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Merged
naik-aakash merged 2 commits into from
Aug 5, 2026
Merged

pre-commit autoupdate #450

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b073223
pre-commit autoupdate
pre-commit-ci[bot] Aug 3, 2026
04c6e43
apply ruff linit fix
naik-aakash Aug 5, 2026
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6 changes: 3 additions & 3 deletions .pre-commit-config.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ default_language_version:
python: python3
repos:
- repo: https://github.com/astral-sh/ruff-pre-commit
rev: v0.15.20
rev: v0.16.1
hooks:
- id: ruff
args: [--fix]
Expand Down Expand Up @@ -39,7 +39,7 @@ repos:
- id: rst-directive-colons
- id: rst-inline-touching-normal
- repo: https://github.com/pre-commit/mirrors-mypy
rev: v2.1.0
rev: v2.3.0
hooks:
- id: mypy
files: lobsterpy/.*
Expand All @@ -48,7 +48,7 @@ repos:
- types-pkg_resources==0.1.2
- types-paramiko
- repo: https://github.com/codespell-project/codespell
rev: v2.4.2
rev: v2.4.3
hooks:
- id: codespell
stages: [pre-commit, commit-msg]
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194 changes: 125 additions & 69 deletions tests/cohp/test_describe.py
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Original file line number Diff line number Diff line change
Expand Up @@ -176,112 +176,168 @@ def test_text(
):
assert describe_cdf.text == [
"The compound CdF2 has 1 symmetry-independent cation(s) with relevant cation-anion interactions: Cd1.",
"Cd1 has a cubic (CN=8) coordination environment. It has 8 Cd-F (mean ICOHP: -0.62 eV, "
"38.289 percent antibonding interaction below EFermi) bonds.",
(
"Cd1 has a cubic (CN=8) coordination environment. It has 8 Cd-F (mean ICOHP: -0.62 eV, "
"38.289 percent antibonding interaction below EFermi) bonds."
),
]
assert describe_nacl.text == [
"The compound NaCl has 1 symmetry-independent cation(s) with relevant cation-anion interactions: Na1.",
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-Cl (mean ICOHP: -0.57 eV,"
" 1.754 percent antibonding interaction below EFermi) bonds.",
(
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-Cl (mean ICOHP: -0.57 eV,"
" 1.754 percent antibonding interaction below EFermi) bonds."
),
]
assert describe_nasbf6.text == [
"The compound NaSbF6 has 2 symmetry-independent cation(s) with relevant cation-anion interactions: "
"Na1, Sb2.",
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-F (mean ICOHP: -0.61 eV, "
"1.592 percent antibonding interaction below EFermi) bonds.",
"Sb2 has an octahedral (CN=6) coordination environment. It has 6 Sb-F (mean ICOHP: -5.45 eV, "
"0.0 percent antibonding interaction below EFermi) bonds.",
(
"The compound NaSbF6 has 2 symmetry-independent cation(s) with relevant cation-anion interactions: "
"Na1, Sb2."
),
(
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-F (mean ICOHP: -0.61 eV, "
"1.592 percent antibonding interaction below EFermi) bonds."
),
(
"Sb2 has an octahedral (CN=6) coordination environment. It has 6 Sb-F (mean ICOHP: -5.45 eV, "
"0.0 percent antibonding interaction below EFermi) bonds."
),
]
assert describe_nasbf6_anbd.text == [
"The compound NaSbF6 has 2 symmetry-independent cation(s) with relevant cation-anion "
"interactions: Na1, Sb2.",
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-F (mean ICOHP: -0.61 eV, "
"0.0 percent antibonding interaction below EFermi) bonds.",
"Sb2 has an octahedral (CN=6) coordination environment. It has 6 Sb-F (mean ICOHP: -5.45 eV, "
"0.0 percent antibonding interaction below EFermi) bonds.",
(
"The compound NaSbF6 has 2 symmetry-independent cation(s) with relevant cation-anion "
"interactions: Na1, Sb2."
