Nano-cat

Latest version: v0.7.2

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1.0.1

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* *placeholder*.

1.0.0

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* Bump CAT to 1.0.0 in preparation for a new scientific paper.

0.11.1

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* Lay the groundwork for the new Nano-CAT ligand branching workflow.

0.11.0

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* Add the `remove_anchor_hydrogens` option to the cone-angle workflow
* Minor improvements to computing the ligand conformer optimization cost function
* Improve the ligand conformation search
* Fix the CAT logger failing to write to stdout
* Set the default Indium (formal) charge to 3+
* Fix the ligand conformation optimizer failing for certain cyclic systems
* Only disable the rdkit `SANITIZE_ADJUSTHS` when strictly required
* Fix the `anchor.kind = "mean"` keyword being broke

0.10.6

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* Added a Nano-CAT workflow for computing ligand cone angles.
* Allow multiple values for the bulkiness latice spacing.
* Improve the conformation ligands.
* Fix optimized geometries not being correctly written to .hdf5.
* Ensure that ligands are properly aligned after PLAMS optimizations.

0.10.5

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* Fix an issue where certain properties could not be extracted from CP2K frequency jobs.
* Add the ``anchor.multi_anchor_filter`` option.

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