small update - Githubissues

RagnarB83 / ash

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

GNU General Public License v2.0

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small update #436

Closed RagnarB83 closed 1 month ago

RagnarB83 commented 1 month ago

pyscftheory: DM21 allowed (problematic dependencies though)
files for metadynamics and explicit-solvation tutorials