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CAT 0.8.1 #88

Merged

BvB93 merged 5 commits into master from devel

Feb 27, 2020

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BvB93 commented Feb 27, 2020

Added the optional.core.allignment keyword for determining how
ligands should be alligned with the core. Accepted values are "sphere" and "surface".
Ensure that part of the core-surface is accounted for when rotating ligands #87: Ensure that part of the core-surface is accounted for when rotating ligands.
Issue a warning when ligand atoms are too close when constructing QDs #85 & Fixed an issue where an incorrect offset was within _evaluate_distance() #86: Issue a warning when atoms are too close when constructing QDs.
Issue a warning when ligand atoms are too close when constructing QDs #85 & Fixed an issue where an incorrect offset was within _evaluate_distance() #86: Improved warning handling.

Bas van Beek added 5 commits

February 27, 2020 11:06


          Exposed plot_polyhedron()

bfbc7ab


          Added the optional.core.allignment keyword

95a0648


          Minor style improvements

5e7bea6


          Merge branch 'master' into devel

631d17b


          CAT 0.8.1

d059d0e

BvB93 added the enhancement label

BvB93 self-assigned this

BvB93 merged commit 37fd456 into master

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