Published February 10, 2022
| Version 0.10.6
Software
Open
nlesc-nano/CAT: CAT 0.10.6
Description
What's Changed
- ENH: Allow multiple values for the bulkiness latice spacing by @BvB93 in https://github.com/nlesc-nano/CAT/pull/233
- BUG: FIx an issue wherein optimized geometries were not correctly written to the .hdf5 file by @BvB93 in https://github.com/nlesc-nano/CAT/pull/234
- BUG: Ensure that the ligand is properly aligned after PLAMS optimizations by @BvB93 in https://github.com/nlesc-nano/CAT/pull/235
- ENH: When optimizing ligand conformations, fully relax the geometry before computing the cost function by @BvB93 in https://github.com/nlesc-nano/CAT/pull/237
- ENH: Improve the optimized geometries of linear ligands by @BvB93 in https://github.com/nlesc-nano/CAT/pull/238
- ENH: Add a new workflow for computing ligand cone angles by @BvB93 in https://github.com/nlesc-nano/CAT/pull/239
Full Changelog: https://github.com/nlesc-nano/CAT/compare/0.10.5...0.10.6
Files
nlesc-nano/CAT-0.10.6.zip
Files
(24.0 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/nlesc-nano/CAT/tree/0.10.6 (URL)