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remove duplicate from merging
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DanielYang59 committed Nov 19, 2024
1 parent 44fda8d commit 0f02418
Showing 1 changed file with 9 additions and 20 deletions.
29 changes: 9 additions & 20 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -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",
Expand Down Expand Up @@ -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]",
Expand All @@ -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"
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