https://github.com/digital-chemistry-laboratory/polanyi
Transition state optimization with force fields in Python.
Science Score: 26.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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○Academic links in README
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○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (0.6%) to scientific vocabulary
Last synced: 4 months ago
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JSON representation
Repository
Transition state optimization with force fields in Python.
Basic Info
- Host: GitHub
- Owner: digital-chemistry-laboratory
- Language: Python
- Default Branch: main
- Size: 76.2 KB
Statistics
- Stars: 10
- Watchers: 3
- Forks: 4
- Open Issues: 0
- Releases: 1
Created over 4 years ago
· Last pushed 5 months ago
Owner
- Name: Digital Chemistry Laboratory
- Login: digital-chemistry-laboratory
- Kind: organization
- Location: Switzerland
- Repositories: 1
- Profile: https://github.com/digital-chemistry-laboratory
The Digital Chemistry Laboratory at ETH Zurich
GitHub Events
Total
- Release event: 1
- Watch event: 1
- Delete event: 1
- Member event: 1
- Push event: 4
- Fork event: 3
- Create event: 3
Last Year
- Release event: 1
- Watch event: 1
- Delete event: 1
- Member event: 1
- Push event: 4
- Fork event: 3
- Create event: 3
Dependencies
requirements-dev.txt
pypi
- black * development
- darglint * development
- flake8 * development
- flake8-annotations * development
- flake8-black * development
- flake8-bugbear * development
- flake8-docstrings * development
- flake8-import-order * development
- isort * development
- mypy * development
- nox * development
- pip * development
- pytest * development
- pytest-cov * development
requirements.txt
pypi
- numpy *
- scipy *
setup.py
pypi
- numpy *
environment.yml
pypi
pyproject.toml
pypi