Commits on May 2, 2012
Commits on Jan 5, 2012
Commits on Nov 15, 2011
mkmurn now checks that at least one directory has been processed. Otherwise murncalc will attempt to pass a file with zero data points to murn. murncalc has been updated so that errors received from mkmurn are captured and passed through to STDERR.bjmorgan committed
Nov 15, 2011
Commits on Nov 14, 2011
mkmurn modified to alert the user if no energies are found in OUTCAR. This can happen if one of the subdirectories contains a job that has just restarted, overwriting an old OUTCAR, but hasn't yet finished an ionic step. (previously this scenario caused a crash with a bunch of ruby errors).
`mkpotcar` has been modified to remove the hard coded reference to the VASP directory containing the POTCAR pseudopotentials. This is now expected to be stored in a shell environment variable $POTCARDIR If the desired POTCAR directories are not present in $POTCARDIR then the directory contents are listed using a separate utility `lspotcar`