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✨ PwParser: Add the XML schema for Quantum ESPRESSO v7.4 #1060

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✨ PwParser: Add the XML schema for Quantum ESPRESSO v7.4 #1060

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✨ PwParser: Add the XML schema for Quantum ESPRESSO v7.4
@mbercx
mbercx committed Jan 17, 2025

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commit ed925b1e150240cb2dca2eb8196cc2ffae344cb7
4 changes: 3 additions & 1 deletion README.md
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Original file line number Diff line number Diff line change
@@ -12,7 +12,8 @@ The matrix below assumes the user always install the latest patch release of the

| Plugin | AiiDA | Python | Quantum ESPRESSO |
|-|-|-|-|
| `v4.3 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.3] |
| `v4.8 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.4] |
| `v4.3 < v4.8` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.3] |
| `v4.0 < v4.3` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-quantumespresso.svg)](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.1] |
| `v3.5 < v4.0` | ![Compatibility for v3.5][AiiDA v3.5] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.5.2/) | ![Quantum ESPRESSO compatibility][QE v6-7] |
| `v3.4 < v3.5` | ![Compatibility for v3.4][AiiDA v3.4] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.4.2/) | ![Quantum ESPRESSO compatibility][QE v6] |
@@ -147,3 +148,4 @@ We acknowledge support from:
[QE v6-7]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.0,<=7.0-007ec6.svg?logo=data:image/png;base64,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
[QE v6.6-7.1]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.1-007ec6.svg?logo=data:image/png;base64,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
[QE v6.6-7.3]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.3-007ec6.svg?logo=data:image/png;base64,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
[QE v6.6-7.4]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.4-007ec6.svg?logo=data:image/png;base64,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
1,405 changes: 1,405 additions & 0 deletions src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_241015.xsd
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358 changes: 358 additions & 0 deletions tests/parsers/fixtures/pw/default_xml_241015/aiida.out
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Program PWSCF v.7.4 starts on 17Jan2025 at 14:32:54

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI & OpenMP), running on 1 processor cores
Number of MPI processes: 1
Threads/MPI process: 1

MPI processes distributed on 1 nodes
0 MiB available memory on the printing compute node when the environment starts

Reading input from aiida.in

Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 859 433 139 16889 5985 1067

Using Slab Decomposition



bravais-lattice index = 0
lattice parameter (alat) = 7.2558 a.u.
unit-cell volume = 270.1072 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 8.0E-10
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)

celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000

crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.000000 0.707107 0.707107 )
a(2) = ( 0.707107 0.000000 0.707107 )
a(3) = ( 0.707107 0.707107 0.000000 )

reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.707107 0.707107 0.707107 )
b(2) = ( 0.707107 -0.707107 0.707107 )
b(3) = ( 0.707107 0.707107 -0.707107 )


PseudoPot. # 1 for Si read from file:
./pseudo/Si.pbesol-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: c4212819de858c94c3a1644338846ac9
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients


atomic species valence mass pseudopotential
Si 4.00 28.08500 Si( 1.00)

48 Sym. Ops., with inversion, found (24 have fractional translation)


s frac. trans.

--- SYMMETRIES REMOVED ---

--- K-POINTS REMOVED ---

--- MEMORY INFO REMOVED ---

Initial potential from superposition of free atoms

starting charge 7.9989, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs

total cpu time spent up to now is 1.1 secs

Self-consistent Calculation

iteration # 1 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 3.7

Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold

Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 6.58E-04, avg # of iterations = 1.7

total cpu time spent up to now is 1.4 secs

WARNING: integrated charge= 8.00000194, expected= 8.00000000

total energy = -22.67515879 Ry
estimated scf accuracy < 0.05693669 Ry

iteration # 2 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 7.12E-04, avg # of iterations = 1.0

total cpu time spent up to now is 1.5 secs

WARNING: integrated charge= 8.00020483, expected= 8.00000000

total energy = -22.67147317 Ry
estimated scf accuracy < 0.01564483 Ry

iteration # 3 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.96E-04, avg # of iterations = 2.5

total cpu time spent up to now is 1.6 secs

WARNING: integrated charge= 8.00279776, expected= 8.00000000

total energy = -22.67108915 Ry
estimated scf accuracy < 0.00024725 Ry

iteration # 4 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 3.09E-06, avg # of iterations = 5.7

total cpu time spent up to now is 1.9 secs

WARNING: integrated charge= 8.00265881, expected= 8.00000000

total energy = -22.67149984 Ry
estimated scf accuracy < 0.00000843 Ry

iteration # 5 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 1.05E-07, avg # of iterations = 2.1

total cpu time spent up to now is 2.0 secs

WARNING: integrated charge= 8.00245934, expected= 8.00000000

total energy = -22.67144823 Ry
estimated scf accuracy < 0.00000026 Ry

iteration # 6 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 3.28E-09, avg # of iterations = 2.3

total cpu time spent up to now is 2.2 secs

WARNING: integrated charge= 8.00248010, expected= 8.00000000

total energy = -22.67145399 Ry
estimated scf accuracy < 0.00000004 Ry

iteration # 7 ecut= 30.00 Ry beta= 0.40
Davidson diagonalization with overlap

---- Real-time Memory Report at c_bands before calling an iterative solver
0 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
0 MiB available memory on the node where the printing process lives
------------------
ethr = 5.33E-10, avg # of iterations = 1.7

total cpu time spent up to now is 2.3 secs

End of self-consistent calculation

--- OCCUPATIONS REMOVED ---

the Fermi energy is 6.4656 ev

WARNING: integrated charge= 8.00248798, expected= 8.00000000

! total energy = -22.67145894 Ry
estimated scf accuracy < 7.0E-10 Ry
smearing contrib. (-TS) = 0.00002426 Ry
internal energy E=F+TS = -22.67148320 Ry

