The coordination numbers are now available in mctc-lib!
Important: This release introduced a bug in the gradient calculation of add_coordination_number_derivs. Please use v0.4.1+.
Changelog
- fix compiler detection logic by @e-kwsm in #70
- Update GH actions by @thfroitzheim and @marvinfriede in #72, #75
- Add QChem z-matrix reader by @awvwgk in #73, #74
- Moving the coordination number to mctc-lib by @thfroitzheim in #71, #76
- Remove unused variables by @marvinfriede in #78
- Fix error print for empty files by @marvinfriede in #77
- Replace OMP reductions by thread-private variables + critical by @marvinfriede in #79
- Bump version to 0.4.0 by @marvinfriede in #80
New Contributors
- @thfroitzheim made their first contribution in #72
- @marvinfriede made their first contribution in #75
Full Changelog: v0.3.2...v0.4.0