol_idx[i]
_j_start = i + 1
@@ -40,7 +40,7 @@ def _nbmat_dual_cpu(
_expand_nb(nnb2, nbmat2)
-@numba.njit(cache=True, parallel=True, fastmath=True)
+@numba.njit(cache=True, parallel=False, fastmath=True)
def _nbmat_cpu(
coord: np.ndarray, # float, (N, 3)
cutoff1_squared: float,
@@ -51,7 +51,7 @@ def _nbmat_cpu(
):
maxnb1 = nbmat1.shape[1]
N = coord.shape[0]
- for i in numba.prange(N):
+ for i in range(N):
c_i = coord[i]
_mol_idx = mol_idx[i]
_j_start = i + 1
@@ -74,11 +74,14 @@ def _expand_nb(nnb, nbmat):
N = nnb.shape[0]
for i in range(N):
for m in range(nnb_copy[i]):
+ if m >= nbmat.shape[1]:
+ continue
j = nbmat[i, m]
- pos = nnb[j]
- nnb[j] += 1
- if pos < nbmat.shape[1]:
- nbmat[j, pos] = i
+ if j < N:
+ pos = nnb[j]
+ nnb[j] += 1
+ if pos < nbmat.shape[1]:
+ nbmat[j, pos] = i
@numba.njit(cache=True, inline="always")
@@ -87,19 +90,22 @@ def _expand_nb_pbc(nnb, nbmat, shifts):
N = nnb.shape[0]
for i in range(N):
for m in range(nnb_copy[i]):
+ if m >= nbmat.shape[1]:
+ continue
j = nbmat[i, m]
- pos = nnb[j]
- nnb[j] += 1
- if pos < nbmat.shape[1]:
- nbmat[j, pos] = i
- shift = shifts[i, m]
- shifts[j, pos] = -shift
+ if j < N:
+ pos = nnb[j]
+ nnb[j] += 1
+ if pos < nbmat.shape[1]:
+ nbmat[j, pos] = i
+ shift = shifts[i, m]
+ shifts[j, pos] = -shift
@numba.njit(cache=True)
def _expand_shifts(nshift):
- tot_shifts = ((nshift[0] + 1) * (2 * nshift[1] + 1) * (2 * nshift[2] + 1)).sum()
- shifts = np.zeros((tot_shifts, 3), dtype=np.int8)
+ tot_shifts = (nshift[0] + 1) * (2 * nshift[1] + 1) * (2 * nshift[2] + 1)
+ shifts = np.zeros((tot_shifts, 3), dtype=np.float32)
i = 0
for k1 in range(-nshift[0], nshift[0] + 1):
for k2 in range(-nshift[1], nshift[1] + 1):
@@ -113,87 +119,104 @@ def _expand_shifts(nshift):
return shifts
-@numba.njit(cache=True, parallel=True, fastmath=True)
-def _nbmat_dual_pbc_cpu(
+@numba.njit(cache=True, parallel=False, fastmath=True)
+def shift_coords(coord, cell, shifts):
+ N = coord.shape[0]
+ S = shifts.shape[0]
+ # pre-compute shifted coords
+ coord_shifted = np.empty((N, S, 3), dtype=coord.dtype)
+ for i in range(N):
+ for s in range(S):
+ shift = shifts[s]
+ c_x = coord[i, 0] + shift[0] * cell[0, 0] + shift[1] * cell[1, 0] + shift[2] * cell[2, 0]
+ c_y = coord[i, 1] + shift[0] * cell[0, 1] + shift[1] * cell[1, 1] + shift[2] * cell[2, 1]
+ c_z = coord[i, 2] + shift[0] * cell[0, 2] + shift[1] * cell[1, 2] + shift[2] * cell[2, 2]
+ coord_shifted[i, s] = c_x, c_y, c_z
+ return coord_shifted
+
+
+@numba.njit(cache=True, parallel=False, fastmath=True)
+def _nbmat_pbc_cpu(
coord: np.ndarray, # float, (N, 3)
cell: np.ndarray, # float, (3, 3)
cutoff1_squared: float,
- cutoff2_squared: float,
shifts: np.ndarray, # float, (S, 3)
nnb1: np.ndarray, # int, zeros, (N,)
- nnb2: np.ndarray, # int, zeros, (N,)
nbmat1: np.ndarray, # int, (N, M)
- nbmat2: np.ndarray, # int, (N, K)
shifts1: np.ndarray, # int, (N, M, 3)
- shifts2: np.ndarray, # int (N, K, 3)
):
maxnb1 = nbmat1.shape[1]
- maxnb2 = nbmat2.shape[1]
N = coord.shape[0]
S = shifts.shape[0]
- for i in numba.prange(N):
+ coord_shifted = shift_coords(coord, cell, shifts)
+
+ for i in range(N):
+ c_i = coord[i]
for s in range(S):
shift = shifts[s]
- zero_shift = np.all(shift == 0)
- c_i = coord[i] if zero_shift else coord[i] + shift @ cell
- _j_start = i + 1 if zero_shift else 0
- _j_end = N
- for j in range(_j_start, _j_end):
- c_j = coord[j]
- diff = c_i - c_j
- # hint for numba to vectorize the op
- dx, dy, dz = diff[0], diff[1], diff[2]
- dist2 = dx * dx + dy * dy + dz * dz
- if dist2 < cutoff1_squared:
+ zero_shift = shift[0] == 0 and shift[1] == 0 and shift[2] == 0
+ _j_end = i if zero_shift else N
+ for j in range(_j_end):
+ c_j = coord_shifted[j, s]
+ dx = c_i[0] - c_j[0]
+ dy = c_i[1] - c_j[1]
+ dz = c_i[2] - c_j[2]
+ r2 = dx * dx + dy * dy + dz * dz
+ if r2 < cutoff1_squared:
pos = nnb1[i]
nnb1[i] += 1
if pos < maxnb1:
nbmat1[i, pos] = j
shifts1[i, pos] = shift
- if dist2 < cutoff2_squared:
- pos = nnb2[i]
- nnb2[i] += 1
- if pos < maxnb2:
- nbmat2[i, pos] = j
- shifts2[i, pos] = shift
-
_expand_nb_pbc(nnb1, nbmat1, shifts1)
- _expand_nb_pbc(nnb2, nbmat2, shifts2)
-@numba.njit(cache=True, parallel=True, fastmath=True)
-def _nbmat_pbc_cpu(
+@numba.njit(cache=True, parallel=False, fastmath=True)
+def _nbmat_dual_pbc_cpu(
coord: np.ndarray, # float, (N, 3)
cell: np.ndarray, # float, (3, 3)
cutoff1_squared: float,
+ cutoff2_squared: float,
shifts: np.ndarray, # float, (S, 3)
nnb1: np.ndarray, # int, zeros, (N,)
+ nnb2: np.ndarray, # int, zeros, (N,)
nbmat1: np.ndarray, # int, (N, M)
+ nbmat2: np.ndarray, # int, (N, M)
shifts1: np.ndarray, # int, (N, M, 3)
+ shifts2: np.ndarray, # int, (N, M, 3)
):
maxnb1 = nbmat1.shape[1]
+ maxnb2 = nbmat2.shape[1]
N = coord.shape[0]
S = shifts.shape[0]
- for i in numba.prange(N):
+ coord_shifted = shift_coords(coord, cell, shifts)
+
+ for i in range(N):
+ c_i = coord[i]
for s in range(S):
shift = shifts[s]
- zero_shift = np.all(shift == 0)
- c_i = coord[i] if zero_shift else coord[i] + shift @ cell
- _j_start = i + 1 if zero_shift else 0
- _j_end = N
- for j in range(_j_start, _j_end):
- c_j = coord[j]
- diff = c_i - c_j
- # hint for numba to vectorize the op
- dx, dy, dz = diff[0], diff[1], diff[2]
- dist2 = dx * dx + dy * dy + dz * dz
- if dist2 < cutoff1_squared:
+ zero_shift = shift[0] == 0 and shift[1] == 0 and shift[2] == 0
+ _j_end = i if zero_shift else N
+ for j in range(_j_end):
+ c_j = coord_shifted[j, s]
+ dx = c_i[0] - c_j[0]
+ dy = c_i[1] - c_j[1]
+ dz = c_i[2] - c_j[2]
+ r2 = dx * dx + dy * dy + dz * dz
+ if r2 < cutoff1_squared:
