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setup.cfg
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setup.cfg
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[tool.setuptools_scm]
write_to = "pysisyphus/version.py"
[metadata]
name = pysisyphus
description = Python suite for exploring potential energy surfaces.
long_description = file: README.md
long_description_content_type = text/markdown
url = https://github.com/eljost/pysisyphus
maintainer = Johannes Steinmetzer
maintainer_email = [email protected]
license = GNU General Public License v3 (GPLv3)
platform = unix
classifiers =
License :: OSI Approved :: GNU General Public License v3 (GPLv3)
[options]
packages = find:
include_package_data = True
python_requires = >=3.8
install_requires =
autograd
dask
distributed
h5py
fabric
jinja2
joblib
matplotlib
numpy
natsort
psutil
pyyaml
rmsd
scipy
sympy
scikit-learn
[options.extras_require]
test = pyscf; pytest; pytest-cov; ase; qcengine
doc = sphinx; sphinx-rtd-theme ; sphinx_autodoc_typehints
[options.entry_points]
console_scripts =
pysis = pysisyphus.run:run
pysisplot = pysisyphus.plot:run
pysistrj = pysisyphus.trj:run
pysisdia = pysisyphus.drivers.diabatization:run
pysisfilter = pysisyphus.filtertrj:run
pysispack = pysisyphus.pack:run
pysisthermo = pysisyphus.drivers.thermo:run_thermo
pysismerge = pysisyphus.drivers.merge:run_merge
pysisreplace = pysisyphus.drivers.replace:run
pysisrc = pysisyphus.config:run_detect_paths
pysiswigner = pysisyphus.dynamics.wigner:run