Commits on May 2, 2012
  1. @bjmorgan updated

    bjmorgan committed May 2, 2012
  2. @bjmorgan

    Added `checkmag`

    Added `checkmag`, a command line utility for easily extracting
    magnetisation data from OUTCAR.
    bjmorgan committed May 2, 2012
Commits on Jan 5, 2012
  1. @bjmorgan

    checkforce updated

    checkforce updated to cope with reading OUTCAR when no forces have yet
    been written to disk.
    bjmorgan committed Jan 5, 2012
Commits on Nov 15, 2011
  1. @bjmorgan

    Improved error handling

    mkmurn now checks that at least one directory has been processed.
    Otherwise murncalc will attempt to pass a file with zero data points to
    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
  1. @bjmorgan

    mkmurn updated

    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).
    bjmorgan committed Nov 14, 2011
  2. @bjmorgan

    README added

    Basic README added.
    bjmorgan committed Nov 14, 2011
  3. @bjmorgan

    Default POTCAR dir is now saved as $POTCARDIR environment variable

    `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`
    bjmorgan committed Nov 14, 2011
  4. @bjmorgan

    Initial commit

    First commit of all the VASP utilities I occasionally use.
    bjmorgan committed Nov 14, 2011