Activity

From 12/02/2019 to 12/31/2019

12/31/2019

06:17 pm Revision 76cb4d88 (dockonsurf): Sets the initial step number of the refinment calculation not to ...
Carles Marti
06:14 pm Bug #2706 (New): Initial step on relaunch calculation for refinement.
When carrying out the calculations for refinement of the adsorbed species structure, the restart file from the former... Carles Marti

12/30/2019

02:14 pm Support #2705 (New): mol to xyz
The script looks somewhat redundant with babel and/or rdkit.
Maybe the overall workflow could also be simplified?
h...
Stephan Steinmann

12/27/2019

06:31 pm Revision 5e7ff4c9 (dockonsurf): Once the adsorption input is typed the script puts itself to run ...
Carles Marti

12/26/2019

12:10 am Revision e195d9b7 (dockonsurf): Merge branch 'master' of http://forge.cbp.ens-lyon.fr/git/dockonsurf
Carles Marti
12:09 am Revision 89eb5a46 (dockonsurf): Changed the DockOnSurf_path location. Its location should now be ...
Carles Marti

12/19/2019

10:12 am Revision 349fe0eb (dockonsurf): Changed the DockOnSurf_path location. Its location should now be ...
Carles Marti
10:04 am Revision 3389cb7c (dockonsurf): Revert "Changed the DockOnSurf_path location variable to be a rel...
This reverts commit 5c78fefec772643d79cabc9f2e2bd8adbd42c33d. Carles Marti

12/18/2019

05:03 pm Revision 5c78fefe (dockonsurf): Changed the DockOnSurf_path location variable to be a relative path
Carles Marti

12/17/2019

10:05 am Revision 36f722bc (dockonsurf): Added the possibility to carry out coadsorption. By adding the -b...
Carles Marti

12/06/2019

06:33 pm Revision 5062664f (dockonsurf): Added temporary vim files to .gitignore (.swp files)
Carles Marti

12/05/2019

11:21 am Bug #2691 (New): Geometry optimization of the isolated molecule
The program doesn't notice when the geometry optimization of the isolated molecule doesn't converge. It proceeds to t... Carles Marti
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