search

openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
115 stars 31 forks source link

Crashes on osx-arm64 conda-forge version #104

Closed godotalgorithm closed 1 year ago

godotalgorithm commented 2 years ago

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 are crashing.

Expected behavior

No crashing. Before the crashes occur, the results reported in the partial output files look fine.

Operating system

OS X (Mac laptops with ARM chips)

Additional context

While MOPAC development intends to support ARM processors, this problem cannot be fixed right now because the MOPAC developers do not have access to a representative development environment yet.

godotalgorithm commented 1 year ago

This was originally reported by a user over email, and I posted an issue on their behalf. I had limited access to a Mac/ARM environment recently, and MOPAC was able to run without incident. I plan to activate all of MOPAC's tests in the conda-forge deployment process during the next MOPAC release, which should provide more thorough testing of Mac/ARM functionality and other non-standard platforms not available on GitHub Actions runners but supported by conda-forge.