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grimme-lab / xtb_docs

https://xtb-docs.readthedocs.io/en/latest/
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Update ONIOM #99

Closed Albkat closed 10 months ago

Albkat commented 10 months ago
  1. add outer and ignore topo options into ONIOM page.
  2. add units for mdrestart file
  3. add .gitignore file