nano-cat - Nano-CAT 0.7.2

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...0.7.2

- Python
Published by BvB93 over 3 years ago

nano-cat - Nano-CAT 0.7.1

What's Changed

• MAINT: Fix a documentation failure and deprecate usage of Molecule.get_formula by @BvB93 in https://github.com/nlesc-nano/nano-CAT/pull/108

Full Changelog: https://github.com/nlesc-nano/nano-CAT/compare/0.7.0...0.7.1

- Python
Published by BvB93 over 4 years ago

nano-cat - Nano-CAT 0.7.0

• Added a new fast-bulkiness workflow.
• Added a new COSMO-RS recipe.
• Various fixes.

- Python
Published by BvB93 over 4 years ago