pymatgen>=2023.8.10
ase>=3.17.0
mat3ra-esse>=2026.3.25.post0
jarvis-tools>=2023.12.12
numpy<2,>=1.24.4

[all]
express-py[tests]
express-py[extra]

[extra]
rdkit==2024.3.2

[tests]
coverage[toml]>=5.3
pyyaml
