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Dependencies
- gemmi <0.8.0,>=0.5.0
- matplotlib <3.11.0,>=3.7.0
- ninja >=1.10
- numba <0.64.0,>=0.59.0
- numpy <2.4.0,>=2.0.0
- pandas <2.4.0,>=2.0.0
- pyarrow <23.0.0,>=12.0.0
- reciprocalspaceship <1.1.0,>=0.9.18
- scipy <1.18.0,>=1.10.0
- torch <2.10.0,>=2.4.0
- tqdm <4.68.0,>=4.61.0
17 optional dependencies
- black[dev]
- flake8[dev]
- ihm[ihm]
- isort[dev]
- jax[alignment]
- numpydoc[docs]
- openmm[amber]
- pdbfixer[amber]
- pytest[dev]
- pytest-cov[dev]
- quaternionic[alignment]
- s2ball[alignment]
- s2fft[alignment]
- spherical[alignment]
- sphinx[docs]
- sphinx-rtd-theme[docs]
- torchmd-net[forcefield]