MultiOptPy/pyproject.toml at main · ss0832/MultiOptPy · GitHub

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# =====================================================================
# WARNING: This package is only supported and tested on Linux environments
# (or WSL2 on Windows). Due to PySCF dependency, native Windows installation
# is not recommended and may fail.
# It is strongly recommended to first create an isolated environment using Conda and then perform the installation via pip.
# $ conda create -n <env-name> python=3.12 pip
# =====================================================================
[build-system]
requires = ["setuptools", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "MultiOptPy"
version = "1.21.2"
description = "Multifunctional geometry optimization tools for quantum chemical calculations."
readme = "README.md"
requires-python = ">=3.12"
license = "GPL-3.0-or-later"
authors = [
    {name = "ss0832", email = "highlighty876@gmail.com"}
]


dependencies = [
    "numpy~=2.2.0",
    "scipy~=1.13.0",
    "matplotlib~=3.10.0",
    "torch~=2.6.0",
    "pyscf~=2.9.0",
    "tblite~=0.4.0",
    "ase~=3.26.0",
    "fairchem-core~=2.7.0",
    "sympy~=1.13.0"
]

[project.scripts]
optmain = "multioptpy.Entrypoints:run_optmain"
ieipmain = "multioptpy.Entrypoints:run_ieipmain"
mdmain = "multioptpy.Entrypoints:run_mdmain"
nebmain = "multioptpy.Entrypoints:run_nebmain"
confsearch = "multioptpy.Entrypoints:run_confsearch"
relaxedscan = "multioptpy.Entrypoints:run_relaxedscan"
run_autots = "multioptpy.Entrypoints:run_autots"
orientsearch = "multioptpy.Entrypoints:run_orientsearch"
run_mapper = "multioptpy.Entrypoints:run_mapper"
run_rcmc = "multioptpy.Entrypoints:run_rcmc"

[tool.setuptools.packages.find]
where = ["."]

include = ["multioptpy*"]