# 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
#      for details see cp2k/tools/do_regtest
#
# Geometry optimisation
geo_opt_bfgs.inp 11
geo_opt_cg_2pnt.inp              11     2e-14
geo_opt_cg_fit.inp 11
geo_opt_cg_gold.inp 11
geo_opt_lbfgs.inp 11
# Direct cell optimisation (combined geometry and cell optimiser)
cell_opt_direct_bfgs.inp 11
cell_opt_direct_cg_2pnt.inp 11
cell_opt_direct_cg_gold.inp      11     2e-14
cell_opt_direct_lbfgs.inp 11 1E-11
# Cell optimisation
cell_opt_bfgs_geo_opt_bfgs.inp 11
cell_opt_bfgs_geo_opt_lbfgs.inp   11     8e-10
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp   11     1e-11
cell_opt_cg_2pnt_geo_opt_lbfgs.inp   11     2e-09
cell_opt_lbfgs_geo_opt_lbfgs.inp   11     4e-09
# Geometry optimisation using core-shell models
cs_geo_opt_bfgs.inp 11
cs_geo_opt_cg_2pnt.inp 11
cs_geo_opt_cg_fit.inp 11
cs_geo_opt_cg_gold.inp 11
cs_geo_opt_lbfgs.inp 11
# Direct cell optimisation using core-shell models
cs_cell_opt_direct_bfgs.inp 11
cs_cell_opt_direct_cg_2pnt.inp 11
cs_cell_opt_direct_cg_gold.inp   11     5e-11
cs_cell_opt_direct_lbfgs.inp 11
# Cell optimisation using core-shell models
cs_cell_opt_bfgs_geo_opt_bfgs.inp 11
cs_cell_opt_bfgs_geo_opt_lbfgs.inp   11     2e-08
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp   11     2e-12
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp   11     1e-09
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp   11     4e-09
# Test parsing of products
mc_cs_geo_opt_lbfgs.inp          11     2e-14
# Cell symmetry constraint
cell_sym_cubic.inp               11     1e-10
cell_sym_hexagonal.inp           11     4e-09
cell_sym_monoclinic.inp          11     3e-09
cell_sym_none.inp                11     4e-09
cell_sym_orthorhombic.inp 11 1E-11
cell_sym_rhombohedral.inp 11 1E-13
cell_sym_tetragonal_ab.inp       11     1e-09
cell_sym_tetragonal_ac.inp       11     2e-08
cell_sym_tetragonal_bc.inp 11 1E-13
cell_sym_tetragonal.inp          11     1e-09
cell_sym_triclinic.inp           11     2e-09