),
(
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-F (mean ICOHP: -0.61 eV, "
"0.0 percent antibonding interaction below EFermi) bonds."
),
(
"Sb2 has an octahedral (CN=6) coordination environment. It has 6 Sb-F (mean ICOHP: -5.45 eV, "
"0.0 percent antibonding interaction below EFermi) bonds."
),
]
assert describe_nacl_nan.text == [
"The compound NaCl has 1 symmetry-independent cation(s) with relevant cation-anion interactions: Na1.",
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-Cl (mean ICOHP: -0.57 eV, "
"0.0 percent antibonding interaction below EFermi) bonds.",
(
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-Cl (mean ICOHP: -0.57 eV, "
"0.0 percent antibonding interaction below EFermi) bonds."
),
]
assert describe_cdf_anbd.text == [
"The compound CdF2 has 1 symmetry-independent cation(s) with relevant cation-anion interactions: Cd1.",
"Cd1 has a cubic (CN=8) coordination environment. It has 8 Cd-F (mean ICOHP: -0.62 eV, "
"100.0 percent antibonding interaction below EFermi) bonds.",
(
"Cd1 has a cubic (CN=8) coordination environment. It has 8 Cd-F (mean ICOHP: -0.62 eV, "
"100.0 percent antibonding interaction below EFermi) bonds."
),
]
assert describe_k3sb.text == [
"The compound K3Sb has 2 symmetry-independent cation(s) with relevant cation-anion interactions: K1, K2.",
"K1 has an octahedral (CN=6) coordination environment. It has 6 K-Sb (mean ICOHP: -0.14 eV, "
"1.163 percent antibonding interaction below EFermi) bonds.",
"K2 has a tetrahedral (CN=4) coordination environment. It has 4 K-Sb (mean ICOHP: -0.36 eV, "
"4.403 percent antibonding interaction below EFermi) bonds.",
(
"K1 has an octahedral (CN=6) coordination environment. It has 6 K-Sb (mean ICOHP: -0.14 eV, "
"1.163 percent antibonding interaction below EFermi) bonds."
),
(
"K2 has a tetrahedral (CN=4) coordination environment. It has 4 K-Sb (mean ICOHP: -0.36 eV, "
"4.403 percent antibonding interaction below EFermi) bonds."
),
]
assert describe_k3sb_all.text == [
"The compound K3Sb has 3 symmetry-independent atoms(s) with relevant bonds: K1, K2, Sb4.",
"K1 has a 14-fold coordination environment. It has 8 K-K (mean ICOHP: -0.37 eV, 17.219 percent "
"antibonding interaction below EFermi), and 6 K-Sb (mean ICOHP: -0.14 eV, 1.163 percent "
"antibonding interaction below EFermi) bonds.",
"K2 has a 14-fold coordination environment. It has 10 K-K (mean ICOHP: -0.22 eV, 17.073 "
"percent antibonding interaction below EFermi), and 4 K-Sb (mean ICOHP: -0.36 eV, 4.403 "
"percent antibonding interaction below EFermi) bonds.",
"Sb4 has a 14-fold coordination environment. It has 14 Sb-K (mean ICOHP: -0.27 eV, 2.771 "
"percent antibonding interaction below EFermi) bonds.",
(
"K1 has a 14-fold coordination environment. It has 8 K-K (mean ICOHP: -0.37 eV, 17.219 percent "
"antibonding interaction below EFermi), and 6 K-Sb (mean ICOHP: -0.14 eV, 1.163 percent "
"antibonding interaction below EFermi) bonds."
),
(
"K2 has a 14-fold coordination environment. It has 10 K-K (mean ICOHP: -0.22 eV, 17.073 "
"percent antibonding interaction below EFermi), and 4 K-Sb (mean ICOHP: -0.36 eV, 4.403 "
"percent antibonding interaction below EFermi) bonds."
