CAT 1.1.0

What's Changed

• ENH: Add support for polyatomic core anchors by @BvB93 in #259
• BLD: Bump the minimum QMFlows version to 0.12.0 by @BvB93 in #260

Full Changelog: 1.0.0...1.1.0

CAT 1.0.0

What's Changed

• REL: Bump CAT to 1.0.0 by @BvB93 in #257

Full Changelog: 0.11.1...1.0.0

CAT 0.11.1

What's Changed

• ENH: Lay the groundwork fork for the Nano-CAT ligand branching workflow by @BvB93 in #256

Full Changelog: 0.11.0...0.11.1

CAT 0.11.0

What's Changed

• ENH: Add the remove_anchor_hydrogens option to the cone-angle workflow by @BvB93 in #240
• ENH: Minor improvements to computing the ligand conformer optimization cost function by @BvB93 in #241
• TST: Re-enable windows tests by @BvB93 in #242
• TST,ENH: Add a function for checking if the coordinates of two molecules are equal within a given tolerance by @BvB93 in #243
• TST: Let assert_mol_allclose check for both bonds and lattices as well as atomic coordinates by @BvB93 in #244
• ENH: Improve the ligand conformation search by @BvB93 in #246
• BUG: Fix the CAT logger failing to write to stdout by @BvB93 in #247
• ENH: Set the default Indium (formal) charge to 3+ by @BvB93 in #248
• BUG: Fix the ligand conformation optimizer failing for certain cyclic systems by @BvB93 in #249
• BUG: Only disable the rdkit SANITIZE_ADJUSTHS when strictly required by @BvB93 in #250
• BUG: Fix the anchor.kind = "mean" keyword being broken by @BvB93 in #252
• REL: Prepare for CAT 0.11.0 release by @BvB93 in #254

Full Changelog: 0.10.6...0.11.0

CAT 0.10.6

What's Changed

• ENH: Allow multiple values for the bulkiness latice spacing by @BvB93 in #233
• BUG: FIx an issue wherein optimized geometries were not correctly written to the .hdf5 file by @BvB93 in #234
• BUG: Ensure that the ligand is properly aligned after PLAMS optimizations by @BvB93 in #235
• ENH: When optimizing ligand conformations, fully relax the geometry before computing the cost function by @BvB93 in #237
• ENH: Improve the optimized geometries of linear ligands by @BvB93 in #238
• ENH: Add a new workflow for computing ligand cone angles by @BvB93 in #239

Full Changelog: 0.10.5...0.10.6

CAT 0.10.5

What's Changed

• BUG: Fixed an issue where certain properties could not be extracted from CP2K frequency jobs by @BvB93 in #231
• ENH: Add the anchor.multi_anchor_filter option by @BvB93 in #232

Full Changelog: 0.10.4...0.10.5

CAT 0.10.4

What's Changed

• REL: Update master branch after CAT 0.10.3 release by @BvB93 in #228
• BUG: Fix thermochemical properties not properly being set to nan for crashed jobs by @BvB93 in #229
• ENH: Add the qd.dissociate.qd_opt keyword by @BvB93 in #230

Full Changelog: 0.10.3...0.10.4

CAT 0.10.3

What's Changed

• REL: Update master branch after 0.10.2 release by @BvB93 in #223
• ENH: Allow core.allignment: "surface" for cores with <4 anchor atoms by @BvB93 in #224
• ENH: Allow the BDE workflow to parse qmflows-style generic keywords by @BvB93 in #225
• BUG: Fix the BDE core_atom and lig_count keys not being optional by @BvB93 in #226
• ENH: Expose a keyword for the BDE XYn-preoptimization by @BvB93 in #227

Full Changelog: 0.10.2...0.10.3

CAT 0.10.2

What's Changed

• REL: Update master branch after release (0.10.1) by @BvB93 in #214
• ENH: Allow specifying dummy atoms as anchor group by @BvB93 in #215
• ENH: Allow specifying the format type of the anchor group by @BvB93 in #216
• TST: Add a mypy run to the linting checks by @BvB93 in #217
• BUG: Disable the PNG and PNG_FILE anchor format options for RDKit <2020.09.01 by @BvB93 in #218
• BUG: Fix an issue wherein anchor-group-parsing could fail for mono-atomic anchors by @BvB93 in #219
• BLD: Add minimum versions to more packages by @BvB93 in #220
• BLD: Allow installing CAT without the use of conda by @BvB93 in #221
• REL: Prepare for CAT 0.10.2 by @BvB93 in #222

Full Changelog: 0.10.1...0.10.2

CAT 0.10.1

What's Changed

• TST: Move test dependencies to pypi by @BvB93 in #201
• ENH: Add the angle_offset option for manually rotating ligand vectors by @BvB93 in #202
• ENH: Allow specification of a fixed ligand-vector dihedral angle by @BvB93 in #204
• TST: Improve the test coverage for the anchor input parsing by @BvB93 in #205
• TST: Update coordinates for RDKit 2021.03.4 by @BvB93 in #206
• MAINT: Do not modify global logging settings when configuring the CAT logger by @BvB93 in #207
• ENH,WIP: Add an option for inverting the core vectors by @BvB93 in #208
• ENH: Bring the core anchoring options up to par with its ligand-based counterpart by @BvB93 in #211
• MAINT: Backport the PLAMS <= 1.5.1 Molecule.get_formula method by @BvB93 in #212
• TST: Add a dedicated CI job for pre-releases by @BvB93 in #209
• DOC: Do not use conda when building RTD docs by @BvB93 in #213

Full Changelog: 0.10.0...0.10.1