pos = nnb1[i]
nnb1[i] += 1
if pos < maxnb1:
nbmat1[i, pos] = j
shifts1[i, pos] = shift
+ if r2 < cutoff2_squared:
+ pos = nnb2[i]
+ nnb2[i] += 1
+ if pos < maxnb2:
+ nbmat2[i, pos] = j
+ shifts2[i, pos] = shift
_expand_nb_pbc(nnb1, nbmat1, shifts1)
+ _expand_nb_pbc(nnb2, nbmat2, shifts2)
diff --git a/aimnet/calculators/nb_kernel_cuda.py b/aimnet/calculators/nb_kernel_cuda.py
index 3a081b6..b3138a5 100644
--- a/aimnet/calculators/nb_kernel_cuda.py
+++ b/aimnet/calculators/nb_kernel_cuda.py
@@ -102,7 +102,7 @@ def _nbmat_pbc_dual_cuda(
return
maxnb1 = nbmat1.shape[1]
- maxnb2 = nbmat2.shape[2]
+ maxnb2 = nbmat2.shape[1]
shift_x = shifts[shift_idx, 0]
shift_y = shifts[shift_idx, 1]
@@ -114,14 +114,9 @@ def _nbmat_pbc_dual_cuda(
shift_y = numba.float32(shift_y)
shift_z = numba.float32(shift_z)
- if zero_shift:
- coord_shifted_x = coord[atom_idx, 0]
- coord_shifted_y = coord[atom_idx, 1]
- coord_shifted_z = coord[atom_idx, 2]
- else:
- coord_shifted_x = coord[atom_idx, 0] + shift_x * cell[0, 0] + shift_y * cell[1, 0] + shift_z * cell[2, 0]
- coord_shifted_y = coord[atom_idx, 1] + shift_x * cell[0, 1] + shift_y * cell[1, 1] + shift_z * cell[2, 1]
- coord_shifted_z = coord[atom_idx, 2] + shift_x * cell[0, 2] + shift_y * cell[1, 2] + shift_z * cell[2, 2]
+ coord_shifted_x = coord[atom_idx, 0] + shift_x * cell[0, 0] + shift_y * cell[1, 0] + shift_z * cell[2, 0]
+ coord_shifted_y = coord[atom_idx, 1] + shift_x * cell[0, 1] + shift_y * cell[1, 1] + shift_z * cell[2, 1]
+ coord_shifted_z = coord[atom_idx, 2] + shift_x * cell[0, 2] + shift_y * cell[1, 2] + shift_z * cell[2, 2]
for i in range(_n):
if zero_shift and i >= atom_idx:
@@ -193,14 +188,9 @@ def _nbmat_pbc_cuda(
shift_y = numba.float32(shift_y)
shift_z = numba.float32(shift_z)
- if zero_shift:
- coord_shifted_x = coord[atom_idx, 0]
- coord_shifted_y = coord[atom_idx, 1]
- coord_shifted_z = coord[atom_idx, 2]
- else:
- coord_shifted_x = coord[atom_idx, 0] + shift_x * cell[0, 0] + shift_y * cell[1, 0] + shift_z * cell[2, 0]
- coord_shifted_y = coord[atom_idx, 1] + shift_x * cell[0, 1] + shift_y * cell[1, 1] + shift_z * cell[2, 1]
- coord_shifted_z = coord[atom_idx, 2] + shift_x * cell[0, 2] + shift_y * cell[1, 2] + shift_z * cell[2, 2]
+ coord_shifted_x = coord[atom_idx, 0] + shift_x * cell[0, 0] + shift_y * cell[1, 0] + shift_z * cell[2, 0]
+ coord_shifted_y = coord[atom_idx, 1] + shift_x * cell[0, 1] + shift_y * cell[1, 1] + shift_z * cell[2, 1]
+ coord_shifted_z = coord[atom_idx, 2] + shift_x * cell[0, 2] + shift_y * cell[1, 2] + shift_z * cell[2, 2]
for i in range(_n):
if zero_shift and i >= atom_idx:
diff --git a/aimnet/calculators/nbmat.py b/aimnet/calculators/nbmat.py
index 407f5d9..6d42998 100644
--- a/aimnet/calculators/nbmat.py
+++ b/aimnet/calculators/nbmat.py
@@ -5,6 +5,11 @@
from .nb_kernel_cpu import _expand_shifts
+
+class TooManyNeighborsError(Exception):
+ pass
+
+
if torch.cuda.is_available():
import numba.cuda
@@ -68,10 +73,13 @@ def calc_nbmat(
cutoff = max(cutoffs) if _dual_cutoff else cutoffs[0] # type: ignore
nshift = torch.ceil(cutoff * cell_inv.norm(dim=-1)).to(torch.long).cpu().numpy()
shifts = _expand_shifts(nshift)
+ S = shifts.shape[0]
shifts = torch.from_numpy(shifts).to(device)
- shifts1 = torch.full((N, maxnb[0], 3), -1, dtype=torch.long, device=device)
+ shifts1 = torch.zeros(N + 1, maxnb[0], 3, dtype=torch.long, device=device)
if _dual_cutoff:
- shifts2 = torch.full((N, maxnb[1], 3), -1, dtype=torch.long, device=device) # type: ignore
+ shifts2 = torch.zeros(N + 1, maxnb[1], 3, dtype=torch.long, device=device) # type: ignore
+ else:
+ S = 1
# convert tensors and launch the kernel
if _cuda:
@@ -90,7 +98,7 @@ def calc_nbmat(
if _dual_cutoff:
_shifts2 = numba.cuda.as_cuda_array(shifts2)
threads_per_block = 32
- blocks_per_grid = (N + (threads_per_block - 1)) // threads_per_block
+ blocks_per_grid = (N * S + (threads_per_block - 1)) // threads_per_block
if _pbc:
if _dual_cutoff:
@@ -154,7 +162,9 @@ def calc_nbmat(
_shifts = shifts.numpy()
if _pbc:
+ _shifts1 = shifts1.numpy()
if _dual_cutoff:
+ _shifts2 = shifts2.numpy()
_kernel_nbmat_pbc_dual(
_coord,
_cell,
@@ -165,9 +175,11 @@ def calc_nbmat(
_nnb2,
_nbmat1,
_nbmat2,
+ _shifts1, # type: ignore
+ _shifts2, # type: ignore
) # type: ignore
else:
- _kernel_nbmat_pbc(_coord, _cell, cutoffs[0] ** 2, _mol_idx, _mol_end_idx, _nbmat1, _nnb1)
+ _kernel_nbmat_pbc(_coord, _cell, cutoffs[0] ** 2, _shifts, _nnb1, _nbmat1, _shifts1) # type: ignore
else:
if _dual_cutoff:
_kernel_nbmat_dual(
@@ -190,17 +202,19 @@ def calc_nbmat(
nnb1_max = nnb1.max().item()
if nnb1_max > maxnb[0]:
- raise ValueError(f"maxnb is too small: {nnb1_max=}, {maxnb=}")
+ raise TooManyNeighborsError(f"maxnb is too small: {nnb1_max=}, {maxnb=}")
nbmat1 = nbmat1[:, :nnb1_max] # type: ignore
if _pbc:
shifts1 = shifts1[:, :nnb1_max] # type: ignore
if _dual_cutoff:
nnb2_max = nnb2.max().item()
if nnb2_max > maxnb[1]: # type: ignore
- raise ValueError(f"maxnb is too small: {nnb1_max=}, {nnb2_max=}, {maxnb=}")
+ raise TooManyNeighborsError(f"maxnb is too small: {nnb1_max=}, {nnb2_max=}, {maxnb=}")
nbmat2 = nbmat2[:, :nnb2_max]
if _pbc:
shifts2 = shifts2[:, :nnb2_max] # type: ignore
else:
nbmat2 = None
+ if _pbc:
+ shifts2 = None
return nbmat1, nbmat2, shifts1, shifts2
diff --git a/aimnet/models/base.py b/aimnet/models/base.py
index e569c05..a0a5bf1 100644
--- a/aimnet/models/base.py
+++ b/aimnet/models/base.py
@@ -11,10 +11,20 @@ class AIMNet2Base(nn.Module): # pylint: disable=abstract-method
converting to right dtype and device, setting nb mode, calculating masks.
