Releases · nlesc-nano/nano-CAT

What's Changed

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

Full Changelog: 0.7.1...0.7.2