diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 4bcedaf889..dd09855b74 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -28,7 +28,14 @@ QS/regtest-spgr-id spglib HP-DFT xTB/regtest-tblite-gfn1-periodic tblite spglib xTB/regtest-tblite-ipea1 tblite -xTB/regtest-tblite-gfn2 tblite spglib +xTB/regtest-tblite-gfn2-basic tblite +xTB/regtest-tblite-gfn2-mol-force tblite +xTB/regtest-tblite-gfn2-spin tblite +xTB/regtest-tblite-gfn2-solvers tblite +xTB/regtest-tblite-gfn2-periodic-fd tblite +xTB/regtest-tblite-gfn2-kpoints tblite spglib +xTB/regtest-tblite-gfn2-kp-stress tblite spglib +xTB/regtest-tblite-gfn2-lowdim tblite spglib xTB/regtest-tblite-gfn1 tblite QS/regtest-hf-3c libint !ifx Fist/regtest-ace ace diff --git a/tests/xTB/regtest-tblite-gfn2/CH2O_gfn2.inp b/tests/xTB/regtest-tblite-gfn2-basic/CH2O_gfn2.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/CH2O_gfn2.inp rename to tests/xTB/regtest-tblite-gfn2-basic/CH2O_gfn2.inp diff --git a/tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_reference_cli_lone.inp b/tests/xTB/regtest-tblite-gfn2-basic/CH2O_gfn2_reference_cli_lone.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_reference_cli_lone.inp rename to tests/xTB/regtest-tblite-gfn2-basic/CH2O_gfn2_reference_cli_lone.inp diff --git a/tests/xTB/regtest-tblite-gfn2/COBe_gfn2.inp b/tests/xTB/regtest-tblite-gfn2-basic/COBe_gfn2.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/COBe_gfn2.inp rename to tests/xTB/regtest-tblite-gfn2-basic/COBe_gfn2.inp diff --git a/tests/xTB/regtest-tblite-gfn2/H2SO4_gfn2.inp b/tests/xTB/regtest-tblite-gfn2-basic/H2SO4_gfn2.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/H2SO4_gfn2.inp rename to tests/xTB/regtest-tblite-gfn2-basic/H2SO4_gfn2.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2.inp b/tests/xTB/regtest-tblite-gfn2-basic/N2_gfn2.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2.inp rename to tests/xTB/regtest-tblite-gfn2-basic/N2_gfn2.inp diff --git a/tests/xTB/regtest-tblite-gfn2/NH3_gfn2.inp b/tests/xTB/regtest-tblite-gfn2-basic/NH3_gfn2.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/NH3_gfn2.inp rename to tests/xTB/regtest-tblite-gfn2-basic/NH3_gfn2.inp diff --git a/tests/xTB/regtest-tblite-gfn2-basic/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2-basic/TEST_FILES.toml new file mode 100644 index 0000000000..e6360645ab --- /dev/null +++ b/tests/xTB/regtest-tblite-gfn2-basic/TEST_FILES.toml @@ -0,0 +1,13 @@ +# 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 +"CH2O_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299848}] +"COBe_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-6.6920408600}] +"H2SO4_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-20.535208593}] +"NH3_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-4.4259996366}] +"N2_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}] +"CH2O_gfn2_reference_cli_lone.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299847}, + {matcher="XTB_reference_cli_failed"}] +#EOF diff --git a/tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_kp_debug.inp b/tests/xTB/regtest-tblite-gfn2-kp-stress/Ar_fcc_gfn2_kp_debug.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_kp_debug.inp rename to tests/xTB/regtest-tblite-gfn2-kp-stress/Ar_fcc_gfn2_kp_debug.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_kp_spglib_backend_debug.inp b/tests/xTB/regtest-tblite-gfn2-kp-stress/Ar_fcc_gfn2_kp_spglib_backend_debug.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_kp_spglib_backend_debug.inp rename to tests/xTB/regtest-tblite-gfn2-kp-stress/Ar_fcc_gfn2_kp_spglib_backend_debug.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2_cp2k_kp_stress.inp b/tests/xTB/regtest-tblite-gfn2-kp-stress/N2_gfn2_cp2k_kp_stress.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2_cp2k_kp_stress.inp rename to tests/xTB/regtest-tblite-gfn2-kp-stress/N2_gfn2_cp2k_kp_stress.inp diff --git a/tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_kp_debug.inp b/tests/xTB/regtest-tblite-gfn2-kp-stress/O2_gfn2_uks_kp_debug.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_kp_debug.inp rename to tests/xTB/regtest-tblite-gfn2-kp-stress/O2_gfn2_uks_kp_debug.