- Add user options to `ChargeConstraintOptions` to allow for conformer splitting (85)
0.4.0
- Add code for automatic charge equivalence constraints for symmetric atoms (84) - Add minimization option for conformer generation (83) - Add custom Psi4 options to QM classes (82) - Add function signatures back in (79) - Add progress bars (75) - Add tutorial for using psiresp-base (74) - Add additional tutorial for RESP without QCFractal server (70)
0.3.1
- Add explicit check for singular matrices (PR 65)