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Implemented the automatic generation of POTCAR files.
Implemented the possibility to chose the surface H acceptors
Implemented Chemcat Angles
A maximum number of jobs can be set to, not only the pending ones, but now also the running ones.
Changed min_confs option name to pre_opt which accept a turn_false_answer, uff and mmff.
Implemented the possibility to dissociatie H atoms
Added punctuation marks at the end of every log messages.
Allow 'surf_norm_vect' to accept the shortcut values '-x' '-y' '-z' equivalent to [-1, 0, 0] [0, -1, 0] [0, 0, -1] respectively. Changed When min_coll_height is not False collision is checked only by checking the height of the atoms.
Updated tests for reading norm_vect
Changed input option from collision_bottom_z to collision_bottom
Included surf_file, molec_neigh_ctrs and surf_norm_vect as input parameters
str2list accepts float numbers if it is called with the func=float argument.
Added tests for the reading of subm_script and project_name options. Changed tests/isolated.inp to tests/cp2k.inp as its content is irrelevant for testing. Reformated the import of modules in the test.
Check if the input file of the code used for calculations is readable by the relevant library. Removed project_name from the mandatory options in Global.
Removed non used options from input and added new option on tests
Revert "Changed rmsd for rms"
This reverts commit 5571316d
Extended gen_confs documentation and incorporated the possibility to choose whether molecule conformers should be minimum energy conformers or not.
Changed rmsd for rms
Included, the necessity to specify the molecule file to be adsorbed, in the input.
Included tests to the implemented functions to check new commits don't mess things up