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Dependencies
- lark >=1.3.1
- molcrafts-molcfg >=1.2.0
- molcrafts-mollog >=1.0.0
- molcrafts-molrs ==0.6.0
- numpy >=2.0
- pint >=0.24
- python-igraph >=1.0.0
22 optional dependencies
- filelock[dev]
- h5py[hdf5]
- ipykernel[doc]
- matplotlib[doc]
- mkdocstrings[doc]
- molcrafts-molpy[all]
- molcrafts-zensical-theme[doc]
- nbconvert[doc]
- packmol[doc]
- pre-commit[dev]
- pytest[dev]
- pytest-benchmark[dev]
- pytest-cov[dev]
- pytest-mock[dev]
- pytest-xdist[dev]
- rdkit[dev]
- rdkit[doc]
- ruff[dev]
- scienceplots[doc]
- ty[dev]
- zarr[zarr]
- zensical[doc]