Added clause to avoid duplicate configurations when sampling over Euler angles.
Corrected bug, old name of internal angles function.
Revert "Set of changes allowing to record orientational sampling efficiency. Although not to be included in the productive version, interesting to have them recorded in VCS."
This reverts commit b25f77a4
Set of changes allowing to record orientational sampling efficiency. Although not to be included in the productive version, interesting to have them recorded in VCS.
Renamed chemcat angles routines to internal. Removed warnings when some of internal angles were not available as they were producing excessive verbosity on log file.
Corrected bug on check of initial values.
Improved efficiency in chemcat orientational sampling.
Corrected docstring.
Added the possibility to carry out screening on a single conformer specified in a file. Rename variables.
Changed warning message
Added random seed to EmbedMultipleConfs to enable reproducibility
Updated requirement for version of scikit-learn
Implemented actual commands for LSF scheduler
Avoid to compare an array with a str leading to a warning.
Corrected bug: Due to molecule prealignment the molecule adsorption center coordinates were not anymore in there right position.
Corrected a typo and added info about the most stable structure on the log mesages if refinement.py.
Removed Capitalization on job name as it led to misunderstandings
corrected bug: All warnings were treated as exceptions. Moved the warnings.filterwarnings("error") inside get_exemplars_affty function to make only the AffinityPropagation warning to be caught as an exception and further registered in the log.
corrected bug: wrong assignement of norm_vect when set to 'auto'.
corrected bug: wrong import statement.
Catch AffinityPropagation warning and include it in the DockOnSurf logger.
Raise FileNotFoundError when no calculations finished normally.
Removed warning when dealing with non-3D molecules.
In align_molec, when the alignment center is at the baricenter of its neighbors, it uses the perpendicular vector to the nearest neighbor as target vector to align.
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