Ligand Parameter Generator Based on
Jorgensen group's OPLS-AA/CM1A(-LBCC) FF
Created on Mon Feb 15 15:40:05 2016
@author: Leela S. Dodda leela.dodda@yale.edu
@author: William L. Jorgensen Lab
Actual Behavior
Temporary files always written to /tmp . This makes it impossible to run multiple LigParGen commands at once. It also causes complications when one exits mid-build (e.g., cntrl+C) and files are leftover and not cleaned up in /tmp that give errors or use old temp files on a subsequent build.
Desired behavior
Allow to export an environment variable (e.g., TMPDIR) that is used by LigParGen instead of /tmp .
This is a feature request
Issue Information
$ LigParGen -h usage: LigParGen [-h] [-r RESNAME] [-s SMILES] [-m MOL] [-p PDB] [-o {0,1,2,3}] [-c {0,-1,1,-2,2}] [-l]
Actual Behavior
Temporary files always written to /tmp . This makes it impossible to run multiple LigParGen commands at once. It also causes complications when one exits mid-build (e.g., cntrl+C) and files are leftover and not cleaned up in /tmp that give errors or use old temp files on a subsequent build.
Desired behavior
Allow to export an environment variable (e.g., TMPDIR) that is used by LigParGen instead of /tmp .