ACWF-verification-data-and-scripts.zip
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ACWF-verification-data-and-scripts
.DS_Store
8.2 kB
README-data-reuse.txt
2.7 kB
README.txt
101 Bytes
VASP-pseudopotential-information
README.txt
3.6 kB
potential_information_vasp.yaml
17.3 kB
acwf-verification-scripts
.DS_Store
6.1 kB
.gitignore
1.8 kB
0-preliminary-do-not-run
create_central_volume_table.py
2.8 kB
oxides
1-create-aiida-archive-from-cifs.py
2.5 kB
2-get-uuids-csv.py
474 Bytes
3-export_structure_group.sh
350 Bytes
README.md
890 Bytes
cifs-oxides-verification-PBE-v1
convert_to_xsf.py
519 Bytes
old-sets
upload-test-structure.py
1.4 kB
verification-PBE-v1_alat_and_vol.json
97.8 kB
xsfs-oxides-verification-PBE-v1
unaries
1-create_unaries_structures_group.py
5.0 kB
2-get-uuids-csv.py
499 Bytes
3-export_structure_group.sh
166 Bytes
lattice_parameters_unaries-verification-PBE-v1.json
11.2 kB
old-sets
1-create_unaries_structures_group-set1.py
4.8 kB
README.txt
104 Bytes
assess-need-of-set3-from-set2.py
3.4 kB
get-set2-from-set1.py
2.6 kB
lattice_parameters_unaries_set1-WIEN2K.json
6.9 kB
lattice_parameters_unaries_set2.json
11.2 kB
results-unaries-set1-fleur_testPrecise_19-k_0.1.json
510.6 kB
xsfs-unaries-set1
xsfs-unaries-verification-PBE-v1
Ac-BCC.xsf
257 Bytes
Ac-Diamond.xsf
321 Bytes
Ac-FCC.xsf
254 Bytes
Ac-SC.xsf
254 Bytes
Ag-BCC.xsf
257 Bytes
Ag-Diamond.xsf
321 Bytes
Ag-FCC.xsf
254 Bytes
Ag-SC.xsf
254 Bytes
Al-BCC.xsf
257 Bytes
Al-Diamond.xsf
321 Bytes
Al-FCC.xsf
254 Bytes
Al-SC.xsf
254 Bytes
Am-BCC.xsf
257 Bytes
Am-Diamond.xsf
321 Bytes
Am-FCC.xsf
254 Bytes
Am-SC.xsf
254 Bytes
Ar-BCC.xsf
257 Bytes
Ar-Diamond.xsf
321 Bytes
Ar-FCC.xsf
254 Bytes
Ar-SC.xsf
254 Bytes
As-BCC.xsf
257 Bytes
As-Diamond.xsf
321 Bytes
As-FCC.xsf
254 Bytes
As-SC.xsf
254 Bytes
At-BCC.xsf
257 Bytes
At-Diamond.xsf
321 Bytes
At-SC.xsf
254 Bytes
Au-Diamond.xsf
321 Bytes
Au-FCC.xsf
254 Bytes
Au-SC.xsf
254 Bytes
B-BCC.xsf
257 Bytes
B-Diamond.xsf
321 Bytes
B-FCC.xsf
254 Bytes
B-SC.xsf
254 Bytes
Ba-BCC.xsf
257 Bytes
Ba-Diamond.xsf
321 Bytes
Ba-FCC.xsf
254 Bytes
Ba-SC.xsf
254 Bytes
Be-BCC.xsf
257 Bytes
Be-Diamond.xsf
321 Bytes
Be-FCC.xsf
254 Bytes
Be-SC.xsf
254 Bytes
Bi-BCC.xsf
257 Bytes
Bi-Diamond.xsf
321 Bytes
Bi-FCC.xsf
254 Bytes
Bi-SC.xsf
254 Bytes
Br-BCC.xsf
257 Bytes
Br-Diamond.xsf
321 Bytes
Br-FCC.xsf
254 Bytes
Br-SC.xsf
254 Bytes
C-BCC.xsf
257 Bytes
C-Diamond.xsf
321 Bytes
C-FCC.xsf
254 Bytes
Ca-BCC.xsf
257 Bytes
Ca-Diamond.xsf
321 Bytes
Ca-FCC.xsf
254 Bytes
Ca-SC.xsf
254 Bytes
Cd-BCC.xsf
257 Bytes
Cd-Diamond.xsf
321 Bytes
Cd-FCC.xsf
254 Bytes
Cd-SC.xsf
254 Bytes
Ce-BCC.xsf
257 Bytes
Ce-Diamond.xsf
321 Bytes
Ce-FCC.xsf
254 Bytes
Ce-SC.xsf
254 Bytes
Cl-BCC.xsf
257 Bytes
Cl-Diamond.xsf
