We have used a bash script that greps the ChemicalSpecies out of the fdf and copies them out of a central location. More specifically, we have our pseudos stored by functional and author (/share/apps/siesta/vps/lda/ca, /share/apps/siesta/vps/gga/rpbe, etc.). Our bash script also greps the functional and author from the fdf and copies them from these central locations to the working directory.
Daniel J. Backlund F. Marie Hall SimLife Center Texas Tech University Health Sciences Center [email protected] ________________________________________ From: Michael R. C. Williams [[email protected]] Sent: Friday, August 20, 2010 8:29 AM To: [email protected] Subject: [SIESTA-L] central location for pseudo-files? Hello all, Can anybody suggest an easy way to store pseudopotential files in one central folder rather than having a copy in the working directory? Is there an environmental variable that tells SIESTA where to look for pseudo files, or should I just resort to accomplishing this by scripting? (Probably by just copying pseudo files into the working directory at the start and then deleting them after the calculation). Many thanks, Mike
