v0.4.0

MolCrysKit 0.4.0

Highlights

• Cluster carver for QM mechanism studies (#49) — PBC-aware finite-cluster extraction with chemistry-aware capping, anion protonation group detection, and a cluster_invariants audit module. Provenance is extended with kind="coordination" so callers can tell carver scope apart from other cluster sources.
• VASP POSCAR I/O (#46) — read and write POSCAR files; MolecularCrystal round-trips preserve original atom order.
• Disorder symmetry-copy decoupling (#45) — symmetry-copy enumeration is now independent of disorder-group resolution, fixing edge cases where same-PART symmetry images were collapsed.
• Enhancement issues #39–#42 resolved (#48).

Install

pip install molcrys-kit==0.4.0

PyPI: https://pypi.org/project/molcrys-kit/0.4.0/
GHCR image: ghcr.io/schrodingerscatt/molcryskit:v0.4.0

Full changelog

v0.3.0...v0.4.0