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Cl-FCC.xsf
254 Bytes
Cl-SC.xsf
254 Bytes
Cm-BCC.xsf
257 Bytes
Cm-Diamond.xsf
321 Bytes
Cm-FCC.xsf
254 Bytes
Cm-SC.xsf
254 Bytes
Co-FCC.xsf
254 Bytes
Co-SC.xsf
254 Bytes
Cr-BCC.xsf
257 Bytes
Cr-Diamond.xsf
321 Bytes
Cr-FCC.xsf
254 Bytes
Cr-SC.xsf
254 Bytes
Cs-BCC.xsf
257 Bytes
Cs-Diamond.xsf
321 Bytes
Cs-FCC.xsf
254 Bytes
Cs-SC.xsf
254 Bytes
Cu-BCC.xsf
257 Bytes
Cu-Diamond.xsf
321 Bytes
Cu-FCC.xsf
254 Bytes
Cu-SC.xsf
254 Bytes
Dy-BCC.xsf
257 Bytes
Dy-Diamond.xsf
321 Bytes
Dy-SC.xsf
254 Bytes
Er-BCC.xsf
257 Bytes
Er-Diamond.xsf
321 Bytes
Er-FCC.xsf
254 Bytes
Er-SC.xsf
254 Bytes
Eu-BCC.xsf
257 Bytes
Eu-Diamond.xsf
321 Bytes
Eu-FCC.xsf
254 Bytes
Eu-SC.xsf
254 Bytes
F-BCC.xsf
257 Bytes
F-FCC.xsf
254 Bytes
F-SC.xsf
254 Bytes
Fe-BCC.xsf
257 Bytes
Fe-Diamond.xsf
321 Bytes
Fe-FCC.xsf
254 Bytes
Fe-SC.xsf
254 Bytes
Fr-BCC.xsf
257 Bytes
Fr-Diamond.xsf
321 Bytes
Fr-FCC.xsf
254 Bytes
Fr-SC.xsf
254 Bytes
Ga-BCC.xsf
257 Bytes
Ga-Diamond.xsf
321 Bytes
Ga-FCC.xsf
254 Bytes
Ga-SC.xsf
254 Bytes
Gd-BCC.xsf
257 Bytes
Gd-Diamond.xsf
321 Bytes
Gd-FCC.xsf
254 Bytes
Gd-SC.xsf
254 Bytes
Ge-BCC.xsf
257 Bytes
Ge-Diamond.xsf
321 Bytes
Ge-FCC.xsf
254 Bytes
H-BCC.xsf
257 Bytes
H-Diamond.xsf
321 Bytes
H-FCC.xsf
254 Bytes
H-SC.xsf
254 Bytes
He-BCC.xsf
257 Bytes
He-Diamond.xsf
321 Bytes
He-FCC.xsf
254 Bytes
He-SC.xsf
254 Bytes
Hf-Diamond.xsf
321 Bytes
Hf-FCC.xsf
254 Bytes
Hg-BCC.xsf
257 Bytes
Hg-Diamond.xsf
321 Bytes
Hg-SC.xsf
254 Bytes
Ho-BCC.xsf
257 Bytes
Ho-Diamond.xsf
321 Bytes
Ho-FCC.xsf
254 Bytes
Ho-SC.xsf
254 Bytes
I-BCC.xsf
257 Bytes
I-Diamond.xsf
321 Bytes
I-FCC.xsf
254 Bytes
I-SC.xsf
254 Bytes
In-BCC.xsf
257 Bytes
In-Diamond.xsf
321 Bytes
In-SC.xsf
254 Bytes
Ir-BCC.xsf
257 Bytes
Ir-Diamond.xsf
321 Bytes
Ir-SC.xsf
254 Bytes
K-BCC.xsf
257 Bytes
K-Diamond.xsf
321 Bytes
K-FCC.xsf
254 Bytes
K-SC.xsf
254 Bytes
Kr-BCC.xsf
257 Bytes
Kr-Diamond.xsf
321 Bytes
Kr-FCC.xsf
254 Bytes
Kr-SC.xsf
254 Bytes
La-BCC.xsf
257 Bytes
La-Diamond.xsf
321 Bytes
La-FCC.xsf
254 Bytes
Li-BCC.xsf
257 Bytes
Li-Diamond.xsf
321 Bytes
Li-FCC.xsf
254 Bytes
Li-SC.xsf
254 Bytes
Lu-BCC.xsf
257 Bytes
Lu-Diamond.xsf
321 Bytes
Lu-FCC.xsf
254 Bytes
Mg-BCC.xsf
257 Bytes
Mg-Diamond.xsf
321 Bytes
Mg-FCC.xsf
254 Bytes
Mg-SC.xsf
254 Bytes
Mn-BCC.xsf
257 Bytes
Mn-FCC.xsf
254 Bytes
Mn-SC.xsf
254 Bytes
Mo-BCC.xsf
257 Bytes
Mo-Diamond.xsf
321 Bytes
Mo-FCC.xsf
254 Bytes
N-Diamond.xsf
321 Bytes
N-FCC.xsf
254 Bytes
N-SC.xsf
254 Bytes
Na-BCC.xsf
257 Bytes
Na-Diamond.xsf
321 Bytes
Na-FCC.xsf
254 Bytes
Na-SC.xsf
254 Bytes
Nb-BCC.xsf
257 Bytes
Nb-Diamond.xsf
321 Bytes
Nb-FCC.xsf
254 Bytes
Nb-SC.xsf
254 Bytes
Nd-Diamond.xsf
321 Bytes
Nd-FCC.xsf
254 Bytes
Nd-SC.xsf
254 Bytes
Ne-BCC.xsf
257 Bytes
Ne-Diamond.xsf
321 Bytes
Ni-BCC.xsf
257 Bytes
