Added maxoptcycles configuration to .censorc.

grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html

GNU General Public License v3.0

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Added maxoptcycles configuration to .censorc. #32

Open MtoLStoN opened 2 years ago

MtoLStoN commented 2 years ago

Keeping old behaviour as "maxoptcycles: old"
Adding new automatic setup (50 + 3*nat) as "maxoptcycles: automatic"
Allows manual setting of maximum optimization cyles for part 2.

Signed-off-by: MtoLStoN 70513124+MtoLStoN@users.noreply.github.com

lgtm-com[bot] commented 2 years ago

This pull request introduces 1 alert when merging 75b49398f62d36aafa859962e77d5e43b497e95b into ed326c93943a98931ac83b7f2c2554723e960abb - view on LGTM.com

new alerts:

1 for Unused import