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GitHub / LISA-partitioning-method / horton-part

A Python package for partitioning molecular density into atomic contribution.

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/LISA-partitioning-method%2Fhorton-part

Stars: 1
Forks: 0
Open Issues: 4

License: lgpl-3.0
Language: Python
Repo Size: 8.67 MB
Dependencies: 21

Created: about 1 year ago
Updated: 24 days ago
Last pushed: about 1 month ago
Last synced: 24 days ago

Topics: computation-biology, computational-chemistry, computational-physics

Files

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Readme

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Dependencies

pyproject.toml pypi

cvxopt ==1.3.1
gbasis @git+https://github.com/theochem/gbasis
importlib_resources *
numpy *
qc-grid @git+https://github.com/theochem/grid
qc-iodata @git+https://github.com/theochem/iodata
quadprog ==0.1.11
scipy <=1.10.1

.github/workflows/pytest.yaml actions

actions/checkout v3 composite
actions/setup-python v4 composite
pavelzw/pytest-action v2 composite

.github/workflows/deploy-docs.yml actions

actions/checkout v2 composite
actions/setup-python v2 composite
peaceiris/actions-gh-pages v3 composite

docs/notebooks/setup.py pypi

docs/requirements.txt pypi

nbconvert ==7.12.0
nbsphinx ==0.9.3
notebook *
qpsolvers *
sphinx ==7.2.6
sphinx-autodoc-typehints ==1.25.2
sphinx_rtd_theme ==2.0.0