Releases: peterspackman/occ
Releases · peterspackman/occ
v0.7.3
v0.7.2
Highlights:
- Significantly expanding the python bindings.
- CLI can now be run using
uv tool run occpy
if you're usinguv
. - Changed default when using
occ cg
to not antisymmetrize the solvent contributions, now behind a flag--asymmetric-solvent-contribution
- Automatic building of WASM/pyodide python module, though pypi doesn't accept wasm uploads just yet...
Full Changelog from last release: v0.6.12...v0.7.2
v0.7.1
Fix compilation issue on windows due to missing include
v0.6.12
Bump version number for occ, occpy for wasm deployment
v0.6.11
Fix error loading dimer energies from file, bump version number to 0.…
v0.6.9
Add method to parse crystal from cif string, update occpy, fix bug in…
v0.6.8
Bump version number to 0.6.8
v0.6.7
Bump version number to 0.6.7, change wheel build to use uv
v0.6.6
Mark permutation symmetry in output json, bump version number
v0.6.5
Add --chelpg file output for point charges, bump version number