Ni-Diamond.xsf
321 Bytes
Ni-FCC.xsf
254 Bytes
Np-BCC.xsf
257 Bytes
Np-Diamond.xsf
321 Bytes
Np-SC.xsf
254 Bytes
O-BCC.xsf
257 Bytes
O-Diamond.xsf
321 Bytes
Os-BCC.xsf
257 Bytes
Os-Diamond.xsf
321 Bytes
Os-FCC.xsf
254 Bytes
P-BCC.xsf
257 Bytes
P-FCC.xsf
254 Bytes
P-SC.xsf
254 Bytes
Pa-BCC.xsf
257 Bytes
Pa-Diamond.xsf
321 Bytes
Pa-FCC.xsf
254 Bytes
Pa-SC.xsf
254 Bytes
Pb-BCC.xsf
257 Bytes
Pb-Diamond.xsf
321 Bytes
Pb-FCC.xsf
254 Bytes
Pb-SC.xsf
254 Bytes
Pd-BCC.xsf
257 Bytes
Pd-Diamond.xsf
321 Bytes
Pd-SC.xsf
254 Bytes
Pm-BCC.xsf
257 Bytes
Pm-Diamond.xsf
321 Bytes
Pm-FCC.xsf
254 Bytes
Pm-SC.xsf
254 Bytes
Po-BCC.xsf
257 Bytes
Po-Diamond.xsf
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254 Bytes
Po-SC.xsf
254 Bytes
Pr-BCC.xsf
257 Bytes
Pr-Diamond.xsf
321 Bytes
Pr-FCC.xsf
254 Bytes
Pr-SC.xsf
254 Bytes
Pt-BCC.xsf
257 Bytes
Pt-Diamond.xsf
321 Bytes
Pt-FCC.xsf
254 Bytes
Pt-SC.xsf
254 Bytes
Pu-BCC.xsf
257 Bytes
Pu-Diamond.xsf
321 Bytes
Pu-FCC.xsf
254 Bytes
Ra-BCC.xsf
257 Bytes
Ra-Diamond.xsf
321 Bytes
Ra-FCC.xsf
254 Bytes
Ra-SC.xsf
254 Bytes
Rb-BCC.xsf
257 Bytes
Rb-Diamond.xsf
321 Bytes
Rb-SC.xsf
254 Bytes
Re-BCC.xsf
257 Bytes
Re-Diamond.xsf
321 Bytes
Re-FCC.xsf
254 Bytes
Rh-BCC.xsf
257 Bytes
Rh-Diamond.xsf
321 Bytes
Rh-FCC.xsf
254 Bytes
Rh-SC.xsf
254 Bytes
Rn-BCC.xsf
257 Bytes
Rn-Diamond.xsf
321 Bytes
Rn-FCC.xsf
254 Bytes
Rn-SC.xsf
254 Bytes
Ru-BCC.xsf
257 Bytes
Ru-Diamond.xsf
321 Bytes
Ru-FCC.xsf
254 Bytes
Ru-SC.xsf
254 Bytes
S-BCC.xsf
257 Bytes
S-Diamond.xsf
321 Bytes
S-FCC.xsf
254 Bytes
S-SC.xsf
254 Bytes
Sb-BCC.xsf
257 Bytes
Sb-Diamond.xsf
321 Bytes
Sb-FCC.xsf
254 Bytes
Sb-SC.xsf
254 Bytes
Sc-BCC.xsf
257 Bytes
Sc-Diamond.xsf
321 Bytes
Sc-FCC.xsf
254 Bytes
Sc-SC.xsf
254 Bytes
Se-BCC.xsf
257 Bytes
Se-Diamond.xsf
321 Bytes
Se-FCC.xsf
254 Bytes
Se-SC.xsf
254 Bytes
Si-BCC.xsf
257 Bytes
Si-Diamond.xsf
321 Bytes
Si-FCC.xsf
254 Bytes
Si-SC.xsf
254 Bytes
Sm-BCC.xsf
257 Bytes
Sm-Diamond.xsf
321 Bytes
Sm-FCC.xsf
254 Bytes
Sm-SC.xsf
254 Bytes
Sn-BCC.xsf
257 Bytes
Sn-Diamond.xsf
321 Bytes
Sn-FCC.xsf
254 Bytes
Sn-SC.xsf
254 Bytes
Sr-BCC.xsf
257 Bytes
Sr-Diamond.xsf
321 Bytes
Sr-FCC.xsf
254 Bytes
Sr-SC.xsf
254 Bytes
Ta-BCC.xsf
257 Bytes
Ta-Diamond.xsf
321 Bytes
Ta-FCC.xsf
254 Bytes
Ta-SC.xsf
254 Bytes
Tb-BCC.xsf
257 Bytes
Tb-FCC.xsf
254 Bytes
Tb-SC.xsf
254 Bytes
Tc-BCC.xsf
257 Bytes
Tc-Diamond.xsf
321 Bytes
Tc-FCC.xsf
254 Bytes
Tc-SC.xsf
254 Bytes
Te-BCC.xsf
257 Bytes
Te-Diamond.xsf
321 Bytes
Te-FCC.xsf
254 Bytes
Te-SC.xsf
254 Bytes
Th-Diamond.xsf
321 Bytes
Th-FCC.xsf
254 Bytes
Th-SC.xsf
254 Bytes
Ti-BCC.xsf
257 Bytes
Ti-Diamond.xsf
321 Bytes
Ti-SC.xsf
254 Bytes
Tl-BCC.xsf
257 Bytes
Tl-Diamond.xsf
321 Bytes
Tl-FCC.xsf
254 Bytes
Tl-SC.xsf
254 Bytes
Tm-BCC.xsf
257 Bytes
Tm-Diamond.xsf
321 Bytes
