# 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
#
# dang-chang model
"H2O-dimer-dangchang.inp"               = [{matcher="M002", tol=1.0E-14, ref=-0.707149464407E-02}]
"H2OandI-dangchang.inp"                 = [{matcher="M002", tol=8e-12, ref=-2.64972264736}]
"deca_cg.inp"                           = [{matcher="M011", tol=1.0E-14, ref=-0.710872118265617}]
"deca_sc.inp"                           = [{matcher="M011", tol=2e-14, ref=-0.25277947127245998}]
"ethanol_cg.inp"                        = [{matcher="M011", tol=1.0E-14, ref=-0.092377428773621}]
"ethanol_sc.inp"                        = [{matcher="M011", tol=1.0E-14, ref=-0.092377428770884}]
"nacl_cg.inp"                           = [{matcher="M011", tol=6e-14, ref=-160.30385418395463}]
"nacl_sc.inp"                           = [{matcher="M011", tol=3e-14, ref=-160.30385418386331}]
"quartz_cg.inp"                         = [{matcher="M002", tol=1.0E-14, ref=11.0918194585}]
"quartz_sc.inp"                         = [{matcher="M002", tol=1.0E-14, ref=11.0918194602}]
#BMHFTD and inducible dipole damping
"flibe.inp"                             = [{matcher="M002", tol=1.0E-14, ref=-0.117512040363E+01}]
"fli_small1.inp"                        = [{matcher="M011", tol=1.0E-14, ref=1.310083443876858}]
"fli_small2.inp"                        = [{matcher="M011", tol=1.0E-14, ref=-0.280532103030175}]
"fli_small3.inp"                        = [{matcher="M011", tol=1.0E-14, ref=-0.204261021617205}]
"KCl.inp"                               = [{matcher="M011", tol=1.0E-14, ref=-24.179348645557010}]
# test printing of md trajectory with alias kind instead of element and read with reftraj
"H2O-dimer-dangchang-2.inp"             = [{matcher="M002", tol=1.0E-14, ref=-0.707149464407E-02}]
"H2O-dimer-ref.inp"                     = []
#EOF