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_333_stress.inp b/tests/xTB/regtest-tblite-gfn2-kp-stress/Si_gfn2_kp_333_stress.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_333_stress.inp rename to tests/xTB/regtest-tblite-gfn2-kp-stress/Si_gfn2_kp_333_stress.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_stress.inp b/tests/xTB/regtest-tblite-gfn2-kp-stress/Si_gfn2_kp_stress.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_stress.inp rename to tests/xTB/regtest-tblite-gfn2-kp-stress/Si_gfn2_kp_stress.inp diff --git a/tests/xTB/regtest-tblite-gfn2-kp-stress/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2-kp-stress/TEST_FILES.toml new file mode 100644 index 0000000000..51eab29672 --- /dev/null +++ b/tests/xTB/regtest-tblite-gfn2-kp-stress/TEST_FILES.toml @@ -0,0 +1,20 @@ +# 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 +"Si_gfn2_kp_stress.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=2}] +"Si_gfn2_kp_333_stress.inp" = [{matcher="DEBUG_stress_sum", tol=2.0E-5, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=6}] +"N2_gfn2_cp2k_kp_stress.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-6, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=4}] +"O2_gfn2_uks_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}, + {matcher="DEBUG_force_sum", tol=5.0E-6, ref=0.0000000}] +"Ar_fcc_gfn2_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000}, + {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=4}] +"Ar_fcc_gfn2_kp_spglib_backend_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000}, + {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=4}] +#EOF diff --git a/tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_kpsym.inp b/tests/xTB/regtest-tblite-gfn2-kpoints/Si_gfn2_kp_kpsym.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_kpsym.inp rename to tests/xTB/regtest-tblite-gfn2-kpoints/Si_gfn2_kp_kpsym.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_spglib_backend.inp b/tests/xTB/regtest-tblite-gfn2-kpoints/Si_gfn2_kp_spglib_backend.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_spglib_backend.inp rename to tests/xTB/regtest-tblite-gfn2-kpoints/Si_gfn2_kp_spglib_backend.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_spglib_shifted.inp b/tests/xTB/regtest-tblite-gfn2-kpoints/Si_gfn2_kp_spglib_shifted.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Si_gfn2_kp_spglib_shifted.inp rename to tests/xTB/regtest-tblite-gfn2-kpoints/Si_gfn2_kp_spglib_shifted.inp diff --git a/tests/xTB/regtest-tblite-gfn2-kpoints/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2-kpoints/TEST_FILES.toml new file mode 100644 index 0000000000..0e3faa58ad --- /dev/null +++ b/tests/xTB/regtest-tblite-gfn2-kpoints/TEST_FILES.toml @@ -0,0 +1,14 @@ +# 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 +"Si_gfn2_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611194}, + {matcher="N_special_kpoints", tol=0.0, ref=4}] +"Si_gfn2_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611194}, + {matcher="N_special_kpoints", tol=0.0, ref=4}] +"Si_gfn2_kp_spglib_shifted.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611193}, + {matcher="N_special_kpoints", tol=0.0, ref=4}] +"Zn_fcc_gfn2_kp_k290.inp" = [{matcher="E_total", tol=1.0E-8, ref=-0.52857489142004}, + {matcher="N_special_kpoints", tol=0.0, ref=4}] +#EOF diff --git a/tests/xTB/regtest-tblite-gfn2/Zn_fcc_gfn2_kp_k290.inp b/tests/xTB/regtest-tblite-gfn2-kpoints/Zn_fcc_gfn2_kp_k290.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Zn_fcc_gfn2_kp_k290.inp rename to tests/xTB/regtest-tblite-gfn2-kpoints/Zn_fcc_gfn2_kp_k290.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Ar2_chain_gfn2_x_kp_debug.inp b/tests/xTB/regtest-tblite-gfn2-lowdim/Ar2_chain_gfn2_x_kp_debug.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar2_chain_gfn2_x_kp_debug.inp rename to tests/xTB/regtest-tblite-gfn2-lowdim/Ar2_chain_gfn2_x_kp_debug.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Ar2_chain_gfn2_y_kp_debug.inp b/tests/xTB/regtest-tblite-gfn2-lowdim/Ar2_chain_gfn2_y_kp_debug.