# 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
#      6 looks for the final energy of the MC simulation
#      for details see cp2k/tools/do_regtest
#
# The whole TMC analysis is tested, average values and sums of results
# testing the "stand alone" analysis tool
# first single calculations and then restarting
# create trajectory to analyse
TMC_ana_create_traj_without_ana.inp                    0
# density calculations
TMC_ana_density.inp                                   39    1.0E-14            0.13965929400215982
# radial distribution function
TMC_ana_G_R.inp                                       39    3.5E-03            0.00512119420581984
# classical dipole moment writing out TMC restart file (no ana restart file)
TMC_ana_dip_cl.inp                                     0
# calculating the root mean squared deviation from the last cell and the average
TMC_ana_deviation.inp                                 39    3.5E-02            0.76812571375286065
# all together for the restart case, creating the analysis input file
TMC_ana_all.inp                                       39    3.5E-02            0.76812571375286065
# creating a not analyzed trajectory
TMC_ana_extend_trajectory.inp                          0
# restarting with existing analysis restart file
TMC_ana_restart.inp                                   39    3.5E-02            0.75766069922260437
#EOF
