faccts

faccts/opi

ORCA Python Interface

175 stars 32 forks 175 watchers Python Other

View on GitHub Website

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

Open Issues Need Help

View All on GitHub

scf_converged is always false for external xtb 25 days ago

bug good first issue

175

ORCA Python Interface

Python

External xtb with `get_structure` is missing charge and multiplicity 25 days ago

good first issue

175

ORCA Python Interface

Python

Add getter function for normal modes from frequency calculations 25 days ago

enhancement good first issue

175

ORCA Python Interface

Python

Missing ALPB solvation model 25 days ago

enhancement good first issue

175

ORCA Python Interface

Python

Add a convergence check for NEB runs 25 days ago

enhancement good first issue

175

ORCA Python Interface

Python

Add interfaces to ORCA's secondary binaries 11 months ago

enhancement good first issue

175

ORCA Python Interface

Python