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar2_chain_gfn2_y_kp_debug.inp rename to tests/xTB/regtest-tblite-gfn2-lowdim/Ar2_chain_gfn2_y_kp_debug.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Ar_layer_gfn2_xz_kp_debug.inp b/tests/xTB/regtest-tblite-gfn2-lowdim/Ar_layer_gfn2_xz_kp_debug.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar_layer_gfn2_xz_kp_debug.inp rename to tests/xTB/regtest-tblite-gfn2-lowdim/Ar_layer_gfn2_xz_kp_debug.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Ar_layer_gfn2_yz_kp_debug.inp b/tests/xTB/regtest-tblite-gfn2-lowdim/Ar_layer_gfn2_yz_kp_debug.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar_layer_gfn2_yz_kp_debug.inp rename to tests/xTB/regtest-tblite-gfn2-lowdim/Ar_layer_gfn2_yz_kp_debug.inp diff --git a/tests/xTB/regtest-tblite-gfn2-lowdim/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2-lowdim/TEST_FILES.toml new file mode 100644 index 0000000000..aba7590a36 --- /dev/null +++ b/tests/xTB/regtest-tblite-gfn2-lowdim/TEST_FILES.toml @@ -0,0 +1,22 @@ +# 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 +"Ar_layer_gfn2_xz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000}, + {matcher="DEBUG_periodic_stress_sum", tol=5.0E-5, ref=0.0000000}, + {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=2}] +"Ar_layer_gfn2_yz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000}, + {matcher="DEBUG_periodic_stress_sum", tol=5.0E-5, ref=0.0000000}, + {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=2}] +"Ar2_chain_gfn2_x_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}, + {matcher="DEBUG_periodic_stress_sum", tol=5.0E-6, ref=0.0000000}, + {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=1}] +"Ar2_chain_gfn2_y_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}, + {matcher="DEBUG_periodic_stress_sum", tol=5.0E-6, ref=0.0000000}, + {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000}, + {matcher="N_special_kpoints", tol=0.0, ref=1}] +#EOF diff --git a/tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_force.inp b/tests/xTB/regtest-tblite-gfn2-mol-force/CH2O_gfn2_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_force.inp rename to tests/xTB/regtest-tblite-gfn2-mol-force/CH2O_gfn2_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_force_cp2k_mixer.inp b/tests/xTB/regtest-tblite-gfn2-mol-force/CH2O_gfn2_force_cp2k_mixer.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_force_cp2k_mixer.inp rename to tests/xTB/regtest-tblite-gfn2-mol-force/CH2O_gfn2_force_cp2k_mixer.inp diff --git a/tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_stress.inp b/tests/xTB/regtest-tblite-gfn2-mol-force/CH2O_gfn2_stress.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_stress.inp rename to tests/xTB/regtest-tblite-gfn2-mol-force/CH2O_gfn2_stress.inp diff --git a/tests/xTB/regtest-tblite-gfn2/COBe_gfn2_force.inp b/tests/xTB/regtest-tblite-gfn2-mol-force/COBe_gfn2_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/COBe_gfn2_force.inp rename to tests/xTB/regtest-tblite-gfn2-mol-force/COBe_gfn2_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Hg2Cl2_gfn2_force.inp b/tests/xTB/regtest-tblite-gfn2-mol-force/Hg2Cl2_gfn2_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Hg2Cl2_gfn2_force.inp rename to tests/xTB/regtest-tblite-gfn2-mol-force/Hg2Cl2_gfn2_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2-mol-force/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2-mol-force/TEST_FILES.toml new file mode 100644 index 0000000000..61ea630172 --- /dev/null +++ b/tests/xTB/regtest-tblite-gfn2-mol-force/TEST_FILES.toml @@ -0,0 +1,11 @@ +# 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 +"CH2O_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] +"CH2O_gfn2_force_cp2k_mixer.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] +"CH2O_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-7, ref=0.0000000}] +"COBe_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] +"Hg2Cl2_gfn2_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}] +#EOF diff --git a/tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_force.inp b/tests/xTB/regtest-tblite-gfn2-periodic-fd/Ar_fcc_gfn2_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_force.inp rename to tests/xTB/regtest-tblite-gfn2-periodic-fd/Ar_fcc_gfn2_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_stress.inp b/tests/xTB/regtest-tblite-gfn2-periodic-fd/Ar_fcc_gfn2_stress.