),
(
"Sb4 has a 14-fold coordination environment. It has 14 Sb-K (mean ICOHP: -0.27 eV, 2.771 "
"percent antibonding interaction below EFermi) bonds."
),
]
assert describe_csh_all.text == [
"The compound CsH has 1 symmetry-independent atoms(s) with relevant bonds: Cs1.",
"Cs1 has a 18-fold coordination environment. It has 18 Cs-Cs (mean ICOHP: -0.49 eV, 18.741 "
"percent antibonding interaction below EFermi) bonds.",
(
"Cs1 has a 18-fold coordination environment. It has 18 Cs-Cs (mean ICOHP: -0.49 eV, 18.741 "
"percent antibonding interaction below EFermi) bonds."
),
]
assert describe_batio3_orb.text == [
"The compound BaTiO3 has 1 symmetry-independent cation(s) with relevant cation-anion interactions: Ti2.",
"Ti2 has an octahedral (CN=6) coordination environment. It has 6 Ti-O (mean ICOHP: -3.54 eV, "
"0.985 percent antibonding interaction below EFermi) bonds.",
"In the 6 Ti-O bonds, relative to the summed ICOHPs, the maximum bonding contribution is "
"from the Ti(3d)-O(2p) orbital, contributing 88.0 percent, whereas the maximum "
"antibonding contribution is from the Ti(3p)-O(2p) orbital, contributing 37.0 percent.",
(
"Ti2 has an octahedral (CN=6) coordination environment. It has 6 Ti-O (mean ICOHP: -3.54 eV, "
"0.985 percent antibonding interaction below EFermi) bonds."
),
(
"In the 6 Ti-O bonds, relative to the summed ICOHPs, the maximum bonding contribution is "
"from the Ti(3d)-O(2p) orbital, contributing 88.0 percent, whereas the maximum "
"antibonding contribution is from the Ti(3p)-O(2p) orbital, contributing 37.0 percent."
),
]
assert describe_c_orb.text == [
"The compound C has 1 symmetry-independent atoms(s) with relevant bonds: C1.",
"C1 has a tetrahedral (CN=4) coordination environment. "
"It has 4 C-C (mean ICOHP: -9.59 eV, 0.0 percent antibonding interaction below EFermi) bonds.",
"In the 4 C-C bonds, relative to the summed ICOHPs, the maximum bonding contribution is "
"from the C(2p)-C(2p) orbital, contributing 44.0 percent, whereas no significant "
"antibonding contribution is found in this bond.",
(
"C1 has a tetrahedral (CN=4) coordination environment. "
"It has 4 C-C (mean ICOHP: -9.59 eV, 0.0 percent antibonding interaction below EFermi) bonds."
),
(
"In the 4 C-C bonds, relative to the summed ICOHPs, the maximum bonding contribution is "
"from the C(2p)-C(2p) orbital, contributing 44.0 percent, whereas no significant "
"antibonding contribution is found in this bond."
