Revert "Changed the DockOnSurf_path location variable to be a relative path"
This reverts commit 5c78fefec772643d79cabc9f2e2bd8adbd42c33d.
Changed the DockOnSurf_path location variable to be a relative path
Added the possibility to carry out coadsorption. By adding the -b option, when the surface file already contains an adsorbed molecule, it creates a box around it to prevent the second adsorbate to overlap the first.
Added temporary vim files to .gitignore (.swp files)
Now dockonsurf takes the geometry of the optimized most stable conformer; fixes #2676
Corrected a typo in the comments
Disabled the suppression of some restart files, while preserving the deletion of heavy bak files
Now it is possible to call dockonsurf.sh script with options. These include: Usage: dockonsurf [OPTION]=PATTERN -h, --help display this help text and exit. -q=NUM, --max-qw=NUM allows a maximum of NUM jobs on 'qw' status. -a, --only-ads carry out only adsorption part. -i, --only-isolated carry out only isolated molecules part. -r, --only-refinement carry out only refinement of adsorbed structure.
The check for running jobs has changed from checking the job name to checking the job num id.
fe_change.sh now expects a surface xyz file ended with a carriage return character
Changed sleep time from 300s to 30s
Deleted DockOnSurf_path in the index as it changes from user to user, to be included in the .gitignore
Initial files
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