"""
+ __default_dtype = torch.get_default_dtype()
+
_required_keys: Final = ["coord", "numbers", "charge"]
- _required_keys_dtype: Final = [torch.float32, torch.int64, torch.float32]
- _optional_keys: Final = ["mult", "nbmat", "nbmat_lr", "mol_idx", "shifts", "cell"]
- _optional_keys_dtype: Final = [torch.float32, torch.int64, torch.int64, torch.int64, torch.float32, torch.float32]
+ _required_keys_dtype: Final = [__default_dtype, torch.int64, __default_dtype]
+ _optional_keys: Final = ["mult", "nbmat", "nbmat_lr", "mol_idx", "shifts", "shifts_lr", "cell"]
+ _optional_keys_dtype: Final = [
+ __default_dtype,
+ torch.int64,
+ torch.int64,
+ torch.int64,
+ __default_dtype,
+ __default_dtype,
+ __default_dtype,
+ ]
__constants__: ClassVar = ["_required_keys", "_required_keys_dtype", "_optional_keys", "_optional_keys_dtype"]
def __init__(self):
diff --git a/aimnet/modules/lr.py b/aimnet/modules/lr.py
index c4c5a01..9113d79 100644
--- a/aimnet/modules/lr.py
+++ b/aimnet/modules/lr.py
@@ -57,7 +57,7 @@ def coul_dsf(self, data: Dict[str, Tensor]) -> Tensor:
data = ops.lazy_calc_dij_lr(data)
d_ij = data["d_ij_lr"]
q = data[self.key_in]
- q_i, q_j = nbops.get_ij(q, data)
+ q_i, q_j = nbops.get_ij(q, data, suffix="_lr")
J = ops.coulomb_matrix_dsf(d_ij, self.dsf_rc, self.dsf_alpha, data)
e = (q_i * q_j * J).sum(-1)
e = self._factor * nbops.mol_sum(e, data)
diff --git a/examples/2019828.cif b/examples/2019828.cif
new file mode 100755
index 0000000..814bf73
--- /dev/null
+++ b/examples/2019828.cif
@@ -0,0 +1,13890 @@
+#------------------------------------------------------------------------------
+#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
+#$Revision: 176760 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/98/2019828.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/. The original data for this entry
+# were provided by IUCr Journals, http://journals.iucr.org/.
+#
+# The file may be used within the scientific community so long as
+# proper attribution is given to the journal article from which the
+# data were obtained.
+#
+data_2019828
+loop_
+_publ_author_name
+'Ishii, Tomohiko'
+'Senoo, Tatsuya'
+'Kozakai, Taro'
+'Fukada, Kazuhiro'
+'Sakane, Genta'
+_publ_section_title
+;
+ Crystal structure of \b-D,L-allose
+;
+_journal_issue 2
+_journal_name_full
+'Acta Crystallographica Section E Crystallographic Communications'
+_journal_page_first o139
+_journal_paper_doi 10.1107/S2056989015000353
+_journal_volume 71
+_journal_year 2015
+_chemical_formula_iupac 'C6 H12 O6'
+_chemical_formula_moiety 'C6 H12 O6'
+_chemical_formula_sum 'C6 H12 O6'
+_chemical_formula_weight 180.16
+_chemical_name_systematic
+;
+\b-D,L-Allose
+;
+_space_group_IT_number 14
+_symmetry_cell_setting monoclinic
+_symmetry_space_group_name_Hall '-P 2ybc'
+_symmetry_space_group_name_H-M 'P 1 21/c 1'
+_atom_sites_solution_hydrogens geom
+_atom_sites_solution_primary direct
+_atom_sites_solution_secondary difmap
+_cell_angle_alpha 90.0000
+_cell_angle_beta 91.1262(14)
+_cell_angle_gamma 90.0000
+_cell_formula_units_Z 4
+_cell_length_a 4.98211(10)
+_cell_length_b 12.5624(3)
+_cell_length_c 11.8156(3)
+_cell_measurement_reflns_used 11709
+_cell_measurement_temperature 295
+_cell_measurement_theta_max 68.22
+_cell_measurement_theta_min 3.52
+_cell_volume 739.36(3)
+_computing_cell_refinement
+;
+RAPID-AUTO (Rigaku, 2009)
+;
+_computing_data_collection
+;
+RAPID-AUTO (Rigaku, 2009)
+;
+_computing_data_reduction
+;
+RAPID-AUTO (Rigaku, 2009)
+;
+_computing_molecular_graphics
+;
+CrystalStructure (Rigaku, 2010)
+;
+_computing_publication_material
+;
+CrystalStructure (Rigaku, 2010)
+;
+_computing_structure_refinement
+;
+SHELXL2013 (Sheldrick, 2015)
+;
+_computing_structure_solution
+;
+SIR2008 in Il Milione (Burla et al., 2007)
+;
+_diffrn_ambient_temperature 295
+_diffrn_detector_area_resol_mean 10.000
+_diffrn_measured_fraction_theta_full 1.000
+_diffrn_measured_fraction_theta_max 1.000
+_diffrn_measurement_device_type 'Rigaku R-AXIS RAPID'
+_diffrn_measurement_method \w
+_diffrn_radiation_type 'Cu K\a'
+_diffrn_radiation_wavelength 1.54187
+_diffrn_reflns_av_R_equivalents 0.0746
+_diffrn_reflns_limit_h_max 6
+_diffrn_reflns_limit_h_min -6
+_diffrn_reflns_limit_k_max 15
+_diffrn_reflns_limit_k_min -15
+_diffrn_reflns_limit_l_max 14
+_diffrn_reflns_limit_l_min -14
+_diffrn_reflns_number 12963
+_diffrn_reflns_theta_full 68.22
+_diffrn_reflns_theta_max 68.22
+_diffrn_standards_number 0
+_exptl_absorpt_coefficient_mu 1.288
+_exptl_absorpt_correction_T_max 0.879
+_exptl_absorpt_correction_T_min 0.687
+_exptl_absorpt_correction_type multi-scan
+_exptl_absorpt_process_details
+;
+(ABSCOR; Higashi, 1995)
+;
+_exptl_crystal_colour colorless
+_exptl_crystal_density_diffrn 1.618
+_exptl_crystal_density_method 'not measured'
+_exptl_crystal_description block
+_exptl_crystal_F_000 384.00
+_exptl_crystal_size_max 0.100
+_exptl_crystal_size_mid 0.100
