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Pull requests list

Bump actions/checkout from 3 to 4 dependencies Pull requests that update a dependency file
#129 by dependabot bot was merged Sep 4, 2023 Loading…
1
BLD: Bump QMFlows to >=0.12.0
#128 by BvB93 was merged Sep 19, 2022 Loading…
1
ENH: Add a new ligand branching workflow enhancement New feature or request
#127 by BvB93 was merged Jun 30, 2022 Loading…
1
ENH: Do not abort fast-sigma computations if a crash is encountered for a single property enhancement New feature or request
#126 by BvB93 was merged Jun 7, 2022 Loading…
1
TST: Add more tests for the MD-ASA workflow Tests Updated the unit-tests
#125 by BvB93 was merged Mar 16, 2022 Loading…
1
TST: Add more tests for the MD-ASA workflow Tests Updated the unit-tests
#124 by BvB93 was closed Mar 16, 2022 • Draft
@BvB93
1
BUG: Fix two MD-ASA bugs bug Something isn't working
#123 by BvB93 was merged Mar 15, 2022 Loading…
@BvB93
1
BUG: Do not assume that Atom.properties.charge_float is set bug Something isn't working
#122 by BvB93 was merged Mar 14, 2022 Loading…
@BvB93
1
MAINT: Skip the pKa computation instead of raising for non-negative systems Maintenance Improvements to pre-existing features
#121 by BvB93 was merged Mar 11, 2022 Loading…
@BvB93
1
ENH: Specify bounds for the to-be optimized ligand vector when computing cone angles enhancement New feature or request
#120 by BvB93 was merged Feb 15, 2022 Loading…
1
TST: Add tests for the cone-angle remove_anchor_hydrogens keyword Tests Updated the unit-tests
#119 by BvB93 was merged Feb 14, 2022 Loading…
1
ENH: Add the remove_anchor_hydrogens option to the cone-angle workflow enhancement New feature or request
#118 by BvB93 was merged Feb 14, 2022 Loading…
1
ENH: Add a new workflow for computing ligand cone angles enhancement New feature or request
#117 by BvB93 was merged Feb 10, 2022 Loading…
1
ENH: Allow computing the bulkiness for multiple lattice spacing values enhancement New feature or request
#116 by BvB93 was merged Jan 25, 2022 Loading…
1
1
BUG: Fix the frequency analysis component of the BDE being incompatible with custom CP2K settings bug Something isn't working
#114 by BvB93 was merged Jan 21, 2022 Loading…
@BvB93
1
ENH: Add the option to optimize QDs and XYn-dissociated QDs in the dissociation workflow enhancement New feature or request
#113 by BvB93 was merged Jan 20, 2022 Loading…
1
TST: Add more tests for the BDE workflow Tests Updated the unit-tests
#112 by BvB93 was merged Jan 17, 2022 Loading…
1
BUG: FIxed an issue wherein the core_index option was not properly respected bug Something isn't working
#111 by BvB93 was merged Jan 14, 2022 Loading…
ENH: Apply qmflows templates when using the dissociation workflow enhancement New feature or request
#110 by BvB93 was merged Jan 13, 2022 Loading…
@BvB93
REL: Update master branch after release (0.7.1) release
#109 by BvB93 was merged Dec 2, 2021 Loading…
1
MAINT: Fix a documentation failure and deprecate usage of Molecule.get_formula Maintenance Improvements to pre-existing features
#108 by BvB93 was merged Dec 2, 2021 Loading…
1
REL: Release nano-CAT 0.7.0
#107 by BvB93 was merged Nov 17, 2021 Loading…
1
MAINT: Adapt to the new CAT anchor parsing input
#106 by BvB93 was merged Nov 15, 2021 Loading…
1
BLD: Bump the PLAMS minimum version to >= 1.5.1
#105 by BvB93 was merged Jul 29, 2021 Loading…
1
TST: Update the fast-bulkiness tests Tests Updated the unit-tests
#104 by BvB93 was merged Jun 9, 2021 Loading…
@BvB93
1
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