What's Changed REL: Update master branch after CAT 0.10.3 release by @BvB93 in https://github.com/nlesc-nano/CAT/pull/228 BUG: Fix thermochemical properties not properly being set to nan for crashed jobs by @BvB93 in https://github.com/nlesc-nano/CAT/pull/229 ENH: Add the qd.dissociate.qd_opt keyword by @BvB93 in https://github.com/nlesc-nano/CAT/pull/230 Full Changelog: https://github.com/nlesc-nano/CAT/compare/0.10.3...0.10.
See https://github.com/nlesc-nano/CAT/milestone/4: Update the documentation for https://github.com/...
Fixed a bug where ligands weren't properly rotated when using optional.ligand.optimize = False. Adde...
Fixed an issue where certain AMSJobs would have duplicate keys. Fixed an issue where certain ligands...
What's Changed REL: Update master branch after release (0.7.1) by @BvB93 in https://github.com/nles...
What's Changed REL: Update master branch after 0.10.2 release by @BvB93 in https://github.com/nlesc...
What's Changed ENH: Lay the groundwork fork for the Nano-CAT ligand branching workflow by @BvB93 in...
What's Changed REL: Update master branch after release (0.10.1) by @BvB93 in https://github.com/nl...
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 TST: Move test dependencies to pypi by @BvB93 in https://github.com/nlesc-nano/CAT/p...
What's Changed ENH: Add the remove_anchor_hydrogens option to the cone-angle workflow by @BvB93 in ...
What's Changed ENH: Add support for polyatomic core anchors by @BvB93 in https://github.com/nlesc-n...
What's Changed BUG: Fixed an issue where certain properties could not be extracted from CP2K freque...
See https://github.com/nlesc-nano/CAT/milestone/3: Various Data-CAT related documentation updates
What's Changed ENH: Allow multiple values for the bulkiness latice spacing by @BvB93 in https://git...
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/4: Update the documentation for https://github.com/...
Fixed a bug where ligands weren't properly rotated when using optional.ligand.optimize = False. Adde...
Fixed an issue where certain AMSJobs would have duplicate keys. Fixed an issue where certain ligands...
What's Changed REL: Update master branch after release (0.7.1) by @BvB93 in https://github.com/nles...
What's Changed REL: Update master branch after 0.10.2 release by @BvB93 in https://github.com/nlesc...
What's Changed ENH: Lay the groundwork fork for the Nano-CAT ligand branching workflow by @BvB93 in...
What's Changed REL: Update master branch after release (0.10.1) by @BvB93 in https://github.com/nl...
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 TST: Move test dependencies to pypi by @BvB93 in https://github.com/nlesc-nano/CAT/p...
What's Changed ENH: Add the remove_anchor_hydrogens option to the cone-angle workflow by @BvB93 in ...
What's Changed ENH: Add support for polyatomic core anchors by @BvB93 in https://github.com/nlesc-n...
What's Changed BUG: Fixed an issue where certain properties could not be extracted from CP2K freque...
See https://github.com/nlesc-nano/CAT/milestone/3: Various Data-CAT related documentation updates
What's Changed ENH: Allow multiple values for the bulkiness latice spacing by @BvB93 in https://git...
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/4: Update the documentation for https://github.com/...
Fixed a bug where ligands weren't properly rotated when using optional.ligand.optimize = False. Adde...
Fixed an issue where certain AMSJobs would have duplicate keys. Fixed an issue where certain ligands...
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