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 24 days ago

bug good first issue

175

ORCA Python Interface

Python

Add a convergence check for NEB runs 24 days ago

enhancement good first issue

175

ORCA Python Interface

Python

Add getter function for normal modes from frequency calculations about 2 months ago

enhancement good first issue

175

ORCA Python Interface

Python

External xtb with `get_structure` is missing charge and multiplicity about 2 months ago

good first issue

175

ORCA Python Interface

Python

Missing ALPB solvation model about 2 months ago

enhancement good first issue

175

ORCA Python Interface

Python

Add interfaces to ORCA's secondary binaries 10 months ago

enhancement good first issue

175

ORCA Python Interface

Python