+_exptl_crystal_size_min 0.100
+_refine_diff_density_max 0.370
+_refine_diff_density_min -0.220
+_refine_ls_extinction_coef 0.0159(15)
+_refine_ls_extinction_method
+;
+SHELXL2013 (Sheldrick, 2015)
+;
+_refine_ls_goodness_of_fit_ref 1.069
+_refine_ls_hydrogen_treatment constr
+_refine_ls_number_parameters 115
+_refine_ls_number_reflns 1350
+_refine_ls_number_restraints 0
+_refine_ls_R_factor_gt 0.0374
+_refine_ls_shift/su_max 0.001
+_refine_ls_structure_factor_coef Fsqd
+_refine_ls_weighting_details
+'w = 1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.3535P] where P=(Fo^2^+2Fc^2^)/3'
+_refine_ls_weighting_scheme calc
+_refine_ls_wR_factor_ref 0.1015
+_reflns_number_gt 1232
+_reflns_number_total 1350
+_reflns_threshold_expression F^2^>2\s(F^2^)
+_cod_data_source_file is5386sup1.cf
+_cod_data_source_block I
+_cod_original_sg_symbol_H-M 'P 21/c'
+_cod_database_code 2019828
+_cod_database_fobs_code 2019828
+#BEGIN Tags that were not found in dictionaries:
+_shelx_hkl_file
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+AFIX 0
+O6 3 -0.111542 1.148073 0.438249 11.00000 0.03032 0.03002 =
+ 0.02467 0.00437 0.00889 0.00627
+AFIX 147
+H6 2 -0.163958 1.114578 0.493130 11.00000 -1.20000
+AFIX 0
+C1 1 0.244779 1.033660 0.132665 11.00000 0.02018 0.01950 =
+ 0.01870 0.00095 -0.00051 -0.00253
+AFIX 13
+H1 2 0.147138 1.046997 0.061259 11.00000 -1.20000
+AFIX 0
+C2 1 0.273726 1.079097 0.338039 11.00000 0.01994 0.01646 =
+ 0.02289 -0.00024 0.00216 -0.00172
+AFIX 13
+H2A 2 0.466444 1.091971 0.330089 11.00000 -1.20000
+AFIX 0
+C3 1 0.132017 1.103572 0.225824 11.00000 0.01873 0.01392 =
+ 0.02396 0.00232 0.00131 -0.00125
+AFIX 13
+H3A 2 -0.059153 1.087164 0.233173 11.00000 -1.20000
+AFIX 0
+C4 1 0.354556 0.900151 0.280630 11.00000 0.02324 0.01536 =
+ 0.02500 0.00158 0.00468 0.00186
+AFIX 13
+H4A 2 0.544207 0.919625 0.274569 11.00000 -1.20000
+AFIX 0
+C5 1 0.215157 0.917359 0.166234 11.00000 0.02327 0.01823 =
+ 0.02071 -0.00304 0.00536 -0.00347
+AFIX 13
+H5A 2 0.024237 0.899824 0.171970 11.00000 -1.20000
+AFIX 0
+C6 1 0.174080 1.144268 0.435686 11.00000 0.02816 0.02509 =
+ 0.02447 -0.00516 0.00250 -0.00079
+AFIX 23
+H6A 2 0.242274 1.113961 0.506070 11.00000 -1.20000
+H6B 2 0.243529 1.216153 0.429854 11.00000 -1.20000
+AFIX 0
+HKLF 4
+REM allose9
+REM R1 = 0.0374 for 1232 Fo > 4sig(Fo) and 0.0400 for all 1350 data
+REM 115 parameters refined using 0 restraints
+END
+WGHT 0.0463 0.3535
+REM Instructions for potential hydrogen bonds
+EQIV $1 -x, y-1/2, -z+1/2
+HTAB O2 O6_$1
+EQIV $2 -x+1, y+1/2, -z+1/2
+HTAB O3 O4_$2
+HTAB O4 O3_$1
+EQIV $3 -x+1, -y+2, -z
+HTAB O5 O2_$3
+EQIV $4 -x, -y+2, -z+1
+HTAB O6 O1_$4
+HTAB O6 O4_$4
+EQIV $5 x+1, y, z
+HTAB C2 O6_$5
+EQIV $6 x-1, y, z
+HTAB C3 O5_$6
+REM Highest difference peak 0.380, deepest hole -0.217, 1-sigma level 0.049
+Q1 1 0.2360 0.9783 0.1544 11.00000 0.05 0.38
+Q2 1 0.2505 1.0239 0.3512 11.00000 0.05 0.33
+Q3 1 0.1554 1.1500 0.2095 11.00000 0.05 0.27
+Q4 1 0.1907 1.0906 0.2848 11.00000 0.05 0.26
+Q5 1 0.1906 1.0675 0.1785 11.00000 0.05 0.26
+Q6 1 0.2835 0.9112 0.2226 11.00000 0.05 0.22
+Q7 1 0.5799 0.8843 0.2720 11.00000 0.05 0.21
+Q8 1 0.5208 1.1447 0.1181 11.00000 0.05 0.21
+Q9 1 0.2354 1.1161 0.3830 11.00000 0.05 0.19
+Q10 1 0.3339 0.8561 0.3017 11.00000 0.05 0.19
+Q11 1 0.2909 0.9397 0.3271 11.00000 0.05 0.17
+Q12 1 0.5172 0.9845 0.1056 11.00000 0.05 0.15
+Q13 1 0.1369 0.7171 0.0722 11.00000 0.05 0.15
+Q14 1 0.3611 0.7796 0.0912 11.00000 0.05 0.14
+Q15 1 0.3413 0.9308 0.0749 11.00000 0.05 0.14
+;
+_shelx_res_checksum 88103
+#END Tags that were not found in dictionaries
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 +X,+Y,+Z
+2 -X,1/2+Y,1/2-Z
+3 -X,-Y,-Z
+4 +X,1/2-Y,1/2+Z
+loop_
+_atom_site_type_symbol
+_atom_site_label
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_calc_flag
+_atom_site_refinement_flags
+_atom_site_occupancy
+_atom_site_symmetry_multiplicity
+O O1 0.1621(3) 0.79703(8) 0.67894(10) 0.0283(3) Uani d . 1.0 4
+O O2 0.1676(3) 0.85269(9) 0.91826(9) 0.0311(4) Uani d . 1.0 4
+O O3 -0.0213(2) 1.05723(8) 0.88005(9) 0.0244(3) Uani d . 1.0 4
+O O4 0.3426(3) 1.21319(8) 0.80258(10) 0.0270(3) Uani d . 1.0 4
+O O5 0.2673(2) 0.96785(8) 0.63757(8) 0.0219(3) Uani d . 1.0 4
+O O6 0.6115(3) 1.14807(9) 0.56175(9) 0.0282(3) Uani d . 1.0 4
+C C1 0.1454(3) 0.90015(11) 0.71937(12) 0.0211(4) Uani d . 1.0 4
+C C2 0.2848(3) 0.91736(11) 0.83377(12) 0.0207(4) Uani d . 1.0 4
+C C3 0.2552(3) 1.03366(11) 0.86734(12) 0.0195(4) Uani d . 1.0 4
+C C4 0.3680(3) 1.10357(11) 0.77418(12) 0.0189(4) Uani d . 1.0 4
+C C5 0.2263(3) 1.07910(11) 0.66196(12) 0.0197(4) Uani d . 1.0 4
+C C6 0.3259(4) 1.14427(12) 0.56431(13) 0.0259(4) Uani d . 1.0 4
+H H1A 0.3191 0.7774 0.6812 0.0340 Uiso calc R 1.0 4
+H H1B -0.0442 0.9196 0.7254 0.0254 Uiso calc R 1.0 4
+H H2A 0.2377 0.7936 0.9180 0.0373 Uiso calc R 1.0 4
+H H2B 0.4758 0.8998 0.8280 0.0248 Uiso calc R 1.0 4
