Added special_atoms on the reading of 'use_molec_file'.
Removed TODO.
Corrected import statement.
Corrected error when creating creating files in configuration directories.
Raise an error if no configurations are generated at the Screening stage. Corrected fallback value of collision_threshold option in input file.
Corrected error when input file names contained the mandatory file name but it was not exactly the name (eg. 'INCAR-iso').
Implemented read coordinates and energies for vasp calculation.
Implemented check on finished vasp calculation.
molec_file supports POSCAR/CONTCAR files.
Added else clause for the scheduler/batch_quequing_system. Changed fallback values. Adjust docstrings, reformat code and other stylistic changes.
Implemented the possibility to run calculations with VASP.
Updated dockonsurf.inp sample file.
Included warnings in log file.
Removed TODO
Added track for isolated conformer in screening.py
Corrected bug when extracting the most stable conformer.
Changed log message of Unrecognized job.
Implemented the possibility to exclude the molecule adsorption center from the collision detection.
Allow to customize adsorption height. Cleaned code.
Corrected bug when pre_opt was set to false, the default value of force_field parameter, in pre_opt_confs function, was 'MMFF' (in capitals) while inside the function it was compared to 'mmff' (in lower).
Corrected bug when reading a false value of use_molec_file.
Unified the call of prep_cp2k for differ run_types
Change project_name value in cp2k input to be the project_name value in dockonsurf input plus the run_type.
Updated keyword for turning on internal angles, from chemcat to internal.
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