Activity

From 09/21/2020 to 10/20/2020

10/08/2020

01:59 pm Revision 61c578d1 (dockonsurf): Corrected bug when extracting the most stable conformer.
Carles Marti
12:20 pm Revision 61f71e3c (dockonsurf): Corrected bug when extracting the most stable conformer.
Carles Marti
11:42 am Revision 99c87fcc (dockonsurf): Changed log message of Unrecognized job.
Carles Marti

10/07/2020

09:52 am Revision 9cd032cf (dockonsurf): Implemented the possibility to exclude the molecule adsorption ce...
Carles Marti

10/05/2020

05:31 pm Revision fe91ddb2 (dockonsurf): Allow to customize adsorption height. Cleaned code.
Carles Marti
11:09 am Revision 365d5b9a (dockonsurf): Corrected bug when pre_opt was set to false, the default value of...
Carles Marti
10:51 am Revision 13731dc4 (dockonsurf): Corrected bug when reading a false value of use_molec_file.
Carles Marti

10/02/2020

03:38 pm Revision 07edc24f (dockonsurf): Unified the call of prep_cp2k for differ run_types
Carles Marti
03:33 pm Revision 1a158b9f (dockonsurf): Change project_name value in cp2k input to be the project_name va...
Carles Marti
03:14 pm Revision 609104e3 (dockonsurf): Updated keyword for turning on internal angles, from chemcat to i...
Carles Marti
03:03 pm Revision 5864c86e (dockonsurf): Added clause to avoid duplicate configurations when sampling over...
Carles Marti

09/30/2020

07:20 pm Revision d68dd4ad (dockonsurf): Corrected bug, old name of internal angles function.
Carles Marti
07:12 pm Revision cf40df1b (dockonsurf): Revert "Set of changes allowing to record orientational sampling ...
This reverts commit b25f77a4 Carles Marti
07:11 pm Revision b25f77a4 (dockonsurf): Set of changes allowing to record orientational sampling efficien...
Carles Marti
07:09 pm Revision 19727725 (dockonsurf): Renamed chemcat angles routines to internal. Removed warnings whe...
Carles Marti
04:30 pm Revision 8c519241 (dockonsurf): Corrected bug on check of initial values.
Carles Marti
03:32 pm Revision 9dca524b (dockonsurf): Improved efficiency in chemcat orientational sampling.
Carles Marti
03:27 pm Revision 5412d6ef (dockonsurf): Corrected docstring.
Carles Marti
03:25 pm Revision b75bf97d (dockonsurf): Added the possibility to carry out screening on a single conforme...
Carles Marti

09/29/2020

01:05 pm Revision f601942f (dockonsurf): Changed warning message
Carles Marti
12:30 pm Revision 9062afa6 (dockonsurf): Added random seed to EmbedMultipleConfs to enable reproducibility
Carles Marti
12:29 pm Revision 22cbac2b (dockonsurf): Updated requirement for version of scikit-learn
Carles Marti

09/28/2020

05:45 pm Revision 118974d5 (dockonsurf): Implemented actual commands for LSF scheduler
Carles Marti

09/22/2020

05:12 pm Revision 8279a51d (dockonsurf): Avoid to compare an array with a str leading to a warning.
Carles Marti
11:40 am Revision d8d92cfb (dockonsurf): Corrected bug: Due to molecule prealignment the molecule adsorpti...
Carles Marti
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