# 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
#normal mode analysis
"H2-vib.inp"                            = [{matcher="Vib_freq", tol=9e-06, ref=3855.5249239999998},
                                           {matcher="Vib_frc_const", tol=1e-04, ref=0.567018}]
"H2-vib_tc.inp"                         = [{matcher="M062", tol=2e-05, ref=-5.75148845}]
"N2_raman.inp"                          = [{matcher="Vib_freq", tol=1e-05, ref=2662.743559},
                                           {matcher="Vib_frc_const", tol=1e-04, ref=3.757279}]
# test thermostats
"H2O-2.inp"                             = [{matcher="E_total", tol=3e-14, ref=-17.14619644944913}]
"H2O-3.inp"                             = [{matcher="E_total", tol=4e-14, ref=-17.14553123442895}]
"H2O-4.inp"                             = [{matcher="E_total", tol=3e-14, ref=-17.14677584577026}]
# core ham bug
"ZrO.inp"                               = [{matcher="E_total", tol=5e-14, ref=-62.20561057734427}]
# new xc routines
"Ar-12.inp"                             = [{matcher="E_total", tol=3e-13, ref=-21.042519995759061}]
"Ar-13.inp"                             = [{matcher="E_total", tol=8e-13, ref=-21.12624107439710}]
# Metadynamics and restart of metadynamics
#EOF