+H H3A -0.0440 1.0847 0.9421 0.0293 Uiso calc R 1.0 4
+H H3B 0.3529 1.0470 0.9387 0.0234 Uiso calc R 1.0 4
+H H4B 0.5592 1.0872 0.7668 0.0226 Uiso calc R 1.0 4
+H H4A 0.1849 1.2268 0.8151 0.0324 Uiso calc R 1.0 4
+H H5A 0.0336 1.0920 0.6699 0.0237 Uiso calc R 1.0 4
+H H6A 0.6640 1.1146 0.5069 0.0339 Uiso calc R 1.0 4
+H H6C 0.2577 1.1140 0.4939 0.0311 Uiso calc R 1.0 4
+H H6B 0.2565 1.2162 0.5702 0.0311 Uiso calc R 1.0 4
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_12
+_atom_site_aniso_U_13
+_atom_site_aniso_U_23
+O1 0.0289(7) 0.0177(6) 0.0386(7) -0.0020(5) 0.0058(5) -0.0067(5)
+O2 0.0465(8) 0.0190(6) 0.0283(6) 0.0071(5) 0.0162(5) 0.0067(5)
+O3 0.0230(6) 0.0284(6) 0.0222(6) 0.0063(5) 0.0066(4) -0.0025(5)
+O4 0.0271(6) 0.0147(6) 0.0393(7) -0.0005(4) 0.0044(5) -0.0042(5)
+O5 0.0292(7) 0.0174(6) 0.0193(6) -0.0019(4) 0.0049(5) -0.0011(4)
+O6 0.0303(7) 0.0300(7) 0.0247(6) -0.0063(5) 0.0089(5) -0.0044(5)
+C1 0.0232(8) 0.0154(8) 0.0250(8) -0.0019(6) 0.0047(6) -0.0016(6)
+C2 0.0233(8) 0.0182(8) 0.0207(8) 0.0035(6) 0.0054(6) 0.0030(6)
+C3 0.0202(8) 0.0195(8) 0.0187(7) 0.0025(6) -0.0005(6) -0.0010(6)
+C4 0.0187(8) 0.0139(7) 0.0240(8) 0.0013(6) 0.0013(6) -0.0023(6)
+C5 0.0199(8) 0.0165(8) 0.0229(8) 0.0017(6) 0.0022(6) 0.0002(6)
+C6 0.0282(9) 0.0251(8) 0.0245(8) 0.0008(6) 0.0025(6) 0.0052(7)
+loop_
+_atom_type_symbol
+_atom_type_description
+_atom_type_scat_dispersion_real
+_atom_type_scat_dispersion_imag
+_atom_type_scat_source
+C C 0.0181 0.0091
+;
+International Tables for Crystallography
+(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
+;
+H H 0.0000 0.0000
+;
+International Tables for Crystallography
+(1992, Vol. C, Table 6.1.1.4)
+;
+O O 0.0492 0.0322
+;
+International Tables for Crystallography
+(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
+;
+loop_
+_geom_angle_atom_site_label_1
+_geom_angle_atom_site_label_2
+_geom_angle_atom_site_label_3
+_geom_angle
+_geom_angle_publ_flag
+C1 O5 C5 112.16(11) no
+O1 C1 O5 107.10(12) no
+O1 C1 C2 114.20(12) no
+O5 C1 C2 108.84(12) no
+O2 C2 C1 110.83(12) no
+O2 C2 C3 108.80(12) no
+C1 C2 C3 108.83(12) no
+O3 C3 C2 109.09(12) no
+O3 C3 C4 109.17(12) no
+C2 C3 C4 109.02(12) no
+O4 C4 C3 110.57(12) no
+O4 C4 C5 111.04(12) no
+C3 C4 C5 109.98(12) no
+O5 C5 C4 107.75(11) no
+O5 C5 C6 108.87(12) no
+C4 C5 C6 113.79(12) no
+O6 C6 C5 112.25(13) no
+C1 O1 H1A 109.467 no
+C2 O2 H2A 109.472 no
+C3 O3 H3A 109.470 no
+C4 O4 H4A 109.476 no
+C6 O6 H6A 109.474 no
+O1 C1 H1B 108.857 no
+O5 C1 H1B 108.860 no
+C2 C1 H1B 108.859 no
+O2 C2 H2B 109.452 no
+C1 C2 H2B 109.449 no
+C3 C2 H2B 109.458 no
+O3 C3 H3B 109.847 no
+C2 C3 H3B 109.848 no
+C4 C3 H3B 109.842 no
+O4 C4 H4B 108.392 no
+C3 C4 H4B 108.388 no
+C5 C4 H4B 108.388 no
+O5 C5 H5A 108.775 no
+C4 C5 H5A 108.778 no
+C6 C5 H5A 108.780 no
+O6 C6 H6C 109.153 no
+O6 C6 H6B 109.157 no
+C5 C6 H6C 109.152 no
+C5 C6 H6B 109.146 no
+H6C C6 H6B 107.880 no
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_publ_flag
+O1 C1 1.3837(18) no
+O2 C2 1.4216(19) no
+O3 C3 1.4199(18) no
+O4 C4 1.4236(18) no
+O5 C1 1.4314(18) no
+O5 C5 1.4423(18) no
+O6 C6 1.425(2) no
+C1 C2 1.523(2) no
+C2 C3 1.522(2) no
+C3 C4 1.524(2) no
+C4 C5 1.521(2) no
+C5 C6 1.507(2) no
+O1 H1A 0.820 no
+O2 H2A 0.820 no
+O3 H3A 0.820 no
+O4 H4A 0.820 no
+O6 H6A 0.820 no
+C1 H1B 0.980 no
+C2 H2B 0.980 no
+C3 H3B 0.980 no
+C4 H4B 0.980 no
+C5 H5A 0.980 no
+C6 H6C 0.970 no
+C6 H6B 0.970 no
+loop_
+_geom_hbond_atom_site_label_D
+_geom_hbond_atom_site_label_H
+_geom_hbond_atom_site_label_A
+_geom_hbond_site_symmetry_A
+_geom_hbond_distance_DH
+_geom_hbond_distance_HA
+_geom_hbond_distance_DA
+_geom_hbond_angle_DHA
+_geom_hbond_publ_flag
+O1 H1A O4 2_646 0.82 1.88 2.6884(16) 171 yes
+O2 H2A O6 2_646 0.82 1.99 2.8044(16) 172 yes
+O3 H3A O2 3_577 0.82 1.94 2.7494(16) 169 yes
+O4 H4A O1 2_556 0.82 1.94 2.7384(16) 163 yes
+O4 H4A O3 . 0.82 2.49 2.8333(15) 106 yes
+O6 H6A O5 3_676 0.82 2.03 2.8439(15) 171 yes
+loop_
+_geom_torsion_atom_site_label_1
+_geom_torsion_atom_site_label_2
+_geom_torsion_atom_site_label_3
+_geom_torsion_atom_site_label_4
+_geom_torsion
+_geom_torsion_publ_flag
+C1 O5 C5 C4 63.92(13) no
+C1 O5 C5 C6 -172.24(10) no
+C5 O5 C1 O1 171.24(10) no
+C5 O5 C1 C2 -64.83(13) no
+O1 C1 C2 O2 -61.24(16) no
+O1 C1 C2 C3 179.15(11) no
+O5 C1 C2 O2 179.15(10) no
+O5 C1 C2 C3 59.54(14) no
+O2 C2 C3 O3 -58.04(14) no
+O2 C2 C3 C4 -177.17(10) no
+C1 C2 C3 O3 62.82(14) no
+C1 C2 C3 C4 -56.31(14) no
+O3 C3 C4 O4 60.68(14) no
+O3 C3 C4 C5 -62.31(13) no
+C2 C3 C4 O4 179.76(11) no
+C2 C3 C4 C5 56.77(14) no
+O4 C4 C5 O5 178.40(10) no
+O4 C4 C5 C6 57.59(15) no
+C3 C4 C5 O5 -58.88(14) no
+C3 C4 C5 C6 -179.69(10) no
+O5 C5 C6 O6 -74.12(14) no
+C4 C5 C6 O6 46.06(16) no
diff --git a/examples/ase_opt_pbc.py b/examples/ase_opt_pbc.py
new file mode 100644
index 0000000..85dd072
--- /dev/null
+++ b/examples/ase_opt_pbc.py
@@ -0,0 +1,44 @@
+import os
