# 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
#      for details see cp2k/tools/do_regtest
#
h2o_f01.inp                                                 1    1.0E-12             -17.04837834996800
h2o_f02.inp                                                 1    1.0E-12             -17.10271326121474
h2o_f03.inp                                                 1    1.0E-12             -17.00411157941168
h2o_f04.inp                                                 1    1.0E-12             -17.04707451944178
h2o_f05.inp                                                 1    1.0E-12             -17.24250915796103
h2o_f06.inp                                                 1    1.0E-12             -17.24250915829655
h2o_f07.inp                                                 1    1.0E-12             -17.23463662845554
h2o_f08a.inp                                                1    1.0E-12             -17.23033252463928
h2o_f08b.inp                                                1    1.0E-12             -17.23207360292983
CH2O_stda-xtb-s_virtual_shift.inp                          37    1.0E-06             0.779158E-01  
water_xTB_virtual_shift.inp                                37    1.0E-06             0.236164E+00 
#EOF