Tm-FCC.xsf
254 Bytes
Tm-SC.xsf
254 Bytes
U-BCC.xsf
257 Bytes
U-Diamond.xsf
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U-FCC.xsf
254 Bytes
U-SC.xsf
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V-BCC.xsf
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V-Diamond.xsf
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V-FCC.xsf
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V-SC.xsf
254 Bytes
W-BCC.xsf
257 Bytes
W-Diamond.xsf
321 Bytes
W-FCC.xsf
254 Bytes
Xe-BCC.xsf
257 Bytes
Xe-Diamond.xsf
321 Bytes
Xe-FCC.xsf
254 Bytes
Xe-SC.xsf
254 Bytes
Y-BCC.xsf
257 Bytes
Y-FCC.xsf
254 Bytes
Y-SC.xsf
254 Bytes
Yb-BCC.xsf
257 Bytes
Yb-Diamond.xsf
321 Bytes
Yb-SC.xsf
254 Bytes
Zn-BCC.xsf
257 Bytes
Zn-Diamond.xsf
321 Bytes
Zn-FCC.xsf
254 Bytes
Zn-SC.xsf
254 Bytes
Zr-BCC.xsf
257 Bytes
Zr-Diamond.xsf
321 Bytes
Zr-FCC.xsf
254 Bytes
Zr-SC.xsf
254 Bytes
1-preliminary
README.md
2.5 kB
acwf-verification_oxides-verification-PBE-v1_structures.aiida
323.0 kB
acwf-verification_unaries-verification-PBE-v1_structures.aiida
198.3 kB
create_starting_subgroup.py
3.2 kB
old-sets
commonwf-oxides_set1_structures.aiida
343.4 kB
commonwf-oxides_set2_structures.aiida
315.0 kB
commonwf-oxides_unaries-set1_structures.aiida
195.1 kB
set1_structures_uuids.csv
25.1 kB
set2_structures_uuids.csv
25.1 kB
unaries-set1_structures_uuids.csv
17.9 kB
oxides-verification-PBE-v1_structures_uuids.csv
25.4 kB
unaries-verification-PBE-v1_structures_uuids.csv
17.9 kB
2-submit
README.md
3.7 kB
first-tests
launch_example_one_calc_only_template.py
5.2 kB
launch_calculations_gpaw.py
4.1 kB
launch_calculations_qe.py
4.5 kB
utils
get_ecuts_table_qe.py
2.3 kB
3-analyze
README.md
7.3 kB
collate-plots
create_latex_file-TS.py
4.2 kB
create_latex_file.py
4.1 kB
tex-template
eos_utils
__init__.py
0 Bytes
eosfit_31_adapted.py
3.2 kB
get_errors.py
2.6 kB
get_results.py
13.2 kB
outputs
.gitignore
207 Bytes
descr.ipynb
3.0 kB
eos_utils
13 Bytes
generate_histos.py
10.4 kB
generate_plots.py
11.7 kB
quantities_for_comparison.py
11.9 kB
show-plots-GUI-unaries.ipynb
29.8 kB
show-plots-GUI.ipynb
29.8 kB
4-export
README.md
454 Bytes
export_results.sh
633 Bytes
LICENSE
1.1 kB
README.md
2.6 kB
acwf_paper_plots
.DS_Store
8.2 kB
README.md
219 Bytes
__init__.py
51 Bytes
code-data
Ba-sp-v0.4-nofproj.json
105.1 kB
Ba-sp-v0.5.fproj.json
105.2 kB
generate-average-ae
labels.json
5.7 kB
results-oxides-verification-PBE-v1-AE-average.json
118.1 kB
results-oxides-verification-PBE-v1-abinit-JTH-1.1-PBE.json
1.4 MB
results-oxides-verification-PBE-v1-abinit-PseudoDojo-0.4-PBE-SR-standard-psp8.json
1.4 MB
results-oxides-verification-PBE-v1-abinit-PseudoDojo-0.5b1-PBE-SR-standard-psp8.json
1.4 MB
results-oxides-verification-PBE-v1-bigdft.json
220.8 kB
