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Update pytest regression file to more compact test files
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mbercx committed Sep 27, 2024
1 parent 896e091 commit 2987c8b
Showing 1 changed file with 40 additions and 46 deletions.
86 changes: 40 additions & 46 deletions tests/parsers/test_pw/test_pw_default_xml_240411_.yml
Original file line number Diff line number Diff line change
@@ -1,15 +1,15 @@
output_band:
array|bands:
- 288
- 13
- 8
array|kpoints:
- 288
- 13
- 3
array|occupations:
- 288
- 13
- 8
array|weights:
- 288
- 13
cell:
- - 2.715
- 2.715
Expand All @@ -33,38 +33,34 @@ output_parameters:
convergence_info:
opt_conv:
convergence_achieved: true
grad_norm: 1.442619088892511e-07
n_opt_steps: 3
grad_norm: 3.231667310330838e-07
n_opt_steps: 2
scf_conv:
convergence_achieved: true
n_scf_steps: 9
scf_error: 1.165124013036786e-12
scf_error: 4.077374347958867e-13
creator_name: pwscf
creator_version: 7.3.1
degauss: 0.136056917253
dft_exchange_correlation: PBESOL
do_magnetization: false
do_not_use_time_reversal: false
energy: -308.5446183465016
energy_accuracy: 3.129309096819e-11
energy: -308.34298852586466
energy_accuracy: 1.1156667214746e-11
energy_accuracy_units: eV
energy_ewald: -228.4339075014522
energy_ewald: -227.91470151586452
energy_ewald_units: eV
energy_hartree: 14.702660960978024
energy_hartree: 15.114997095258722
energy_hartree_units: eV
energy_one_electron: 70.3151801601783
energy_one_electron: 69.62646194984048
energy_one_electron_units: eV
energy_smearing: 1.768739924289e-05
energy_smearing: 0.000100001834180955
energy_smearing_units: eV
energy_threshold: 1.87e-12
energy_threshold: 3.22e-13
energy_units: eV
energy_xc: -165.12856978966187
energy_xc: -165.16984592087658
energy_xc_units: eV
estimated_ram_per_process: 11.71
estimated_ram_per_process_units: MB
estimated_ram_total: 132.32
estimated_ram_total_units: MB
fermi_energy: 6.4493
fermi_energy: 6.4826
fermi_energy_units: eV
fft_grid:
- 36
Expand All @@ -86,22 +82,22 @@ output_parameters:
magnetization_angle2:
- 0.0
monkhorst_pack_grid:
- 14
- 14
- 14
- 4
- 4
- 4
monkhorst_pack_offset:
- 0
- 0
- 0
no_time_rev_operations: false
non_colinear_calculation: false
number_ionic_steps: 3
number_ionic_steps: 2
number_of_atomic_wfc: 8
number_of_atoms: 2
number_of_bands: 8
number_of_bravais_symmetries: 12
number_of_electrons: 8.0
number_of_k_points: 288
number_of_k_points: 13
number_of_species: 1
number_of_spin_components: 1
number_of_symmetries: 12
Expand Down Expand Up @@ -149,57 +145,55 @@ output_parameters:
time_reversal_flag: true
total_force: 0.0
total_force_units: ev / angstrom
total_number_of_scf_iterations: 31
volume: 40.09272658754534
wall_time: ' 18.05s '
wall_time_seconds: 18.05
total_number_of_scf_iterations: 28
volume: 40.36735351405804
wfc_cutoff: 408.170751759
wfc_cutoff_units: eV
output_trajectory:
array|atomic_species_name:
- 2
array|cells:
- 4
- 3
- 3
- 3
array|energy:
- 5
- 4
array|energy_accuracy:
- 5
- 4
array|energy_ewald:
- 5
- 4
array|energy_hartree:
- 5
- 4
array|energy_one_electron:
- 5
- 4
array|energy_smearing:
- 5
- 4
array|energy_threshold:
- 5
- 4
array|energy_xc:
- 5
- 4
array|fermi_energy:
- 5
- 4
array|forces:
- 5
- 4
- 2
- 3
array|positions:
- 4
- 3
- 2
- 3
array|scf_accuracy:
- 31
- 28
array|scf_iterations:
- 5
array|steps:
- 4
array|steps:
- 3
array|stress:
- 5
- 4
- 3
- 3
array|total_force:
- 5
- 4
symbols:
- Si
- Si

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