Publication date
January 2022
DOIAbstract
What's Changed REL: Update master branch after 0.10.2 release by @BvB93 in https://github.com/nlesc-nano/CAT/pull/223 ENH: Allow core.allignment: "surface" for cores with <4 anchor atoms by @BvB93 in https://github.com/nlesc-nano/CAT/pull/224 ENH: Allow the BDE workflow to parse qmflows-style generic keywords by @BvB93 in https://github.com/nlesc-nano/CAT/pull/225 BUG: Fix the BDE core_atom and lig_count keys not being optional by @BvB93 in https://github.com/nlesc-nano/CAT/pull/226 ENH: Expose a keyword for the BDE XYn-preoptimization by @BvB93 in https://github.com/nlesc-nano/CAT/pull/227 Full Changelog: https://github.com/nlesc-nano/CAT/compare/0.10.2...0.10.
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