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pypi.org : eminus : 2.6.0
A pythonic plane wave density functional theory (DFT) code.
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purl: pkg:pypi/[email protected]
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Dependencies
- dftd3 >=0.6.0 all
- matplotlib >=1.5.0 all
- nglview >=2.6.5 all
- plotly >=4.5 all
- pyscf >=1.7.3 all
- torch >=1.8 all
- coverage >=4.4 dev
- furo >=2022.02.14.1 dev
- mypy >=0.931 dev
- notebook * dev
- pytest >=5.4 dev
- pytest-cov >=2.6.1 dev
- ruff >=0.0.276 dev
- sphinx >=4 dev
- sphinxcontrib-bibtex >=2 dev
- dftd3 >=0.6.0 dispersion
- pyscf >=1.7.3 fods
- pyscf >=1.7.3 libxc
- numpy >=1.17
- scipy >=1.6
- torch >=1.8 torch
- matplotlib >=1.5.0 viewer
- nglview >=2.6.5 viewer
- plotly >=4.5 viewer