Are there any methods to run qcxms in Nvidia GPU

qcxms / QCxMS

Quantum mechanic mass spectrometry calculation program

https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html

GNU Lesser General Public License v3.0

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Are there any methods to run qcxms in Nvidia GPU #62

Closed suriyaprasanths closed 1 year ago

JayTheDog commented 1 year ago

Sorry, but the program was not intended to run on GPUs. The underlying QM programs (xtb, orca, tm) are not intended to run on GPUs, so QCxMS will not either.