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GitHub / orionarcher / pymatgen-io-openmm
A Pymatgen IO module for setting up OpenMM simulations.
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/orionarcher%2Fpymatgen-io-openmm
Stars: 4
Forks: 4
Open Issues: 13
License: None
Language: Python
Repo Size: 1.48 MB
Dependencies:
23
Created: almost 2 years ago
Updated: 9 months ago
Last pushed: 9 months ago
Last synced: 9 months ago
Files
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Readme
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Dependencies
requirements-ci.txt
pypi
- black ==22.3.0
- coverage ==6.2
- flake8 ==4.0.1
- mypy ==0.950
- pydocstyle ==6.1.1
- pylint ==2.13.8
- pytest ==7.1.2
- pytest-cov ==3.0.0
requirements.txt
pypi
- numpy *
- openbabel *
- openff-toolkit *
- openmm *
- openmmforcefields *
- packmol *
- parmed *
- pymatgen >=2022.3.22
- pytest *
- rdkit *
.github/workflows/linting.yml
actions
- actions/checkout v2 composite
- actions/setup-python v2 composite
.github/workflows/testing.yml
actions
- actions/checkout v2 composite
- actions/setup-python v2 composite