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revert all changes to pyproject but monty
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DanielYang59 committed Oct 22, 2024
1 parent e08454e commit f8b5723
Showing 1 changed file with 20 additions and 14 deletions.
34 changes: 20 additions & 14 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -56,8 +56,8 @@ classifiers = [
dependencies = [
"joblib>=1",
"matplotlib>=3.8",
"monty==2024.7.30", # DEBUG
"networkx>=2.7", # PR #4116
"monty==2024.10.21", # DEBUG
"networkx>=3", # PR #4116
"palettable>=3.3.3",
"pandas>=2",
"plotly>=4.5.0",
Expand All @@ -69,7 +69,7 @@ dependencies = [
# https://github.com/scipy/scipy/issues/21052
"scipy>=1.14.1; platform_system == 'Windows'",
"spglib>=2.5.0",
"sympy>=1.3", # PR #4116
"sympy>=1.2",
"tabulate>=0.9",
"tqdm>=4.60",
"uncertainties>=3.1.4",
Expand All @@ -87,34 +87,40 @@ Issues = "https://github.com/materialsproject/pymatgen/issues"
Pypi = "https://pypi.org/project/pymatgen"

[project.optional-dependencies]
abinit = ["netcdf4>=1.7.1"]
ase = ["ase>=3.23.0"]
# tblite only support Python 3.12+ through conda-forge
# https://github.com/tblite/tblite/issues/175
tblite = ["tblite[ase]>=0.3.0; python_version<'3.12'"]
vis = ["vtk>=6.0.0"]
abinit = ["netcdf4>=1.7.1"]
mlp = ["chgnet>=0.3.8", "matgl>=1.1.3"]
electronic_structure = ["fdint>=2.0.2"]
ci = ["pytest-cov>=4", "pytest-split>=0.8", "pytest>=8"]
docs = ["invoke", "sphinx", "sphinx_markdown_builder", "sphinx_rtd_theme"]
electronic_structure = ["fdint>=2.0.2"]
mlp = ["chgnet>=0.3.8", "matgl>=1.1.3"]
numba = ["numba>=0.55"]
numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)
optional = [
"pymatgen[abinit,ase,mlp,tblite]",
"beautifulsoup4>=4.6.0",
"ase>=3.23.0",
"beautifulsoup4",
# BoltzTraP2 build fails on Windows GitHub runners
"BoltzTraP2>=24.9.4 ; platform_system != 'Windows'",
"chemview>=0.6",
"chgnet>=0.3.8",
"f90nml>=1.1.2",
"galore>=0.6.1",
"h5py>=3.11.0",
"jarvis-tools>=2020.7.14",
"matgl>=1.1.3",
"matplotlib>=3.8",
"netCDF4>=1.6.5",
"phonopy>=2.23",
"seekpath>=2.0.1",
# tblite only support Python 3.12+ through conda-forge
# https://github.com/tblite/tblite/issues/175
"hiphive>=1.3.1",
"openbabel-wheel>=3.1.1.20",
"tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'",
]
# tblite only support Python 3.12+ through conda-forge
# https://github.com/tblite/tblite/issues/175
tblite = ["tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'"]
vis = ["vtk>=6.0.0"]
numba = ["numba>=0.55"]
numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)

[project.scripts]
pmg = "pymatgen.cli.pmg:main"
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