+from time import perf_counter
+
+import ase.io
+from ase.optimize import LBFGS
+
+from aimnet.calculators import AIMNet2ASE
+
+
+def torch_show_device_into():
+ import torch
+
+ print(f"Torch version: {torch.__version__}")
+ if torch.cuda.is_available():
+ print(f"CUDA available, version {torch.version.cuda}, device: {torch.cuda.get_device_name()}") # type: ignore
+ else:
+ print("CUDA not available")
+
+
+torch_show_device_into()
+ciffile = os.path.join(os.path.dirname(__file__), "2019828.cif")
+
+# read the first one
+atoms = ase.io.read(ciffile)
+
+# create the calculator with default model
+calc = AIMNet2ASE()
+# switch to DSF Coulomb
+calc.base_calc.set_lrcoulomb_method("dsf")
+
+# attach the calculator to the atoms object
+atoms.calc = calc # type: ignore
+
+# setup optimizer
+opt = LBFGS(atoms)
+
+# run optimization
+t0 = perf_counter()
+print(f"Running optimization for {len(atoms)} atoms crystal.")
+opt.run(fmax=0.01, steps=5000)
+t1 = perf_counter()
+
+print(f"Total optimition steps: {opt.nsteps}")
+print(f"Completed optimization in {t1 - t0:.1f} s ({(t1 - t0) / opt.nsteps:.3f} s/step)")
diff --git a/poetry.lock b/poetry.lock
index 93b06ba..50a56e8 100644
--- a/poetry.lock
+++ b/poetry.lock
@@ -736,51 +736,6 @@ files = [
requests = "*"
wrapt = "*"
-[[package]]
-name = "importlib-metadata"
-version = "8.5.0"
-description = "Read metadata from Python packages"
-optional = false
-python-versions = ">=3.8"
-files = [
- {file = "importlib_metadata-8.5.0-py3-none-any.whl", hash = "sha256:45e54197d28b7a7f1559e60b95e7c567032b602131fbd588f1497f47880aa68b"},
- {file = "importlib_metadata-8.5.0.tar.gz", hash = "sha256:71522656f0abace1d072b9e5481a48f07c138e00f079c38c8f883823f9c26bd7"},
-]
-
-[package.dependencies]
-zipp = ">=3.20"
-
-[package.extras]
-check = ["pytest-checkdocs (>=2.4)", "pytest-ruff (>=0.2.1)"]
-cover = ["pytest-cov"]
-doc = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "rst.linker (>=1.9)", "sphinx (>=3.5)", "sphinx-lint"]
-enabler = ["pytest-enabler (>=2.2)"]
-perf = ["ipython"]
-test = ["flufl.flake8", "importlib-resources (>=1.3)", "jaraco.test (>=5.4)", "packaging", "pyfakefs", "pytest (>=6,!=8.1.*)", "pytest-perf (>=0.9.2)"]
-type = ["pytest-mypy"]
-
-[[package]]
-name = "importlib-resources"
-version = "6.4.5"
-description = "Read resources from Python packages"
-optional = false
-python-versions = ">=3.8"
-files = [
- {file = "importlib_resources-6.4.5-py3-none-any.whl", hash = "sha256:ac29d5f956f01d5e4bb63102a5a19957f1b9175e45649977264a1416783bb717"},
- {file = "importlib_resources-6.4.5.tar.gz", hash = "sha256:980862a1d16c9e147a59603677fa2aa5fd82b87f223b6cb870695bcfce830065"},
-]
-
-[package.dependencies]
-zipp = {version = ">=3.1.0", markers = "python_version < \"3.10\""}
-
-[package.extras]
-check = ["pytest-checkdocs (>=2.4)", "pytest-ruff (>=0.2.1)"]
-cover = ["pytest-cov"]
-doc = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "rst.linker (>=1.9)", "sphinx (>=3.5)", "sphinx-lint"]
-enabler = ["pytest-enabler (>=2.2)"]
-test = ["jaraco.test (>=5.4)", "pytest (>=6,!=8.1.*)", "zipp (>=3.17)"]
-type = ["pytest-mypy"]
-
[[package]]
name = "iniconfig"
version = "2.0.0"
@@ -973,9 +928,6 @@ files = [
{file = "markdown-3.7.tar.gz", hash = "sha256:2ae2471477cfd02dbbf038d5d9bc226d40def84b4fe2986e49b59b6b472bbed2"},
]
-[package.dependencies]
-importlib-metadata = {version = ">=4.4", markers = "python_version < \"3.10\""}
-
[package.extras]
docs = ["mdx-gh-links (>=0.2)", "mkdocs (>=1.5)", "mkdocs-gen-files", "mkdocs-literate-nav", "mkdocs-nature (>=0.6)", "mkdocs-section-index", "mkdocstrings[python]"]
testing = ["coverage", "pyyaml"]
@@ -1103,7 +1055,6 @@ files = [
contourpy = ">=1.0.1"
cycler = ">=0.10"
fonttools = ">=4.22.0"
-importlib-resources = {version = ">=3.2.0", markers = "python_version < \"3.10\""}
kiwisolver = ">=1.3.1"
numpy = ">=1.23"
packaging = ">=20.0"
@@ -1140,7 +1091,6 @@ files = [
click = ">=7.0"
colorama = {version = ">=0.4", markers = "platform_system == \"Windows\""}
ghp-import = ">=1.0"
-importlib-metadata = {version = ">=4.4", markers = "python_version < \"3.10\""}
jinja2 = ">=2.11.1"
markdown = ">=3.3.6"
markupsafe = ">=2.0.1"
@@ -1184,7 +1134,6 @@ files = [
]
[package.dependencies]
-importlib-metadata = {version = ">=4.3", markers = "python_version < \"3.10\""}
mergedeep = ">=1.3.4"
platformdirs = ">=2.2.0"
pyyaml = ">=5.1"
@@ -1242,7 +1191,6 @@ files = [
[package.dependencies]
click = ">=7.0"
-importlib-metadata = {version = ">=4.6", markers = "python_version < \"3.10\""}
Jinja2 = ">=2.11.1"
Markdown = ">=3.6"
MarkupSafe = ">=1.1"
@@ -1251,7 +1199,6 @@ mkdocs-autorefs = ">=1.2"
mkdocstrings-python = {version = ">=0.5.2", optional = true, markers = "extra == \"python\""}
platformdirs = ">=2.2"
pymdown-extensions = ">=6.3"
-typing-extensions = {version = ">=4.1", markers = "python_version < \"3.10\""}
[package.extras]
crystal = ["mkdocstrings-crystal (>=0.3.4)"]
