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bump matgl==0.9.0 to fix CI error
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janosh committed Nov 17, 2023
1 parent 29c8062 commit 44c681f
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Showing 2 changed files with 11 additions and 6 deletions.
15 changes: 10 additions & 5 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -42,9 +42,14 @@ amset = ["amset>=0.4.15", "pydash"]
cclib = ["cclib"]
mp = ["mp-api>=0.37.5"]
phonons = ["phonopy>=1.10.8", "seekpath"]
lobster = ["lobsterpy>=0.3.2","ijson>=3.2.2"]
lobster = ["ijson>=3.2.2", "lobsterpy>=0.3.2"]
defects = ["dscribe>=1.2.0", "pymatgen-analysis-defects>=2022.11.30"]
forcefields = ["chgnet>=0.2.2", "matgl>=0.8.3", "quippy-ase>=0.9.14", "mace@git+https://github.com/ACEsuit/mace.git"]
forcefields = [
"chgnet>=0.2.2",
"mace@git+https://github.com/ACEsuit/mace",
"matgl>=0.9.0",
"quippy-ase>=0.9.14",
]
docs = [
"FireWorks==2.0.3",
"autodoc_pydantic==2.0.1",
Expand All @@ -67,10 +72,11 @@ strict = [
"custodian==2023.10.9",
"dscribe==2.1.0",
"emmet-core==0.72.21",
"ijson==3.2.2",
"jobflow==0.1.14",
"lobsterpy==0.3.2",
"mace@git+https://github.com/ACEsuit/mace.git@v0.3.0",
"matgl==0.8.3",
"mace@git+https://github.com/ACEsuit/mace@v0.3.0",
"matgl==0.9.0",
"monty==2023.9.25",
"mp-api==0.37.5",
"numpy",
Expand All @@ -82,7 +88,6 @@ strict = [
"quippy-ase==0.9.14",
"seekpath==2.1.0",
"typing-extensions==4.8.0",
"ijson==3.2.2"
]

[project.scripts]
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2 changes: 1 addition & 1 deletion src/atomate2/forcefields/jobs.py
Original file line number Diff line number Diff line change
Expand Up @@ -397,7 +397,7 @@ class GAPRelaxMaker(ForceFieldRelaxMaker):
Additional keyword args passed to :obj:`.ForceFieldTaskDocument()`.
potential_args_str: str
args_str for :obj:`quippy.potential.Potential()'`.
potential_param_file_name: str|Path
potential_param_file_name: str | Path
param_file_name for :obj:`quippy.potential.Potential()'`.
potential_kwargs: dict
Further keywords for :obj:`quippy.potential.Potential()'`.
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