The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 5.18285537 Ry
hartree contribution = 1.08999898 Ry
xc contribution = -12.14539380 Ry
ewald contribution = -16.79894374 Ry

convergence has been achieved in 7 iterations

Forces acting on atoms (cartesian axes, Ry/au):

atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
The non-local contrib. to forces
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
The ionic contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The local contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000

Total force = 0.000000 Total SCF correction = 0.000000


Computing stress (Cartesian axis) and pressure

total stress (Ry/bohr**3) (kbar) P= 4.62
0.00003138 0.00000000 0.00000000 4.62 0.00 0.00
0.00000000 0.00003138 0.00000000 0.00 4.62 0.00
0.00000000 0.00000000 0.00003138 0.00 0.00 4.62

kinetic stress (kbar) 2214.77 -0.00 0.00
-0.00 2214.77 -0.00
0.00 -0.00 2214.77

local stress (kbar) 38.89 0.00 0.00
0.00 38.89 0.00
0.00 0.00 38.89

nonloc. stress (kbar) 1625.73 0.00 0.00
-0.00 1625.73 -0.00
-0.00 -0.00 1625.73

hartree stress (kbar) 197.88 0.00 -0.00
0.00 197.88 -0.00
-0.00 -0.00 197.88

exc-cor stress (kbar) 2909.74 0.00 -0.00
0.00 2909.74 -0.00
-0.00 -0.00 2909.74

corecor stress (kbar) -3932.72 -0.00 0.00
-0.00 -3932.72 -0.00
0.00 -0.00 -3932.72

ewald stress (kbar) -3049.67 -0.00 -0.00
-0.00 -3049.67 -0.00
-0.00 -0.00 -3049.67

hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00

DFT-D stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00

XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00

dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00

TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00

MDB stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00

3D-RISM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00


Writing all to output data dir ./out/aiida.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions

--- TIMINGS REMOVED ---

PWSCF : 2.62s CPU 2.72s WALL


This run was terminated on: 14:32:57 17Jan2025

=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
1,315 changes: 1,315 additions & 0 deletions tests/parsers/fixtures/pw/default_xml_241015/data-file-schema.xml
View file

Large diffs are not rendered by default.

