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CAT 0.10.6
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@BvB93 BvB93 released this 10 Feb 15:51
· 80 commits to master since this release
0.10.6
44111f0
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Learn about vigilant mode.

What's Changed

  • ENH: Allow multiple values for the bulkiness latice spacing by @BvB93 in #233
  • BUG: FIx an issue wherein optimized geometries were not correctly written to the .hdf5 file by @BvB93 in #234
  • BUG: Ensure that the ligand is properly aligned after PLAMS optimizations by @BvB93 in #235
  • ENH: When optimizing ligand conformations, fully relax the geometry before computing the cost function by @BvB93 in #237
  • ENH: Improve the optimized geometries of linear ligands by @BvB93 in #238
  • ENH: Add a new workflow for computing ligand cone angles by @BvB93 in #239

Full Changelog: 0.10.5...0.10.6

Contributors

BvB93
Assets 2
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