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_stress.inp rename to tests/xTB/regtest-tblite-gfn2-periodic-fd/Ar_fcc_gfn2_stress.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Si_gfn2_asym_fd_stress.inp b/tests/xTB/regtest-tblite-gfn2-periodic-fd/Si_gfn2_asym_fd_stress.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Si_gfn2_asym_fd_stress.inp rename to tests/xTB/regtest-tblite-gfn2-periodic-fd/Si_gfn2_asym_fd_stress.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Si_gfn2_fd_force.inp b/tests/xTB/regtest-tblite-gfn2-periodic-fd/Si_gfn2_fd_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Si_gfn2_fd_force.inp rename to tests/xTB/regtest-tblite-gfn2-periodic-fd/Si_gfn2_fd_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2/Si_gfn2_fd_stress.inp b/tests/xTB/regtest-tblite-gfn2-periodic-fd/Si_gfn2_fd_stress.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Si_gfn2_fd_stress.inp rename to tests/xTB/regtest-tblite-gfn2-periodic-fd/Si_gfn2_fd_stress.inp diff --git a/tests/xTB/regtest-tblite-gfn2-periodic-fd/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2-periodic-fd/TEST_FILES.toml new file mode 100644 index 0000000000..7a200c2bd2 --- /dev/null +++ b/tests/xTB/regtest-tblite-gfn2-periodic-fd/TEST_FILES.toml @@ -0,0 +1,13 @@ +# 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 +"Ar_fcc_gfn2_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}] +"Ar_fcc_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}] +"Si_gfn2_fd_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}] +"Si_gfn2_fd_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}] +# Low-symmetry periodic GFN2/tblite stress diagnostic enabled on this branch. +# DEBUG_STRESS_TENSOR matches the final finite-difference cell, whose symmetry is lower. +"Si_gfn2_asym_fd_stress.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}] +#EOF diff --git a/tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_ls.inp b/tests/xTB/regtest-tblite-gfn2-solvers/Ar_fcc_gfn2_ls.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/Ar_fcc_gfn2_ls.inp rename to tests/xTB/regtest-tblite-gfn2-solvers/Ar_fcc_gfn2_ls.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2_ls.inp b/tests/xTB/regtest-tblite-gfn2-solvers/N2_gfn2_ls.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2_ls.inp rename to tests/xTB/regtest-tblite-gfn2-solvers/N2_gfn2_ls.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2_ot.inp b/tests/xTB/regtest-tblite-gfn2-solvers/N2_gfn2_ot.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2_ot.inp rename to tests/xTB/regtest-tblite-gfn2-solvers/N2_gfn2_ot.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks_ls_cp2k_mixer.inp b/tests/xTB/regtest-tblite-gfn2-solvers/N2_gfn2_uks_ls_cp2k_mixer.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks_ls_cp2k_mixer.inp rename to tests/xTB/regtest-tblite-gfn2-solvers/N2_gfn2_uks_ls_cp2k_mixer.inp diff --git a/tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_ot.inp b/tests/xTB/regtest-tblite-gfn2-solvers/O2_gfn2_uks_ot.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_ot.inp rename to tests/xTB/regtest-tblite-gfn2-solvers/O2_gfn2_uks_ot.inp diff --git a/tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_xyz_ls_cp2k_mixer.inp b/tests/xTB/regtest-tblite-gfn2-solvers/O2_gfn2_uks_xyz_ls_cp2k_mixer.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_xyz_ls_cp2k_mixer.inp rename to tests/xTB/regtest-tblite-gfn2-solvers/O2_gfn2_uks_xyz_ls_cp2k_mixer.inp diff --git a/tests/xTB/regtest-tblite-gfn2-solvers/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2-solvers/TEST_FILES.toml new file mode 100644 index 0000000000..2cfc8ea67a --- /dev/null +++ b/tests/xTB/regtest-tblite-gfn2-solvers/TEST_FILES.toml @@ -0,0 +1,12 @@ +# 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 +"N2_gfn2_ot.