Jonathan E. Moussa
Jonathan E. Moussa
**Describe the bug** The ARM version of MOPAC for Mac laptops that is being distributed on Conda is crashing in the middle of most calculations. **To Reproduce** Most routine calculations...
**Short Version**: Versions of MOPAC prior to 2022 reported a `TOTAL ENERGY`, `ELECTRONIC ENERGY`, and `CORE-CORE REPULSION` in the output file. These outputs are now suppressed by default, but they...
Testing of MOPAC is based on simple regression tests that compare MOPAC output files between reference output files and the output files presently being generated by MOPAC. The comparisons are...
There is a Windows-only windowed version of MOPAC, `mopac-win`, that opens a window displaying a summary of a MOPAC calculation in progress and allows calculations to be paused. This functionality...
The optimization of the orientation of water molecules in orient_water.F90 is numerically unstable and produces noticeable different results with different compilers and even different compiler flags. The implementation is based...
The code coverage action has stalled on the key-ROOT test a few times recently. It is more likely that this is a rare event than the result of any recent...
**Describe the bug** There is a rare bug in COSMO that causes temporary jumps in the solvent accessible surface (SAS) area during a geometric distortion of a molecule. This has...
This is an open PR for a new MOPAC API that is diskless and stateless. It exposes a limited set of core features: SCF calculations, geometry relaxation, and vibrational frequencies....
This isn't really a bug, but more a fuzzy limitation to MOPAC's current functionality. When simulating periodic systems, MOPAC is primarily intended for large unit cells since it only uses...