What's Changed
- Add basis_r_power to orca and pyscf converters by @scemama in #33
- Update of PySCF checkpoint files for the GitHub action by @kousuke-nakano in #32
- Fixing basis_r_power by @scemama in #35
- Fix backend for orca to trexio. by @v1j4y in #38
- Implemented a converter from a CRYSTAL23 output file to the TREX-IO format. by @kousuke-nakano in #36
- Crystal to TREXIO converter via CLI by @q-posev in #44
- Improve force overwriting for existing output files by @q-posev in #48
- Improve the documentation and add input checks to
to_determinant_listby @q-posev in #47 - Fix PySCF->QP2 transformation by @scemama in #50
- Previous fix was wrong. Re-fixed by @scemama in #51
Contributors
v1j4y, scemama, and 2 other contributors