DE GSM not functional for QChem

ZimmermanGroup / pyGSM

Thermal and photochemical reaction path optimization and discovery

MIT License

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DE GSM not functional for QChem #15

Closed kspieks closed 3 years ago

kspieks commented 3 years ago

Hi Cody,

Can you please help me test pyGSM for QChem? There were a few minor errors in the current master branch. I tried fixing some locally, but I figure you have a better idea of how many more changes are necessary. I would appreciate your help to run further tests to ensure DE GSM is functional with QChem.

Thanks, Kevin

craldaz commented 3 years ago

Just wanted to let you know I received this, an I'll take a look at this soon. Sorry for the delay.

kspieks commented 3 years ago

No worries. Thanks for looking into it.

craldaz commented 3 years ago

I don't have access to Q-Chem, but I did spot a few errors in Q-Chem a while back that I fixed. I think it should be fixed but I don't have a way of checking.