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}] +"N2_gfn2_ls.inp" = [{matcher="M011", tol=1.0E-8, ref=-5.72892260298788}] +"N2_gfn2_uks_ls_cp2k_mixer.inp" = [{matcher="M011", tol=1.0E-8, ref=-5.72892260429441}] +"O2_gfn2_uks_ot.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.9319651546}] +"O2_gfn2_uks_xyz_ls_cp2k_mixer.inp" = [{matcher="M011", tol=1.0E-8, ref=-7.93196513956454}] +"Ar_fcc_gfn2_ls.inp" = [{matcher="M011", tol=5.0E-8, ref=-17.12154132132343}] +#EOF diff --git a/tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_uks_force.inp b/tests/xTB/regtest-tblite-gfn2-spin/CH2O_gfn2_uks_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_uks_force.inp rename to tests/xTB/regtest-tblite-gfn2-spin/CH2O_gfn2_uks_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks.inp b/tests/xTB/regtest-tblite-gfn2-spin/N2_gfn2_uks.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks.inp rename to tests/xTB/regtest-tblite-gfn2-spin/N2_gfn2_uks.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks_cp2k_mixer.inp b/tests/xTB/regtest-tblite-gfn2-spin/N2_gfn2_uks_cp2k_mixer.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks_cp2k_mixer.inp rename to tests/xTB/regtest-tblite-gfn2-spin/N2_gfn2_uks_cp2k_mixer.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks_cp2k_mixer_force.inp b/tests/xTB/regtest-tblite-gfn2-spin/N2_gfn2_uks_cp2k_mixer_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks_cp2k_mixer_force.inp rename to tests/xTB/regtest-tblite-gfn2-spin/N2_gfn2_uks_cp2k_mixer_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks_force.inp b/tests/xTB/regtest-tblite-gfn2-spin/N2_gfn2_uks_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/N2_gfn2_uks_force.inp rename to tests/xTB/regtest-tblite-gfn2-spin/N2_gfn2_uks_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_force.inp b/tests/xTB/regtest-tblite-gfn2-spin/O2_gfn2_uks_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_force.inp rename to tests/xTB/regtest-tblite-gfn2-spin/O2_gfn2_uks_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2/O2plus_gfn2_uks_cp2k_mixer.inp b/tests/xTB/regtest-tblite-gfn2-spin/O2plus_gfn2_uks_cp2k_mixer.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/O2plus_gfn2_uks_cp2k_mixer.inp rename to tests/xTB/regtest-tblite-gfn2-spin/O2plus_gfn2_uks_cp2k_mixer.inp diff --git a/tests/xTB/regtest-tblite-gfn2/O2plus_gfn2_uks_cp2k_mixer_force.inp b/tests/xTB/regtest-tblite-gfn2-spin/O2plus_gfn2_uks_cp2k_mixer_force.inp similarity index 100% rename from tests/xTB/regtest-tblite-gfn2/O2plus_gfn2_uks_cp2k_mixer_force.inp rename to tests/xTB/regtest-tblite-gfn2-spin/O2plus_gfn2_uks_cp2k_mixer_force.inp diff --git a/tests/xTB/regtest-tblite-gfn2-spin/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2-spin/TEST_FILES.toml new file mode 100644 index 0000000000..052333c91b --- /dev/null +++ b/tests/xTB/regtest-tblite-gfn2-spin/TEST_FILES.toml @@ -0,0 +1,14 @@ +# 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 +"CH2O_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] +"N2_gfn2_uks.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}] +"N2_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}] +"N2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] +"N2_gfn2_uks_cp2k_mixer_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] +"O2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] +"O2plus_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.26596846265160}] +"O2plus_gfn2_uks_cp2k_mixer_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] +#EOF diff --git a/tests/xTB/regtest-tblite-gfn2/TEST_FILES.toml b/tests/xTB/regtest-tblite-gfn2/TEST_FILES.toml deleted file mode 100644 index de73080ee5..0000000000 --- a/tests/xTB/regtest-tblite-gfn2/TEST_FILES.toml +++ /dev/null @@ -1,77 +0,0 @@ -# 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 -"CH2O_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299848}] -"COBe_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-6.6920408600}] -"H2SO4_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-20.535208593}] -"NH3_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-4.4259996366}] -"N2_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}] -"N2_gfn2_ot.