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Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules
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Implementation request: MOPAC as DFT program? #58

Closed flatstik closed 2 years ago

flatstik commented 2 years ago

Have you thought of adding support for MOPAC for performing the DFT calculations?

HowarthA commented 2 years ago

We are investigating some alternatives to DFT calculations, please stay tuned.

flatstik commented 2 years ago

Despite this enhancement proposition has been closed, I'd like to notify that openmopac can now be found from github and so is xtb. The latter supports openMPI parallelization as well.