Related Issues (20)
- QM Optimisation fails HOT 3
- Got stuck in torsion_scanner HOT 8
- Phosphorous valency 3 works but valency 5 does not work HOT 1
- Parallelism HOT 4
- MissingRfreeError: The following elements have no reference Rfree values HOT 14
- No molecule conformer could be optimised to GAU TIGHT HOT 14
- Conflict between QUBEKit and psi4 in conda HOT 3
- Setting solvent dielectric in psi4 workflow HOT 2
- Pydantic and changes in python 3.10
- "MissingParameterError" at torsion_optimisation stage HOT 1
- Migrate to new Pydantic
- Update plugins to work with interchange HOT 1
- Segfault in force_constant_bond genexpr HOT 3
- openff toolkit API changes: ChemicalEnvironment in qubekit.torsions.utils
- requirements.txt: specify versions, missing openff
- unfixed error in conda repo, fixed in GitHub? HOT 1
- openff API changes: TopologyAtom
- DDEC with psi4, or rather psi4 -> wfx
- Free atom parameters
- Matplotib Version > 3.7.3 Gives a ValueError when using VirtualSites().run() HOT 1
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