# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
#      1 compares the last total energy in the file
#      51 compare to the RESP charge on atom with index 1
#      for details see cp2k/tools/do_regtest
# RESP fitting
"CH3OH_nonperiodic.inp"                 = [{matcher="M051", tol=1.0E-14, ref=4.418290}]
"CH3OH_periodic.inp"                    = [{matcher="M051", tol=1.0E-14, ref=2.456029}]
"graphite.inp"                          = [{matcher="M051", tol=1.0E-14, ref=-1.073313}]
"CH3OH_periodic_repeat.inp"             = [{matcher="M051", tol=1.0E-14, ref=-4.871712}]
"graphite_REPEAT.inp"                   = [{matcher="M051", tol=1.0E-14, ref=0.006058}]
#EOF