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}] -"N2_gfn2_ls.inp" = [{matcher="M011", tol=1.0E-8, ref=-5.72892260298788}] -"N2_gfn2_uks.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}] -"N2_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}] -"N2_gfn2_uks_ls_cp2k_mixer.inp" = [{matcher="M011", tol=1.0E-8, ref=-5.72892260429441}] -"CH2O_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] -"CH2O_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] -"N2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] -"N2_gfn2_uks_cp2k_mixer_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] -"O2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] -"O2_gfn2_uks_ot.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.9319651546}] -"O2_gfn2_uks_xyz_ls_cp2k_mixer.inp" = [{matcher="M011", tol=1.0E-8, ref=-7.93196513956454}] -"O2plus_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.26596846265160}] -"O2plus_gfn2_uks_cp2k_mixer_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] -"CH2O_gfn2_force_cp2k_mixer.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] -"CH2O_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-7, ref=0.0000000}] -"CH2O_gfn2_reference_cli_lone.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299847}, - {matcher="XTB_reference_cli_failed"}] -"COBe_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}] -"Hg2Cl2_gfn2_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}] -"Si_gfn2_fd_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}] -"Si_gfn2_fd_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}] -# Low-symmetry periodic GFN2/tblite stress diagnostic enabled on this branch. -# DEBUG_STRESS_TENSOR matches the final finite-difference cell, whose symmetry is lower. -"Si_gfn2_asym_fd_stress.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}] -"Si_gfn2_kp_stress.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=2}] -"Si_gfn2_kp_333_stress.inp" = [{matcher="DEBUG_stress_sum", tol=2.0E-5, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=6}] -"N2_gfn2_cp2k_kp_stress.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-6, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=4}] -"O2_gfn2_uks_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}, - {matcher="DEBUG_force_sum", tol=5.0E-6, ref=0.0000000}] -"Si_gfn2_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611194}, - {matcher="N_special_kpoints", tol=0.0, ref=4}] -"Si_gfn2_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611194}, - {matcher="N_special_kpoints", tol=0.0, ref=4}] -"Si_gfn2_kp_spglib_shifted.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611193}, - {matcher="N_special_kpoints", tol=0.0, ref=4}] -"Zn_fcc_gfn2_kp_k290.inp" = [{matcher="E_total", tol=1.0E-8, ref=-0.52857489142004}, - {matcher="N_special_kpoints", tol=0.0, ref=4}] -"Ar_fcc_gfn2_ls.inp" = [{matcher="M011", tol=5.0E-8, ref=-17.12154132132343}] -"Ar_fcc_gfn2_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}] -"Ar_fcc_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}] -"Ar_fcc_gfn2_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000}, - {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=4}] -"Ar_fcc_gfn2_kp_spglib_backend_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000}, - {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=4}] -"Ar_layer_gfn2_xz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000}, - {matcher="DEBUG_periodic_stress_sum", tol=5.0E-5, ref=0.0000000}, - {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=2}] -"Ar2_chain_gfn2_x_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}, - {matcher="DEBUG_periodic_stress_sum", tol=5.0E-6, ref=0.0000000}, - {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=1}] -"Ar2_chain_gfn2_y_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}, - {matcher="DEBUG_periodic_stress_sum", tol=5.0E-6, ref=0.0000000}, - {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=1}] -"Ar_layer_gfn2_yz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000}, - {matcher="DEBUG_periodic_stress_sum", tol=5.0E-5, ref=0.0000000}, - {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000}, - {matcher="N_special_kpoints", tol=0.0, ref=2}] -#EOF