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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
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parallel evaluation #49

Closed davkovacs closed 1 month ago

davkovacs commented 8 months ago

Hi!

Is there a way (maybe by setting an environment variable) to parallelise the evaluation of the dispersion when using the python-API (via the ASE calculator) ?

awvwgk commented 1 month ago

Parallelization is handled by the OMP_NUM_THREADS environment variable.