faccts

faccts/opi

ORCA Python Interface

175 stars 32 forks 175 watchers Python Other

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6 Open Issues Need Help Last updated: Jul 7, 2026

Open Issues Need Help

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scf_converged is always false for external xtb 7 days ago

bug good first issue

175

ORCA Python Interface

Python

Add a convergence check for NEB runs 7 days ago

enhancement good first issue

175

ORCA Python Interface

Python

Add getter function for normal modes from frequency calculations 29 days ago

enhancement good first issue

175

ORCA Python Interface

Python

External xtb with `get_structure` is missing charge and multiplicity 29 days ago

good first issue

175

ORCA Python Interface

Python

Missing ALPB solvation model 29 days ago

enhancement good first issue

175

ORCA Python Interface

Python

Add interfaces to ORCA's secondary binaries 9 months ago

enhancement good first issue

175

ORCA Python Interface

Python