faccts

faccts/opi

ORCA Python Interface

6 good first / help-wanted issues · Python · last activity Jul 7, 2026

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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Missing ALPB solvation model 4 days ago

enhancement good first issue

175

ORCA Python Interface

Python

Add getter function for normal modes from frequency calculations 4 days ago

enhancement good first issue

175

ORCA Python Interface

Python

scf_converged is always false for external xtb about 2 months ago

bug 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

Add a convergence check for NEB runs about 2 months ago

enhancement good first issue

175

ORCA Python Interface

Python

Add interfaces to ORCA's secondary binaries 12 months ago

enhancement good first issue

175

ORCA Python Interface

Python