results-oxides-verification-PBE-v1-castep-PseudoDojo-0.4-PBE-SR-standard-upf-trim.json
1.4 MB
results-oxides-verification-PBE-v1-castep-PseudoDojo-0.4-PBE-SR-standard-upf.json
1.4 MB
results-oxides-verification-PBE-v1-castep.json
1.9 MB
results-oxides-verification-PBE-v1-cp2k-sirius-SSSP-1.2-PBE-precision.json
553.2 kB
results-oxides-verification-PBE-v1-cp2k_TZV2P.json
562.6 kB
results-oxides-verification-PBE-v1-fleur.json
758.6 kB
results-oxides-verification-PBE-v1-gpaw.json
512.5 kB
results-oxides-verification-PBE-v1-quantum_espresso-PseudoDojo-0.4-PBE-SR-standard-upf-trim.json
1.4 MB
results-oxides-verification-PBE-v1-quantum_espresso-PseudoDojo-0.4-PBE-SR-standard-upf.json
1.4 MB
results-oxides-verification-PBE-v1-quantum_espresso-SSSP-1.2-PBE-precision.json
1.7 MB
results-oxides-verification-PBE-v1-quantum_espresso-SSSP-1.3-PBE-precision.json
1.9 MB
results-oxides-verification-PBE-v1-siesta.json
1.7 MB
results-oxides-verification-PBE-v1-vasp.json
1.9 MB
results-oxides-verification-PBE-v1-wien2k-dk_0.06.json
758.2 kB
results-unaries-verification-PBE-v1-AE-average.json
80.9 kB
results-unaries-verification-PBE-v1-abinit-JTH-1.1-PBE.json
914.8 kB
results-unaries-verification-PBE-v1-abinit-PseudoDojo-0.4-PBE-SR-standard-psp8.json
927.9 kB
results-unaries-verification-PBE-v1-abinit-PseudoDojo-0.5b1-PBE-SR-standard-psp8.json
927.8 kB
results-unaries-verification-PBE-v1-bigdft.json
222.0 kB
results-unaries-verification-PBE-v1-castep-PseudoDojo-0.4-PBE-SR-standard-upf-trim.json
957.5 kB
results-unaries-verification-PBE-v1-castep-PseudoDojo-0.4-PBE-SR-standard-upf.json
958.0 kB
results-unaries-verification-PBE-v1-castep.json
1.3 MB
results-unaries-verification-PBE-v1-cp2k-sirius-SSSP-1.2-PBE-precision.json
372.7 kB
results-unaries-verification-PBE-v1-cp2k_TZV2P.json
379.0 kB
results-unaries-verification-PBE-v1-fleur.json
511.1 kB
results-unaries-verification-PBE-v1-gpaw.json
343.9 kB
results-unaries-verification-PBE-v1-quantum_espresso-PseudoDojo-0.4-PBE-SR-standard-upf-trim.json
960.0 kB
results-unaries-verification-PBE-v1-quantum_espresso-PseudoDojo-0.4-PBE-SR-standard-upf.json
959.9 kB
results-unaries-verification-PBE-v1-quantum_espresso-SSSP-1.2-PBE-precision.json
1.1 MB
results-unaries-verification-PBE-v1-quantum_espresso-SSSP-1.3-PBE-precision.json
1.3 MB
results-unaries-verification-PBE-v1-recPOTs-800ENCUTs.json
1.2 MB
results-unaries-verification-PBE-v1-recPOTs-defaultENCUTs.json
1.3 MB
results-unaries-verification-PBE-v1-siesta.json
1.1 MB
results-unaries-verification-PBE-v1-vasp.json
1.3 MB
results-unaries-verification-PBE-v1-wien2k-dk_0.06.json
511.0 kB
eosfit_31_adapted.py
2.1 kB
plots
common
main
supplementary
quantities_for_comparison.py
12.2 kB
tables
ae_parameters
central_volume
