# 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                                 51    1.0E-14                       4.418290
CH3OH_periodic.inp                                    51    1.0E-14                       2.456029
graphite.inp                                          51    1.0E-14                      -1.073313
CH3OH_periodic_repeat.inp                             51    1.0E-14                      -4.871712
graphite_REPEAT.inp                                   51    1.0E-14                       0.006058
#EOF
