Psiresp

Latest version: v0.4.2

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0.4.2

- Update installation notes (94)
- Add error parsing into file reading (92)

0.4.1

- 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)

0.3.0

- Split out dependencies (PR 60)
- Rename core attributes (PR 59)
- Added more tests (PR 50)
- Show inherited documentation (PR 48)
- Add contributions, dependencies, references (PR 44)
- Fix documentation rendering (PR 37)

0.2.0

- Refactor to use QCStack (PR 28)

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