compare_with_unaries_science_2016
pyproject.toml
1.2 kB
all-electron-setups
all-electron-data.md
4.2 kB
setup-oxides-verification-PBE-v1-fleur.json
1.1 MB
setup-oxides-verification-PBE-v1-wien2k.json
535.1 kB
setup-unaries-verification-PBE-v1-fleur.json
511.0 kB
setup-unaries-verification-PBE-v1-wien2k.json
260.6 kB
reference-dataset
results-oxides-verification-PBE-v1-AE-average.json
118.1 kB
results-unaries-verification-PBE-v1-AE-average.json
80.9 kB
__MACOSX
._ACWF-verification-data-and-scripts
310 Bytes
ACWF-verification-data-and-scripts
._.DS_Store
120 Bytes
._README-data-reuse.txt
573 Bytes
._README.txt
507 Bytes
._VASP-pseudopotential-information
210 Bytes
._acwf-verification-scripts
360 Bytes
._all-electron-setups
210 Bytes
._reference-dataset
209 Bytes
VASP-pseudopotential-information
._README.txt
266 Bytes
._potential_information_vasp.yaml
210 Bytes
acwf-verification-scripts
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120 Bytes
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._0-preliminary-do-not-run
260 Bytes
._1-preliminary
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._3-analyze
260 Bytes
._4-export
260 Bytes
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260 Bytes
._README.md
260 Bytes
._acwf_paper_plots
260 Bytes
._pyproject.toml
260 Bytes
0-preliminary-do-not-run
._create_central_volume_table.py
260 Bytes
._oxides
260 Bytes
._unaries
260 Bytes
oxides
._1-create-aiida-archive-from-cifs.py
259 Bytes
._2-get-uuids-csv.py
260 Bytes
._3-export_structure_group.sh
260 Bytes
._README.md
260 Bytes
._cifs-oxides-verification-PBE-v1
260 Bytes
._convert_to_xsf.py
260 Bytes
._old-sets
260 Bytes
._upload-test-structure.py
260 Bytes
._verification-PBE-v1_alat_and_vol.json
260 Bytes
._xsfs-oxides-verification-PBE-v1
260 Bytes
unaries
._1-create_unaries_structures_group.py
260 Bytes
._2-get-uuids-csv.py
260 Bytes
._3-export_structure_group.sh
260 Bytes
._lattice_parameters_unaries-verification-PBE-v1.json
260 Bytes
._old-sets
260 Bytes
._xsfs-unaries-verification-PBE-v1
260 Bytes
old-sets
._1-create_unaries_structures_group-set1.py
260 Bytes
._README.txt
260 Bytes
._assess-need-of-set3-from-set2.py
260 Bytes
._get-set2-from-set1.py
260 Bytes
._lattice_parameters_unaries_set1-WIEN2K.json
260 Bytes
._lattice_parameters_unaries_set2.json
260 Bytes
._results-unaries-set1-fleur_testPrecise_19-k_0.1.json
260 Bytes
._xsfs-unaries-set1
260 Bytes
xsfs-unaries-verification-PBE-v1
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1-preliminary
._README.md
260 Bytes
._acwf-verification_oxides-verification-PBE-v1_structures.aiida
260 Bytes
._acwf-verification_unaries-verification-PBE-v1_structures.aiida
260 Bytes
._create_starting_subgroup.py
260 Bytes
._old-sets
