Activity

From 05/08/2020 to 06/06/2020

06/05/2020

12:08 pm DockOnSurf Revision 12001182 (dockonsurf): Reorganized job submission, every batch_q_sys submitting function...
Carles Marti

06/04/2020

06:30 pm DockOnSurf Revision 9324a38a (dockonsurf): Add hydrogen atoms before the conformer generation.
Carles Marti
05:02 pm DockOnSurf Revision 2dfa562f (dockonsurf): check_bak function checks if the target file_name is a directory ...
Carles Marti
04:59 pm DockOnSurf Revision 826f0462 (dockonsurf): Added hidden files to .gitignore and Changed Information displaye...
Carles Marti
11:58 am DockOnSurf Revision 8789b2e8 (dockonsurf): The .gitignore file does not ignore itself anymore.
Carles Marti
10:21 am DockOnSurf Revision a5f73b4c (dockonsurf): Unified all run_types inside the same function
Carles Marti
10:11 am DockOnSurf Revision bd573212 (dockonsurf): Added fallback value for project_name in dos_input.py. Included l...
Carles Marti

05/23/2020

08:42 pm DockOnSurf Revision 93dcefe7 (dockonsurf): Fix: the number of the submitted jobs now matches the number of c...
Carles Marti
08:08 pm DockOnSurf Revision 426c4e60 (dockonsurf): Wait for all jobs to finish.
Carles Marti
08:04 pm DockOnSurf Revision 670284be (dockonsurf): Changed get_queued_jobs_sge to get_jobs_status_sge which now retu...
Carles Marti
07:18 pm DockOnSurf Revision 277d1b39 (dockonsurf): Added init_dir variable
Carles Marti
07:14 pm DockOnSurf Revision 4933cb8a (dockonsurf): Changed the number of conformers for which to warn the user to be...
Carles Marti
06:54 pm DockOnSurf Revision 56b8b9aa (dockonsurf): Added cp2k.inp and cp2k.sub
Carles Marti
06:54 pm DockOnSurf Revision b05058e1 (dockonsurf): Check if 'COORD_FILE_NAME' is defined in CP2K input file, and if ...
Carles Marti
06:44 pm DockOnSurf Revision 597fccf0 (dockonsurf): Deleted test_confs_to_mol_list as now it is in test_formats.py.
Carles Marti
06:41 pm DockOnSurf Revision 4458d2b6 (dockonsurf): Added tests for 'confs_to_mol_list' and 'rdkit_mol_to_ase_atoms' ...
Carles Marti
06:40 pm DockOnSurf Revision 65039b51 (dockonsurf): Added tests for the reading of subm_script and project_name optio...
Carles Marti
06:36 pm DockOnSurf Revision 9510666f (dockonsurf): Added a warning when a mol object with more than one conformer is...
Carles Marti
06:34 pm DockOnSurf Revision bcc9ff75 (dockonsurf): Removed 'project_name' from the mandatory options
Carles Marti
06:32 pm DockOnSurf Revision c3cb279a (dockonsurf): The former create_bak_calc_dir function, now called check_bak, ha...
Carles Marti
06:22 pm DockOnSurf Revision 03fab2dd (dockonsurf): Check if the input file of the code used for calculations is read...
Carles Marti

05/20/2020

12:23 am DockOnSurf Revision 9fd1daa6 (dockonsurf): Removed non used options from input and added new option on tests
Carles Marti

05/19/2020

11:54 pm DockOnSurf Revision 7fd58762 (dockonsurf): Included 'project_name' on global mandatory options, corrected mi...
Carles Marti
11:02 pm DockOnSurf Revision 99afde40 (dockonsurf): Added the submission of jobs to the SGE batch queuing system
Carles Marti

05/18/2020

09:42 pm DockOnSurf Revision f3004731 (dockonsurf): Moved confs_to_mol_list function from isolated.py to formats.py m...
Carles Marti

05/11/2020

11:28 pm DockOnSurf Revision 8d08beb4 (dockonsurf): Changed logging of formats.py from info to debug severity level.
Carles Marti
11:27 pm DockOnSurf Revision fee6b1f6 (dockonsurf): Corrected argument of prep_iso and improved code documentation
Carles Marti
11:14 pm DockOnSurf Revision db7349af (dockonsurf): Raise an error if clustering does not converge
Carles Marti
11:14 pm DockOnSurf Revision 3d6a9d3c (dockonsurf): Created calculation.py module and moved prep_run from isolated.py...
Carles Marti
10:50 pm DockOnSurf Revision 680944e4 (dockonsurf): Included printing the number of conformers generated and reformat...
Carles Marti
09:27 pm DockOnSurf Revision fab7b517 (dockonsurf): Removed redundant UFF optimization, corrected type on conformer i...
Carles Marti
09:23 pm DockOnSurf Revision 15be7594 (dockonsurf): Changed import statements and added shebang to increase portability
Carles Marti

05/10/2020

11:48 pm DockOnSurf Revision a9b058a5 (dockonsurf): Extended documentation of run_isolated and prep_run
Carles Marti
11:29 pm DockOnSurf Revision fd33bfdb (dockonsurf): Implemented function to prepare the runs and reorganized the chec...
Carles Marti
08:10 pm DockOnSurf Revision 75325cc3 (dockonsurf): Implemented clustering for Affinity matrices
Carles Marti

05/09/2020

08:54 am DockOnSurf Revision 46a123ae (dockonsurf): Downgraded numpy to 1.16 for problems with libraries using it.
Carles Marti
08:53 am DockOnSurf Revision 54be2a9e (dockonsurf): Moved adapt_format to be available in all module and catching an ...
Carles Marti
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