1 change: 1 addition & 0 deletions tests/parsers/test_pw.py
View file
Original file line number Diff line number Diff line change
@@ -107,6 +107,7 @@ def test_pw_default_no_xml(
'220603',
'230310',
'240411',
'241015',
]
)
def test_pw_default_xml(
266 changes: 266 additions & 0 deletions tests/parsers/test_pw/test_pw_default_xml_241015_.yml
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,266 @@
output_band:
array|bands:
- 10
- 8
array|kpoints:
- 10
- 3
array|occupations:
- 10
- 8
array|weights:
- 10
cell:
- - 2.715
- 2.715
- 0.0
- - 2.715
- 0.0
- 2.715
- - 0.0
- 2.715
- 2.715
label_numbers: []
labels: []
pbc1: true
pbc2: true
pbc3: true
units: eV
output_parameters:
beta_real_space: false
charge_density: ./charge-density.dat
constraint_mag: 0
convergence_info:
scf_conv:
convergence_achieved: true
n_scf_steps: 7
scf_error: 3.481122522281673e-10
creator_name: pwscf
creator_version: '7.4'
degauss: 0.136056917253
dft_exchange_correlation: PBESOL
do_magnetization: false
do_not_use_time_reversal: false
energy: -308.4608813004367
energy_accuracy: 9.52398420771e-09
energy_accuracy_units: eV
energy_ewald: -228.56124983709822
energy_ewald_units: eV
energy_hartree: 14.830190102771441
energy_hartree_units: eV
energy_one_electron: 70.51633242103567
energy_one_electron_units: eV
energy_smearing: 0.000330074081255778
energy_smearing_units: eV
energy_threshold: 5.33e-10
energy_units: eV
energy_xc: -165.24648392516994
energy_xc_units: eV
fermi_energy: 6.4656
fermi_energy_units: eV
fft_grid:
- 36
- 36
- 36
forces_units: ev / angstrom
format_name: QEXSD
format_version: 24.10.15
has_dipole_correction: false
has_electric_field: false
init_wall_time_seconds: 1.1
inversion_symmetry: true
lattice_symmetries: []
lda_plus_u_calculation: false
lkpoint_dir: false
lsda: false
magnetization_angle1:
- 0.0
magnetization_angle2:
- 0.0
monkhorst_pack_grid:
- 5
- 5
- 5
monkhorst_pack_offset:
- 0
- 0
- 0
no_time_rev_operations: false
non_colinear_calculation: false
number_of_atomic_wfc: 8
number_of_atoms: 2
number_of_bands: 8
number_of_bravais_symmetries: 48
number_of_electrons: 8.0
number_of_k_points: 10
number_of_species: 1
number_of_spin_components: 1
number_of_symmetries: 48
occupations: smearing
q_real_space: false
rho_cutoff: 3265.366014072
rho_cutoff_units: eV
scf_iterations: 7
smearing_type: mv
smooth_fft_grid:
- 32
- 32
- 32
spin_orbit_calculation: false
spin_orbit_domag: false
starting_magnetization:
- 0.0
stress_units: GPascal
symmetries:
- symmetry_number: 0
t_rev: '0'
- symmetry_number: 1
t_rev: '0'
- symmetry_number: 2
t_rev: '0'
- symmetry_number: 3
t_rev: '0'
- symmetry_number: 4
t_rev: '0'
- symmetry_number: 5
t_rev: '0'
- symmetry_number: 6
t_rev: '0'
- symmetry_number: 7
t_rev: '0'
- symmetry_number: 8
t_rev: '0'
- symmetry_number: 9
t_rev: '0'
- symmetry_number: 10
t_rev: '0'
- symmetry_number: 11
t_rev: '0'
- symmetry_number: 12
t_rev: '0'
- symmetry_number: 13
t_rev: '0'
- symmetry_number: 14
t_rev: '0'
- symmetry_number: 15
t_rev: '0'
- symmetry_number: 16
t_rev: '0'
- symmetry_number: 17
t_rev: '0'
- symmetry_number: 18
t_rev: '0'
- symmetry_number: 19
t_rev: '0'
- symmetry_number: 20
t_rev: '0'
- symmetry_number: 21
t_rev: '0'
- symmetry_number: 22
t_rev: '0'
- symmetry_number: 23
t_rev: '0'
- symmetry_number: 32
t_rev: '0'
- symmetry_number: 33
t_rev: '0'
- symmetry_number: 34
t_rev: '0'
- symmetry_number: 35
t_rev: '0'
- symmetry_number: 36
t_rev: '0'
- symmetry_number: 37
t_rev: '0'
- symmetry_number: 38
t_rev: '0'
- symmetry_number: 39
t_rev: '0'
- symmetry_number: 40
t_rev: '0'
- symmetry_number: 41
t_rev: '0'
- symmetry_number: 42
t_rev: '0'
- symmetry_number: 43
t_rev: '0'
- symmetry_number: 44
t_rev: '0'
- symmetry_number: 45
t_rev: '0'
- symmetry_number: 46
t_rev: '0'
- symmetry_number: 47
t_rev: '0'
- symmetry_number: 48
t_rev: '0'
- symmetry_number: 49
t_rev: '0'
- symmetry_number: 50
t_rev: '0'
- symmetry_number: 51
t_rev: '0'
- symmetry_number: 52
t_rev: '0'
- symmetry_number: 53
t_rev: '0'
- symmetry_number: 54
t_rev: '0'
- symmetry_number: 55
t_rev: '0'
symmetries_units: crystal
time_reversal_flag: true
total_force: 0.0
total_force_units: ev / angstrom
total_number_of_scf_iterations: 7
volume: 40.02575122514992
wall_time: ' 2.72s '
wall_time_seconds: 2.72
wfc_cutoff: 408.170751759
wfc_cutoff_units: eV
output_trajectory:
array|cells:
- 1
- 3
- 3
array|energy:
- 1
array|energy_accuracy:
- 1
array|energy_ewald:
- 1
array|energy_hartree:
- 1
array|energy_one_electron:
- 1
array|energy_smearing:
- 1
array|energy_threshold:
- 1
array|energy_xc:
- 1
array|fermi_energy:
- 1
array|forces:
- 1
- 2
- 3
array|positions:
- 1
- 2
- 3
array|scf_accuracy:
- 7
array|scf_iterations:
- 1
array|steps:
- 1
array|stress:
- 1
- 3
- 3
array|total_force:
- 1
symbols:
- Si
- Si

Unchanged files with check annotations Beta

View file
src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py
hubbard_structure = HubbardStructureData.from_structure(structure)
if is_intersite_hubbard(orig_structure.hubbard):
raise NotImplementedError('Intersite Hubbard parameters are not yet supported.')

Check failure on line 49 in src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

GitHub Actions / tests (3.8) 

Intersite Hubbard parameters are not yet supported.

Check failure on line 49 in src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

GitHub Actions / tests (3.9) 

Intersite Hubbard parameters are not yet supported.

Check failure on line 49 in src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

GitHub Actions / tests (3.10) 

Intersite Hubbard parameters are not yet supported.

Check failure on line 49 in src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

GitHub Actions / tests (3.11) 

Intersite Hubbard parameters are not yet supported.
for parameter in orig_structure.hubbard.parameters:
hubbard_structure.initialize_onsites_hubbard(