260 Bytes
._oxides-verification-PBE-v1_structures_uuids.csv
260 Bytes
._unaries-verification-PBE-v1_structures_uuids.csv
260 Bytes
old-sets
._commonwf-oxides_set1_structures.aiida
260 Bytes
._commonwf-oxides_set2_structures.aiida
260 Bytes
._commonwf-oxides_unaries-set1_structures.aiida
260 Bytes
._set1_structures_uuids.csv
260 Bytes
._set2_structures_uuids.csv
260 Bytes
._unaries-set1_structures_uuids.csv
260 Bytes
2-submit
._README.md
260 Bytes
._first-tests
260 Bytes
._launch_calculations_gpaw.py
260 Bytes
._launch_calculations_qe.py
260 Bytes
._utils
260 Bytes
first-tests
._launch_example_one_calc_only_template.py
259 Bytes
utils
._get_ecuts_table_qe.py
260 Bytes
3-analyze
._README.md
260 Bytes
._collate-plots
260 Bytes
._eos_utils
260 Bytes
._get_errors.py
260 Bytes
._get_results.py
260 Bytes
._outputs
260 Bytes
collate-plots
._create_latex_file-TS.py
260 Bytes
._create_latex_file.py
259 Bytes
._tex-template
260 Bytes
eos_utils
.___init__.py
260 Bytes
._eosfit_31_adapted.py
260 Bytes
outputs
._.gitignore
260 Bytes
._descr.ipynb
260 Bytes
._generate_histos.py
260 Bytes
._generate_plots.py
259 Bytes
._quantities_for_comparison.py
260 Bytes
._show-plots-GUI-unaries.ipynb
260 Bytes
._show-plots-GUI.ipynb
260 Bytes
4-export
._README.md
260 Bytes
._export_results.sh
260 Bytes
acwf_paper_plots
._.DS_Store
120 Bytes
._README.md
260 Bytes
.___init__.py
260 Bytes
._code-data
260 Bytes
._eosfit_31_adapted.py
260 Bytes
._plots
260 Bytes
._quantities_for_comparison.py
260 Bytes
._tables
260 Bytes
code-data
._Ba-sp-v0.4-nofproj.json
260 Bytes
._Ba-sp-v0.5.fproj.json
260 Bytes
._generate-average-ae
260 Bytes
._labels.json
260 Bytes
._results-oxides-verification-PBE-v1-AE-average.json
260 Bytes
._results-oxides-verification-PBE-v1-abinit-JTH-1.1-PBE.json
260 Bytes
._results-oxides-verification-PBE-v1-abinit-PseudoDojo-0.4-PBE-SR-standard-psp8.json
259 Bytes
._results-oxides-verification-PBE-v1-abinit-PseudoDojo-0.5b1-PBE-SR-standard-psp8.json
260 Bytes
._results-oxides-verification-PBE-v1-bigdft.json
260 Bytes
._results-oxides-verification-PBE-v1-castep-PseudoDojo-0.4-PBE-SR-standard-upf-trim.json
260 Bytes
._results-oxides-verification-PBE-v1-castep-PseudoDojo-0.4-PBE-SR-standard-upf.json
260 Bytes
._results-oxides-verification-PBE-v1-castep.json
260 Bytes
._results-oxides-verification-PBE-v1-cp2k-sirius-SSSP-1.2-PBE-precision.json
260 Bytes
._results-oxides-verification-PBE-v1-cp2k_TZV2P.json
260 Bytes
._results-oxides-verification-PBE-v1-fleur.json
260 Bytes
._results-oxides-verification-PBE-v1-gpaw.json
260 Bytes
._results-oxides-verification-PBE-v1-quantum_espresso-PseudoDojo-0.4-PBE-SR-standard-upf-trim.json
260 Bytes
._results-oxides-verification-PBE-v1-quantum_espresso-PseudoDojo-0.4-PBE-SR-standard-upf.json