@@ -1357,20 +1304,21 @@ files = [
[[package]]
name = "networkx"
-version = "3.2.1"
+version = "3.4.2"
description = "Python package for creating and manipulating graphs and networks"
optional = false
-python-versions = ">=3.9"
+python-versions = ">=3.10"
files = [
- {file = "networkx-3.2.1-py3-none-any.whl", hash = "sha256:f18c69adc97877c42332c170849c96cefa91881c99a7cb3e95b7c659ebdc1ec2"},
- {file = "networkx-3.2.1.tar.gz", hash = "sha256:9f1bb5cf3409bf324e0a722c20bdb4c20ee39bf1c30ce8ae499c8502b0b5e0c6"},
+ {file = "networkx-3.4.2-py3-none-any.whl", hash = "sha256:df5d4365b724cf81b8c6a7312509d0c22386097011ad1abe274afd5e9d3bbc5f"},
+ {file = "networkx-3.4.2.tar.gz", hash = "sha256:307c3669428c5362aab27c8a1260aa8f47c4e91d3891f48be0141738d8d053e1"},
]
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[package.dependencies]
@@ -2540,13 +2496,13 @@ test = ["devpi-process (>=1.0.2)", "pytest (>=8.3.3)", "pytest-mock (>=3.14)"]
[[package]]
name = "tqdm"
-version = "4.66.5"
+version = "4.66.6"
description = "Fast, Extensible Progress Meter"
optional = false
python-versions = ">=3.7"
files = [
- {file = "tqdm-4.66.5-py3-none-any.whl", hash = "sha256:90279a3770753eafc9194a0364852159802111925aa30eb3f9d85b0e805ac7cd"},
- {file = "tqdm-4.66.5.tar.gz", hash = "sha256:e1020aef2e5096702d8a025ac7d16b1577279c9d63f8375b63083e9a5f0fcbad"},
+ {file = "tqdm-4.66.6-py3-none-any.whl", hash = "sha256:223e8b5359c2efc4b30555531f09e9f2f3589bcd7fdd389271191031b49b7a63"},
+ {file = "tqdm-4.66.6.tar.gz", hash = "sha256:4bdd694238bef1485ce839d67967ab50af8f9272aab687c0d7702a01da0be090"},
]
[package.dependencies]
@@ -2610,13 +2566,13 @@ zstd = ["zstandard (>=0.18.0)"]
[[package]]
name = "virtualenv"
-version = "20.27.0"
+version = "20.27.1"
description = "Virtual Python Environment builder"
optional = false
python-versions = ">=3.8"
files = [
- {file = "virtualenv-20.27.0-py3-none-any.whl", hash = "sha256:44a72c29cceb0ee08f300b314848c86e57bf8d1f13107a5e671fb9274138d655"},
- {file = "virtualenv-20.27.0.tar.gz", hash = "sha256:2ca56a68ed615b8fe4326d11a0dca5dfbe8fd68510fb6c6349163bed3c15f2b2"},
+ {file = "virtualenv-20.27.1-py3-none-any.whl", hash = "sha256:f11f1b8a29525562925f745563bfd48b189450f61fb34c4f9cc79dd5aa32a1f4"},
+ {file = "virtualenv-20.27.1.tar.gz", hash = "sha256:142c6be10212543b32c6c45d3d3893dff89112cc588b7d0879ae5a1ec03a47ba"},
]
[package.dependencies]
@@ -2652,10 +2608,7 @@ click = ">=7.1,<8.0.0 || >8.0.0"
docker-pycreds = ">=0.4.0"
gitpython = ">=1.0.0,<3.1.29 || >3.1.29"
platformdirs = "*"
-protobuf = [
- {version = ">=3.15.0,<4.21.0 || >4.21.0,<5.28.0 || >5.28.0,<6", markers = "python_version == \"3.9\" and sys_platform == \"linux\""},
- {version = ">=3.19.0,<4.21.0 || >4.21.0,<5.28.0 || >5.28.0,<6", markers = "python_version > \"3.9\" or sys_platform != \"linux\""},
-]
+protobuf = {version = ">=3.19.0,<4.21.0 || >4.21.0,<5.28.0 || >5.28.0,<6", markers = "python_version > \"3.9\" or sys_platform != \"linux\""}
psutil = ">=5.0.0"
pyyaml = "*"
requests = ">=2.0.0,<3"
@@ -2798,26 +2751,7 @@ files = [
{file = "wrapt-1.16.0.tar.gz", hash = "sha256:5f370f952971e7d17c7d1ead40e49f32345a7f7a5373571ef44d800d06b1899d"},
]
-[[package]]
-name = "zipp"
-version = "3.20.2"
-description = "Backport of pathlib-compatible object wrapper for zip files"
-optional = false
-python-versions = ">=3.8"
-files = [
- {file = "zipp-3.20.2-py3-none-any.whl", hash = "sha256:a817ac80d6cf4b23bf7f2828b7cabf326f15a001bea8b1f9b49631780ba28350"},
- {file = "zipp-3.20.2.tar.gz", hash = "sha256:bc9eb26f4506fda01b81bcde0ca78103b6e62f991b381fec825435c836edbc29"},
-]
-
-[package.extras]
-check = ["pytest-checkdocs (>=2.4)", "pytest-ruff (>=0.2.1)"]
-cover = ["pytest-cov"]
-doc = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "rst.linker (>=1.9)", "sphinx (>=3.5)", "sphinx-lint"]
-enabler = ["pytest-enabler (>=2.2)"]
-test = ["big-O", "importlib-resources", "jaraco.functools", "jaraco.itertools", "jaraco.test", "more-itertools", "pytest (>=6,!=8.1.*)", "pytest-ignore-flaky"]
-type = ["pytest-mypy"]
-
[metadata]
lock-version = "2.0"
-python-versions = ">=3.9,<4.0"
-content-hash = "e012638f666abfd662c0a95e9615069a68b8451cd4d1870f2f729100f4449b5c"
+python-versions = ">=3.10,<4.0"
+content-hash = "73ecc6c5733cfac76d23f15a40a32b27f33274102903e09294b39578f08f4b57"
diff --git a/pyproject.toml b/pyproject.toml
index 4c6142e..cf75f23 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -13,10 +13,10 @@ packages = [
[tool.poetry.scripts]
aimnet2pysis = "aimnet.calculators.aimnet2pysis:main"
aimnet = "aimnet.cli:cli"
-aimnet-clear-models = "aimnet.calculators.model_registry:clear_assets"
+aimnet-clear-models-cache = "aimnet.calculators.model_registry:clear_assets"
[tool.poetry.dependencies]
-python = ">=3.9,<4.0"
+python = ">=3.10,<4.0"
torch = "^2.5.0"
pyyaml = "^6.0.2"
numpy = "<2.0"
diff --git a/tests/test_nbmat.py b/tests/test_nbmat.py
