Add parser for Gaussian09 and GAMESS

usnistgov / COSMOSAC

A Benchmark Implementation of COSMO-SAC

MIT License

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Closed y-kusaka closed 3 years ago

y-kusaka commented 3 years ago

add re.search for Gaussian09 and GAMESS cosmo formats in get_*_DataFrame and get_area_volume.
add test samples in DMol3_TEST, GAMESS_TEST and GAUSSIAN09_TEST folders.

ianhbell commented 3 years ago

Can you please resolve the conflict? Think you might need to rebase and resolve.

y-kusaka commented 3 years ago

i was able to resolve the conflict on the github page very easily.

ianhbell commented 3 years ago

Thanks, merging