diff --git a/pyproject.toml b/pyproject.toml index 4a8ba373ec7..9848cdcd9fc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,7 +21,7 @@ Python Materials Genomics is a robust materials analysis code that defines core and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project (https://materialsproject.org).""" readme = "README.md" -requires-python = ">=3.10,<3.13" +requires-python = ">=3.10,<3.14" keywords = [ "ABINIT", "VASP", @@ -88,18 +88,11 @@ Pypi = "https://pypi.org/project/pymatgen" # PR4128: netcdf4 1.7.[0/1] yanked, 1.7.1.post[1/2]/1.7.2 cause CI error abinit = ["netcdf4>=1.6.5,!=1.7.1.post1,!=1.7.1.post2,!=1.7.2"] 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; python_version<'3.13'"] -mlp = ["chgnet>=0.4.0; python_version<'3.13'", "matgl>=1.1.3; python_version<'3.13'"] -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"] +mlp = ["chgnet>=0.4.0; python_version<'3.13'", "matgl>=1.1.3; python_version<'3.13'"] +numba = ["numba>=0.55; python_version<'3.13'"] numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM) optional = [ "pymatgen[abinit,ase,mlp,tblite]", @@ -108,24 +101,20 @@ optional = [ # TODO: BoltzTraP2 depends on netcdf4 which doesn't support Python 3.13 yet "BoltzTraP2>=24.9.4 ; platform_system != 'Windows' and python_version<'3.13'", "chemview>=0.6", - "chgnet>=0.4.0; python_version<'3.13'", "f90nml>=1.1.2", "galore>=0.6.1", "h5py>=3.12.1", + "hiphive>=1.3.1; python_version<'3.13'", "jarvis-tools>=2020.7.14", - "matgl>=1.1.3; python_version<'3.13'", "matplotlib>=3.8", - "netcdf4>=1.6.5; python_version<'3.13'", + "openbabel-wheel>=3.1.1.20", "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; python_version<'3.13'", - "openbabel-wheel>=3.1.1.20", - "tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'", ] -numba = ["numba>=0.55; python_version<'3.13'"] -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"