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.pre-commit-config.yaml

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Original file line numberDiff line numberDiff line change
@@ -3,7 +3,7 @@ default_language_version:
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exclude: '^.github/'
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repos:
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- repo: https://github.com/charliermarsh/ruff-pre-commit
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rev: v0.0.284
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rev: v0.0.287
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hooks:
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- id: ruff
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args: [--fix]
@@ -20,19 +20,19 @@ repos:
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hooks:
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- id: black
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- repo: https://github.com/asottile/blacken-docs
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rev: 1.15.0
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rev: 1.16.0
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hooks:
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- id: blacken-docs
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additional_dependencies: [black]
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exclude: README.md
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- repo: https://github.com/pycqa/flake8
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rev: 6.0.0
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rev: 6.1.0
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hooks:
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- id: flake8
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entry: pflake8
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files: ^src/
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additional_dependencies:
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- pyproject-flake8==6.0.0
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- pyproject-flake8==6.0.0a1
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- flake8-bugbear==22.12.6
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- flake8-typing-imports==1.14.0
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- flake8-docstrings==1.6.0
@@ -46,7 +46,7 @@ repos:
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- id: rst-directive-colons
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- id: rst-inline-touching-normal
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- repo: https://github.com/pre-commit/mirrors-mypy
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rev: v1.5.0
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rev: v1.5.1
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hooks:
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- id: mypy
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files: ^src/

src/atomate2/forcefields/schemas.py

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@@ -135,7 +135,7 @@ def from_ase_compatible_result(
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# NOTE: units for stresses were converted to kbar (* -10 from standard output)
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# to comply with MP convention
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for i in range(0, len(trajectory["stresses"])):
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for i in range(len(trajectory["stresses"])):
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trajectory["stresses"][i] = trajectory["stresses"][i] * -10
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species = AseAtomsAdaptor.get_structure(trajectory["atoms"]).species
@@ -173,7 +173,7 @@ def from_ase_compatible_result(
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n_steps = len(trajectory["energies"])
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ionic_steps = []
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for i in range(0, n_steps):
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for i in range(n_steps):
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cur_energy = (
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trajectory["energies"][i] if "energy" in ionic_step_data else None
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)

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