Activity

From 08/26/2020 to 09/24/2020

09/22/2020

11:40 am DockOnSurf Revision d8d92cfb (dockonsurf): Corrected bug: Due to molecule prealignment the molecule adsorpti...
Carles Marti

09/18/2020

01:49 pm DockOnSurf Revision 18970efd (dockonsurf): Corrected a typo and added info about the most stable structure o...
Carles Marti

09/17/2020

04:37 pm DockOnSurf Revision ca309a2c (dockonsurf): Removed Capitalization on job name as it led to misunderstandings
Carles Marti
02:30 pm DockOnSurf Revision 8e31f746 (dockonsurf): corrected bug: All warnings were treated as exceptions. Moved the...
Carles Marti
01:46 pm DockOnSurf Revision 39df9c43 (dockonsurf): corrected bug: wrong assignement of norm_vect when set to 'auto'.
Carles Marti
10:37 am DockOnSurf Revision 6d1bd296 (dockonsurf): corrected bug: wrong import statement.
Carles Marti
10:15 am DockOnSurf Revision d26885d3 (dockonsurf): corrected bug: wrong import statement.
Carles Marti
10:14 am DockOnSurf Revision f6431316 (dockonsurf): Catch AffinityPropagation warning and include it in the DockOnSur...
Carles Marti
09:05 am DockOnSurf Revision 0558b8f3 (dockonsurf): Raise FileNotFoundError when no calculations finished normally.
Carles Marti

09/16/2020

06:03 pm DockOnSurf Revision f02e613b (dockonsurf): Removed warning when dealing with non-3D molecules.
Carles Marti
02:08 pm DockOnSurf Revision e5faf87a (dockonsurf): In align_molec, when the alignment center is at the baricenter of...
Carles Marti
02:05 pm DockOnSurf Revision f16ebc80 (dockonsurf): Made the deletion of dummy atom more robust
Carles Marti

09/15/2020

06:38 pm DockOnSurf Revision 4918e2ad (dockonsurf): When sampling over euler angles, prealign molecules so that the n...
Carles Marti

09/14/2020

11:06 am DockOnSurf Revision d8110aeb (dockonsurf): Added log message to print the number of structures selected at t...
Carles Marti

09/11/2020

07:25 pm DockOnSurf Revision 587dca22 (dockonsurf): Added log register to output the normal vector to the surface at ...
Carles Marti
06:16 pm DockOnSurf Revision 9dcee788 (dockonsurf): Implemented automatic detection of normal vector to the adsorptio...
Carles Marti
06:14 pm DockOnSurf Revision d6da8693 (dockonsurf): Implemented automatic detection of normal vector to the adsorptio...
Carles Marti
10:32 am DockOnSurf Revision 70d3cf53 (dockonsurf): Corrected bug when comparing np.array with a list. Added TODO
Carles Marti
09:21 am DockOnSurf Revision b6b1b03e (dockonsurf): Implemented new way to specify maximum jobs on running/pending st...
Carles Marti

09/10/2020

11:28 am DockOnSurf Revision e8bebcca (dockonsurf): Implemented the possibility to check adsorbate-surface overlap wi...
Carles Marti
11:04 am DockOnSurf Revision 8b3d4772 (dockonsurf): Reformat file. inp_vars['relaunch_err'] is not retrieved as it's ...
Carles Marti
11:02 am DockOnSurf Revision f98ba5b0 (dockonsurf): When retrieving the min_coll_height value, the check of the surf_...
Carles Marti
10:58 am DockOnSurf Revision eef995b8 (dockonsurf): collision_threshold can hold False value.
Carles Marti
10:57 am DockOnSurf Revision cea7af64 (dockonsurf): get_surf_norm_vect returns a normalized vector.
Carles Marti
10:56 am DockOnSurf Revision 5f9f1400 (dockonsurf): check_expect_val accepts a custom message.
Carles Marti

09/09/2020

06:10 pm DockOnSurf Revision 21209d96 (dockonsurf): Allow max_structures to take False value and assign infinity
Carles Marti
05:56 pm DockOnSurf Revision c25aa299 (dockonsurf): Implemented the possibility to chose the surface H acceptors
Carles Marti
10:27 am DockOnSurf Revision 5261a07f (dockonsurf): Adapted error messages, reformat code for readability, removed TO...
Carles Marti
10:22 am DockOnSurf Revision bc703cab (dockonsurf): Implemented Periodic Boundary Conditions.
Carles Marti

09/03/2020

04:29 pm DockOnSurf Revision a98d4172 (dockonsurf): user definition of the maximum value of the helicopter rotation a...
Carles Marti
01:03 pm DockOnSurf Revision 7dd94df7 (dockonsurf): Implemented Chemcat Angles
Carles Marti

09/02/2020

11:26 am DockOnSurf Revision 74057014 (dockonsurf): Added TODOS
Carles Marti
11:24 am DockOnSurf Revision b516a1d6 (dockonsurf): Added the possibility to return the angle with the symbol if the ...
Carles Marti
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