# 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
#Periodic calculation
"crys_per_qmmm.inp"                     = [{matcher="E_total", tol=7e-12, ref=-0.08375440741138}]
"crys_per_qmmm_anal.inp"                = [{matcher="E_total", tol=4e-11, ref=-0.03306937253896}]
"crys_per_qmmm_spln.inp"                = [{matcher="E_total", tol=4e-11, ref=-0.03306936689191}]
# none calculation + periodic -> switch off periodic
"crys_per_qmmm_none.inp"                = [{matcher="E_total", tol=7e-12, ref=-0.08375440741161}]
# check zero of the potential for charged QM systems
"acn-qmmm-re.inp"                       = [{matcher="E_total", tol=1e-12, ref=-14.78831974755122}]
# check a qm/mm nasty topology
"acn-conn-1.inp"                        = [{matcher="E_total", tol=4e-09, ref=-291.88277947852032}]
"wat_nacl.inp"                          = [{matcher="M011", tol=2e-13, ref=-16.691503876246994}]
#EOF