),
]
assert describe_nasbf6_orb.text == [
"The compound NaSbF6 has 3 symmetry-independent atoms(s) with relevant bonds: Na1, Sb2, F3.",
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-F (mean ICOHP: -0.61 eV, 1.592 percent "
"antibonding interaction below EFermi) bonds.",
"In the 6 Na-F bonds, relative to the summed ICOHPs, the maximum bonding contribution is from "
"the Na(3s)-F(2s) orbital, "
"contributing 67.0 percent, whereas the maximum antibonding contribution is from the Na(2p)-F(2s) orbital, "
"contributing 38.0 percent.",
"Sb2 has an octahedral (CN=6) coordination environment. It has 6 Sb-F (mean ICOHP: -5.45 eV, 0.0 percent "
"antibonding interaction below EFermi) bonds.",
"In the 6 Sb-F bonds, relative to the summed ICOHPs, the maximum bonding contribution is from the "
"Sb(5p)-F(2s) orbital, contributing 42.0 percent, whereas "
"no significant antibonding contribution is found in this bond.",
"F3 has a linear (CN=2) coordination environment. It has 1 F-Sb (mean ICOHP: -5.45 eV, 0.0"
" percent antibonding "
"interaction below EFermi), and 1 F-Na (mean ICOHP: -0.61 eV, 1.587 percent antibonding"
" interaction below EFermi) bonds.",
"In the 1 F-Sb bond, relative to the summed ICOHPs, the maximum bonding contribution is from the"
" F(2s)-Sb(5p) orbital, contributing 42.0 percent, whereas no significant antibonding contribution is"
" found in this bond. In the 1 F-Na bond, relative to the summed ICOHPs, the maximum bonding "
"contribution is from the F(2s)-Na(3s) orbital, contributing 68.0 percent,"
" whereas the maximum antibonding contribution is from F(2s)-Na(2p) and F(2p)-Na(2p) orbitals,"
" contributing 36.0 and 36.0 percent, respectively.",
(
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-F (mean ICOHP: -0.61 eV, 1.592 "
"percent antibonding interaction below EFermi) bonds."
),
(
"In the 6 Na-F bonds, relative to the summed ICOHPs, the maximum bonding contribution is from "
"the Na(3s)-F(2s) orbital, "
"contributing 67.0 percent, whereas the maximum antibonding contribution is from the Na(2p)-F(2s) "
"orbital, contributing 38.0 percent."
),
(
"Sb2 has an octahedral (CN=6) coordination environment. It has 6 Sb-F (mean ICOHP: -5.45 eV, 0.0 "
"percent antibonding interaction below EFermi) bonds."
),
(
"In the 6 Sb-F bonds, relative to the summed ICOHPs, the maximum bonding contribution is from the "
"Sb(5p)-F(2s) orbital, contributing 42.0 percent, whereas "
"no significant antibonding contribution is found in this bond."
),
(
"F3 has a linear (CN=2) coordination environment. It has 1 F-Sb (mean ICOHP: -5.45 eV, 0.0"
" percent antibonding "
"interaction below EFermi), and 1 F-Na (mean ICOHP: -0.61 eV, 1.587 percent antibonding"
" interaction below EFermi) bonds."
),
(
"In the 1 F-Sb bond, relative to the summed ICOHPs, the maximum bonding contribution is from the"
" F(2s)-Sb(5p) orbital, contributing 42.0 percent, whereas no significant antibonding contribution is"
" found in this bond. In the 1 F-Na bond, relative to the summed ICOHPs, the maximum bonding "
"contribution is from the F(2s)-Na(3s) orbital, contributing 68.0 percent,"
" whereas the maximum antibonding contribution is from F(2s)-Na(2p) and F(2p)-Na(2p) orbitals,"
" contributing 36.0 and 36.0 percent, respectively."
),
]
assert describe_cdf_comp_range_coop.text == [
"The compound CdF2 has 1 symmetry-independent cation(s) with relevant cation-anion interactions: Cd1.",
"Cd1 has a cubic (CN=8) coordination environment. It has 8 Cd-F (mean ICOOP: 0.01, 40.0 percent "
"antibonding interaction below EFermi) bonds.",
(
"Cd1 has a cubic (CN=8) coordination environment. It has 8 Cd-F (mean ICOOP: 0.01, 40.0 percent "
"antibonding interaction below EFermi) bonds."
),
]
assert describe_nacl_comp_range_cobi.text == [
"The compound NaCl has 1 symmetry-independent cation(s) with relevant cation-anion interactions: Na1.",
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-Cl (mean ICOBI: 0.08, 0.0 percent "
"antibonding interaction below EFermi) bonds.",
(
"Na1 has an octahedral (CN=6) coordination environment. It has 6 Na-Cl (mean ICOBI: 0.08, 0.0 percent "
"antibonding interaction below EFermi) bonds."
),
]

def test_msonable(self, describe_nacl, describe_cdf):
Expand Down
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