Added # TODO for the formatation of the log file.
Added # TODO for the implementation of debug run.
Added variables for the chek of the job status in lsf. Added some comments and small code rearrangement.
Combined sub_sge and sub_lsf in a more generic function. Combined get_jobs_status_sge and get_jobs_status_lsf in a more generic function. Removed the dependency on gridtk.
Created necessary files for packaging for packaging purposes. Changed requirements.txt order.
Added blank line at the end of requirements.txt
Started implementing lsf jobs
Simplified and made more pythonic the random selection of configurations when the number of generated ones is larger than the 'max_structures' value.
Corrected log messages.
Reduced the molecule name length in the job_name.
Included extra arguments for the proper working of special atoms.
Added logging entries at the beginning and end of each section.
Modified documentation
Implemented refinement.py
Add a warning when identical structures appear as a bug tester.
Prevent identical configurations in Euler rotations
Allow the user to choose a maximum number of structures to generate for the screening.
Moved adorption height to be a function argument.
Implemented the possibility to dissociatie H atoms
Corrected bug, evaluation of surface alone neighbors and molecule alone neighbors is done when no collision height is specified.
Implemented add_special_atoms which Allows to use custom elements with symbols not in the periodic table.
Added punctuation marks at the end of every log messages.
Changed variable name cart_coords to cart_axes. Simplified the check if surface normal vector is a a pure cartesian axis.
Corrected bug: When the same coordinate of the surface normal vector and the position of the atom had different signs was leading to no collision while it should.
Implemented function to select conformers according to the value of passed magnitudes. Acceptable magnitudes are 'moi' and 'energy'. Added log register for the number of generated structures.
« Précédent 1 ... 5 6 7 8 9 ... 14 Suivant » (151-175/338) | Par page : 25, 50, 100
Formats disponibles : Atom