Integration with LibGNME updates

BoothGroup / pygnme

Python interface to the libgnme package

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Closed hgaburton closed 1 year ago

hgaburton commented 1 year ago

Changes include:

Requires updated version of LibGNME library.

ghb24 commented 1 year ago

Reproduces previous results, and different CAS sizes now working - many thanks!