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Dependencies
- ase >=3.22.0
- h5py >=3.6.0
- lxml >=5.2
- mdanalysis <3.0,>=2.8.0
- nomad-lab >=1.3.13
- nomad-parser-plugins-simulation >=1.0.2
- nomad-schema-plugin-run >=1.0.1
- nomad-schema-plugin-simulation-workflow >=1.0.1
- numpy >=1.22.4
- panedr >=0.2
- pydantic >=1.10.8
- scipy >=1.7.1
7 optional dependencies
- astroid[dev]
- mypy[dev]
- nomad-lab[infrastructure]
- pytest[dev]
- pytest-cov[dev]
- ruff[dev]
- typing-extensions[dev]