Nano-CAT

What's Changed REL: Update master branch after release (0.7.1) by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/109 ENH: Apply qmflows templates when using the dissociation workflow by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/110 BUG: FIxed an issue wherein the core_index option was not properly respected by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/111 TST: Add more tests for the BDE workflow by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/112 ENH: Add the option to optimize QDs and XYn-dissociated QDs in the dissociation workflow by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/113 BUG: Fix the frequency analysis component of the BDE being incompatible with custom CP2K settings by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/114 ENH: Allow computing the bulkiness for multiple lattice spacing values by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/116 ENH: Add a new workflow for computing ligand cone angles by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/117 ENH: Add the remove_anchor_hydrogens option to the cone-angle workflow by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/118 TST: Add tests for the cone-angle remove_anchor_hydrogens keyword by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/119 ENH: Specify bounds for the to-be optimized ligand vector when computing cone angles by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/120 MAINT: Skip the pKa computation instead of raising for non-negative systems by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/121 BUG: Do not assume that Atom.properties.charge_float is set by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/122 BUG: Fix two MD-ASA bugs by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/123 TST: Add more tests for the MD-ASA workflow by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/125 ENH: Do not abort fast-sigma computations if a crash is encountered for a single property by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/126 ENH: Add a new ligand branching workflow by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/127 Full Changelog: https://github.com/nlesc-nano/nano-CAT/compare/0.7.1...0.7.2If you use this software, please cite it as below