Skip to content

v0.4.0

Latest
Latest

Choose a tag to compare

View all tags
@SchrodingersCattt SchrodingersCattt released this 25 May 03:14
· 7 commits to main since this release
v0.4.0
a31daf4
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode.

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

Assets 2
Loading