diff --git a/pyproject.toml b/pyproject.toml index 8805c438ae0..4e30b2c9612 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -87,40 +87,34 @@ Issues = "https://github.com/materialsproject/pymatgen/issues" Pypi = "https://pypi.org/project/pymatgen" [project.optional-dependencies] -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"] +ase = ["ase>=3.23.0"] 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 = [ - "ase>=3.23.0", - "beautifulsoup4", + "pymatgen[abinit,ase,mlp,tblite]", + "beautifulsoup4>=4.6.0", # 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'", ] -numba = ["numba>=0.55"] -numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM) +# 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"] [project.scripts] pmg = "pymatgen.cli.pmg:main"