2014-08-29 11:28 GMT-06:00 Jakub Krajniak <[email protected]>: > Dear, > > I tried to find it in documentation but without success. So I thought about > to run > some command at the begging of the step and at the end of it. That could be > any > bash/python/software piece of code. > > Is it possible with the current state of the code? Extra stuff after every step can be called as a post update / post add script.
Depending on how early you want to run it, you either have to overload a script or use pre_update hook (in the dev version), which is only used by the relative entropy method so far. In general to run custom script you will need to do the following (see manual for details): - create a script dir - add cg.inverse.scriptpath to your settings file. - point scriptpath to the above directory (use can use $PWD to refer to the maindir) - create a file "csg_table" inside this directory - add lines like pre_update ibi myscript.sh postupd magic myscript.sh - create myscript.sh - for postup/postadd script remember to add them to post_update/post_add list in the settings file $ csg_call -l will give you an idea what you can overload. Christoph > > Best, Jakub > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