new file mode 100644
index 0000000..af48c60
--- /dev/null
+++ b/tests/test_nbmat.py
@@ -0,0 +1,136 @@
+import pytest
+import torch
+
+from aimnet.calculators.nbmat import TooManyNeighborsError, calc_nbmat
+
+
+def get_device():
+ if torch.cuda.is_available():
+ return torch.device("cuda")
+ return torch.device("cpu")
+
+
+def random_coord():
+ coord = torch.rand((100, 3), device=get_device())
+ dmat = torch.cdist(coord, coord)
+ dmat[torch.eye(100, dtype=torch.bool, device=get_device())] = 0
+ w = dmat > 0
+ dmat_f = dmat[w]
+ q = torch.tensor([0.5, 0.8], device=get_device())
+ cutoff1, cutoff2 = torch.quantile(dmat_f, q).unbind()
+ maxnnb1 = (w & (dmat < cutoff1)).sum(-1).max().item()
+ maxnnb2 = (w & (dmat < cutoff2)).sum(-1).max().item()
+ return coord, dmat, cutoff1.item(), cutoff2.item(), maxnnb1, maxnnb2
+
+
+def random_coord_pbc():
+ coord = torch.rand((100, 3), device=get_device())
+ cell = torch.eye(3, device=get_device())
+ return coord, cell
+
+
+def test_calc_nbmat():
+ coord, dmat, cutoff1, _, maxnb1, _ = random_coord()
+ N = coord.shape[0]
+ nbmat1, _, _, _ = calc_nbmat(coord, (cutoff1, None), (coord.shape[0], None)) # type: ignore
+
+ assert nbmat1.shape[1] <= maxnb1
+
+ diag_mask = torch.eye(N, dtype=torch.bool, device=get_device())
+ eps = 1.0e-5
+ nbmat1_w = torch.where(nbmat1 < N)
+
+ # assert all distances from nbmat are less than cutoff1+eps
+ assert dmat[(nbmat1_w[0], nbmat1[nbmat1_w])].max().item() < cutoff1 + eps
+
+ # assert that all distances in not in nbmat1 are greater than cutoff1 - eps
+ mask = torch.ones_like(dmat, dtype=torch.bool)
+ mask[diag_mask] = False
+ mask[(nbmat1_w[0], nbmat1[nbmat1_w])] = False
+ assert dmat[mask].min().item() > cutoff1 - eps
+
+
+def test_calc_nbmat_dual():
+ coord, dmat, cutoff1, cutoff2, maxnb1, maxnb2 = random_coord()
+ N = coord.shape[0]
+ nbmat1, nbmat2, _, _ = calc_nbmat(coord, (cutoff1, cutoff2), (coord.shape[0], maxnb2)) # type: ignore
+ assert nbmat1.shape[1] <= maxnb1
+ assert nbmat2.shape[1] <= maxnb2 # type: ignore
+
+ diag_mask = torch.eye(N, dtype=torch.bool, device=get_device())
+ eps = 1.0e-5
+ nbmat1_w = torch.where(nbmat1 < N)
+ nbmat2_w = torch.where(nbmat2 < N) # type: ignore
+
+ assert dmat[(nbmat1_w[0], nbmat1[nbmat1_w])].max().item() < cutoff1 + eps
+ assert dmat[(nbmat2_w[0], nbmat2[nbmat2_w])].max().item() < cutoff2 + eps # type: ignore
+
+ mask = torch.ones_like(dmat, dtype=torch.bool)
+ mask[diag_mask] = False
+ mask[(nbmat1_w[0], nbmat1[nbmat1_w])] = False
+ assert dmat[mask].min().item() > cutoff1 - eps
+
+ mask = torch.ones_like(dmat, dtype=torch.bool)
+ mask[diag_mask] = False
+ mask[(nbmat2_w[0], nbmat2[nbmat2_w])] = False # type: ignore
+ assert dmat[mask].min().item() > cutoff2 - eps
+
+
+def test_nbmat_maxnb():
+ coord, _, cutoff1, cutoff2, maxnb1, maxnb2 = random_coord()
+ assert maxnb1 > 2
+ assert maxnb2 > 2
+ with pytest.raises(TooManyNeighborsError):
+ calc_nbmat(coord, (cutoff1, None), (maxnb1 - 1, None)) # type: ignore
+ with pytest.raises(TooManyNeighborsError):
+ calc_nbmat(coord, (cutoff1, cutoff2), (maxnb1 - 1, maxnb2)) # type: ignore
+ with pytest.raises(TooManyNeighborsError):
+ calc_nbmat(coord, (cutoff1, cutoff2), (maxnb1, maxnb2 - 1)) # type: ignore
+
+
+def test_nbmat_pbc():
+ coord, cell = random_coord_pbc()
+ N = coord.shape[0]
+ maxnb1 = 400
+ while True:
+ try:
+ nbmat1, _, shifts1, _ = calc_nbmat(coord, (1.0, None), (maxnb1, None), cell=cell) # type: ignore
+ break
+ except TooManyNeighborsError:
+ maxnb1 = int(maxnb1 * 1.2)
+
+ coord_p = torch.nn.functional.pad(coord, (0, 0, 0, 1), value=0.0)
+ coord_i = coord_p.unsqueeze(1)
+ coord_j = coord_p[nbmat1] + shifts1.to(cell.dtype) @ cell # type: ignore
+ dist = torch.linalg.norm(coord_i - coord_j, dim=-1)
+ mask = nbmat1 < N
+ assert dist[mask].max().item() < 1.0 + 1.0e-5
+ assert (shifts1.reshape(-1, 3).sum(0) == 0).all() # type: ignore
+
+
+def test_nbmat_dual_pbc():
+ coord, cell = random_coord_pbc()
+ N = coord.shape[0]
+ maxnb1 = 400
+ maxnb2 = 3000
+ while True:
+ try:
+ nbmat1, nbmat2, shifts1, shifts2 = calc_nbmat(coord, (1.0, 2.0), (maxnb1, maxnb2), cell=cell) # type: ignore
+ break
+ except TooManyNeighborsError:
+ maxnb1 = int(maxnb1 * 1.2)
+ maxnb2 = int(maxnb2 * 1.2)
+
+ coord_p = torch.nn.functional.pad(coord, (0, 0, 0, 1), value=0.0)
+ coord_i = coord_p.unsqueeze(1)
+ coord_j = coord_p[nbmat1] + shifts1.to(cell.dtype) @ cell # type: ignore
+ dist = torch.linalg.norm(coord_i - coord_j, dim=-1)
+ mask = nbmat1 < N
+ assert dist[mask].max().item() < 1.0 + 1.0e-5
+ assert (shifts1.reshape(-1, 3).sum(0) == 0).all() # type: ignore
+
+ coord_j = coord_p[nbmat2] + shifts2.to(cell.dtype) @ cell # type: ignore
+ dist = torch.linalg.norm(coord_i - coord_j, dim=-1)
+ mask = nbmat2 < N # type: ignore
+ assert dist[mask].max().item() < 2.0 + 1.0e-5
+ assert (shifts2.reshape(-1, 3).sum(0) == 0).all() # type: ignore