260 Bytes
._results-oxides-verification-PBE-v1-quantum_espresso-SSSP-1.2-PBE-precision.json
260 Bytes
._results-oxides-verification-PBE-v1-quantum_espresso-SSSP-1.3-PBE-precision.json
260 Bytes
._results-oxides-verification-PBE-v1-siesta.json
260 Bytes
._results-oxides-verification-PBE-v1-vasp.json
260 Bytes
._results-oxides-verification-PBE-v1-wien2k-dk_0.06.json
260 Bytes
._results-unaries-verification-PBE-v1-AE-average.json
260 Bytes
._results-unaries-verification-PBE-v1-abinit-JTH-1.1-PBE.json
260 Bytes
._results-unaries-verification-PBE-v1-abinit-PseudoDojo-0.4-PBE-SR-standard-psp8.json
260 Bytes
._results-unaries-verification-PBE-v1-abinit-PseudoDojo-0.5b1-PBE-SR-standard-psp8.json
260 Bytes
._results-unaries-verification-PBE-v1-bigdft.json
260 Bytes
._results-unaries-verification-PBE-v1-castep-PseudoDojo-0.4-PBE-SR-standard-upf-trim.json
260 Bytes
._results-unaries-verification-PBE-v1-castep-PseudoDojo-0.4-PBE-SR-standard-upf.json
259 Bytes
._results-unaries-verification-PBE-v1-castep.json
260 Bytes
._results-unaries-verification-PBE-v1-cp2k-sirius-SSSP-1.2-PBE-precision.json
260 Bytes
._results-unaries-verification-PBE-v1-cp2k_TZV2P.json
260 Bytes
._results-unaries-verification-PBE-v1-fleur.json
260 Bytes
._results-unaries-verification-PBE-v1-gpaw.json
260 Bytes
._results-unaries-verification-PBE-v1-quantum_espresso-PseudoDojo-0.4-PBE-SR-standard-upf-trim.json
260 Bytes
._results-unaries-verification-PBE-v1-quantum_espresso-PseudoDojo-0.4-PBE-SR-standard-upf.json
260 Bytes
._results-unaries-verification-PBE-v1-quantum_espresso-SSSP-1.2-PBE-precision.json
260 Bytes
._results-unaries-verification-PBE-v1-quantum_espresso-SSSP-1.3-PBE-precision.json
260 Bytes
._results-unaries-verification-PBE-v1-recPOTs-800ENCUTs.json
259 Bytes
._results-unaries-verification-PBE-v1-recPOTs-defaultENCUTs.json
260 Bytes
._results-unaries-verification-PBE-v1-siesta.json
260 Bytes
._results-unaries-verification-PBE-v1-vasp.json
260 Bytes
._results-unaries-verification-PBE-v1-wien2k-dk_0.06.json
260 Bytes
plots
._common
260 Bytes
._main
260 Bytes
._supplementary
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tables
._ae_parameters
260 Bytes
._central_volume
260 Bytes
._compare_with_unaries_science_2016
259 Bytes
all-electron-setups
._all-electron-data.md
266 Bytes
._setup-oxides-verification-PBE-v1-fleur.json
266 Bytes
._setup-oxides-verification-PBE-v1-wien2k.json
210 Bytes
._setup-unaries-verification-PBE-v1-fleur.json
210 Bytes
._setup-unaries-verification-PBE-v1-wien2k.json
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reference-dataset
._results-oxides-verification-PBE-v1-AE-average.json
260 Bytes
._results-unaries-verification-PBE-v1-AE-average.json
316 Bytes