What's Changed BUG: Fixed an issue where certain properties could not be extracted from CP2K frequency jobs by @BvB93 in https://github.com/nlesc-nano/CAT/pull/231 ENH: Add the anchor.multi_anchor_filter option by @BvB93 in https://github.com/nlesc-nano/CAT/pull/232 Full Changelog: https://github.com/nlesc-nano/CAT/compare/0.10.4...0.10.
Add formal Python 3.11 support Misc CI updates Full Changelog: https://github.com/nlesc-nano/Nano-U...
See https://github.com/nlesc-nano/CAT/milestone/3: Various Data-CAT related documentation updates
What's Changed REL: Update master branch after release (0.10.1) by @BvB93 in https://github.com/nle...
What's Changed ENH: Add support for polyatomic core anchors by @BvB93 in https://github.com/nlesc-n...
What's Changed REL: Update master branch after release (0.10.1) by @BvB93 in https://github.com/nl...
What's Changed REL: Update master branch after 0.10.2 release by @BvB93 in https://github.com/nlesc...
What's Changed TST: Move test dependencies to pypi by @BvB93 in https://github.com/nlesc-nano/CAT/p...
What's Changed REL: Update master branch after CAT 0.10.3 release by @BvB93 in https://github.com/n...
What's Changed REL: Bump CAT to 1.0.0 by @BvB93 in https://github.com/nlesc-nano/CAT/pull/257 Full...
What's Changed ENH: Add the remove_anchor_hydrogens option to the cone-angle workflow by @BvB93 in ...
What's Changed REL: Update master branch after release (0.7.1) by @BvB93 in https://github.com/nles...
What's Changed ENH: Lay the groundwork fork for the Nano-CAT ligand branching workflow by @BvB93 in...
What's Changed ENH: Allow multiple values for the bulkiness latice spacing by @BvB93 in https://git...
Fixed an issue where certain AMSJobs would have duplicate keys. Fixed an issue where certain ligands...
Fixed a bug where ligands weren't properly rotated when using optional.ligand.optimize = False. Adde...
Add formal Python 3.11 support Misc CI updates Full Changelog: https://github.com/nlesc-nano/Nano-U...
See https://github.com/nlesc-nano/CAT/milestone/3: Various Data-CAT related documentation updates
What's Changed REL: Update master branch after release (0.10.1) by @BvB93 in https://github.com/nle...
What's Changed ENH: Add support for polyatomic core anchors by @BvB93 in https://github.com/nlesc-n...
What's Changed REL: Update master branch after release (0.10.1) by @BvB93 in https://github.com/nl...
What's Changed REL: Update master branch after 0.10.2 release by @BvB93 in https://github.com/nlesc...
What's Changed TST: Move test dependencies to pypi by @BvB93 in https://github.com/nlesc-nano/CAT/p...
What's Changed REL: Update master branch after CAT 0.10.3 release by @BvB93 in https://github.com/n...
What's Changed REL: Bump CAT to 1.0.0 by @BvB93 in https://github.com/nlesc-nano/CAT/pull/257 Full...
What's Changed ENH: Add the remove_anchor_hydrogens option to the cone-angle workflow by @BvB93 in ...
What's Changed REL: Update master branch after release (0.7.1) by @BvB93 in https://github.com/nles...
What's Changed ENH: Lay the groundwork fork for the Nano-CAT ligand branching workflow by @BvB93 in...
What's Changed ENH: Allow multiple values for the bulkiness latice spacing by @BvB93 in https://git...
Fixed an issue where certain AMSJobs would have duplicate keys. Fixed an issue where certain ligands...
Fixed a bug where ligands weren't properly rotated when using optional.ligand.optimize = False. Adde...
Add formal Python 3.11 support Misc CI updates Full Changelog: https://github.com/nlesc-nano/Nano-U...
See https://github.com/nlesc-nano/CAT/milestone/3: Various Data-CAT related documentation updates
What's Changed REL: Update master branch after release (0.10.1) by @BvB93 in https://github.com/nle...
DOI
Add to ORKG