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Split regtest-tblite-gfn2 into several directories
This commit is contained in:
Growl
parent
b95bae9513
commit
38e670af18
54 changed files with 127 additions and 78 deletions
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@ -28,7 +28,14 @@ QS/regtest-spgr-id spglib
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HP-DFT
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xTB/regtest-tblite-gfn1-periodic tblite spglib
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xTB/regtest-tblite-ipea1 tblite
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xTB/regtest-tblite-gfn2 tblite spglib
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xTB/regtest-tblite-gfn2-basic tblite
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xTB/regtest-tblite-gfn2-mol-force tblite
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xTB/regtest-tblite-gfn2-spin tblite
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xTB/regtest-tblite-gfn2-solvers tblite
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xTB/regtest-tblite-gfn2-periodic-fd tblite
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xTB/regtest-tblite-gfn2-kpoints tblite spglib
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xTB/regtest-tblite-gfn2-kp-stress tblite spglib
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xTB/regtest-tblite-gfn2-lowdim tblite spglib
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xTB/regtest-tblite-gfn1 tblite
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QS/regtest-hf-3c libint !ifx
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Fist/regtest-ace ace
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13
tests/xTB/regtest-tblite-gfn2-basic/TEST_FILES.toml
Normal file
13
tests/xTB/regtest-tblite-gfn2-basic/TEST_FILES.toml
Normal file
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@ -0,0 +1,13 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"CH2O_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299848}]
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"COBe_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-6.6920408600}]
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"H2SO4_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-20.535208593}]
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"NH3_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-4.4259996366}]
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"N2_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
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"CH2O_gfn2_reference_cli_lone.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299847},
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{matcher="XTB_reference_cli_failed"}]
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#EOF
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20
tests/xTB/regtest-tblite-gfn2-kp-stress/TEST_FILES.toml
Normal file
20
tests/xTB/regtest-tblite-gfn2-kp-stress/TEST_FILES.toml
Normal file
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@ -0,0 +1,20 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"Si_gfn2_kp_stress.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=2}]
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"Si_gfn2_kp_333_stress.inp" = [{matcher="DEBUG_stress_sum", tol=2.0E-5, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=6}]
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"N2_gfn2_cp2k_kp_stress.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-6, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"O2_gfn2_uks_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=5.0E-6, ref=0.0000000}]
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"Ar_fcc_gfn2_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Ar_fcc_gfn2_kp_spglib_backend_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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#EOF
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14
tests/xTB/regtest-tblite-gfn2-kpoints/TEST_FILES.toml
Normal file
14
tests/xTB/regtest-tblite-gfn2-kpoints/TEST_FILES.toml
Normal file
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@ -0,0 +1,14 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"Si_gfn2_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611194},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Si_gfn2_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611194},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Si_gfn2_kp_spglib_shifted.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611193},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Zn_fcc_gfn2_kp_k290.inp" = [{matcher="E_total", tol=1.0E-8, ref=-0.52857489142004},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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#EOF
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22
tests/xTB/regtest-tblite-gfn2-lowdim/TEST_FILES.toml
Normal file
22
tests/xTB/regtest-tblite-gfn2-lowdim/TEST_FILES.toml
Normal file
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@ -0,0 +1,22 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"Ar_layer_gfn2_xz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000},
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{matcher="DEBUG_periodic_stress_sum", tol=5.0E-5, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=2}]
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"Ar_layer_gfn2_yz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000},
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{matcher="DEBUG_periodic_stress_sum", tol=5.0E-5, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=2}]
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"Ar2_chain_gfn2_x_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000},
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{matcher="DEBUG_periodic_stress_sum", tol=5.0E-6, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=1}]
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"Ar2_chain_gfn2_y_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000},
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{matcher="DEBUG_periodic_stress_sum", tol=5.0E-6, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=1}]
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#EOF
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11
tests/xTB/regtest-tblite-gfn2-mol-force/TEST_FILES.toml
Normal file
11
tests/xTB/regtest-tblite-gfn2-mol-force/TEST_FILES.toml
Normal file
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@ -0,0 +1,11 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"CH2O_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"CH2O_gfn2_force_cp2k_mixer.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"CH2O_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-7, ref=0.0000000}]
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"COBe_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"Hg2Cl2_gfn2_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
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#EOF
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13
tests/xTB/regtest-tblite-gfn2-periodic-fd/TEST_FILES.toml
Normal file
13
tests/xTB/regtest-tblite-gfn2-periodic-fd/TEST_FILES.toml
Normal file
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@ -0,0 +1,13 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"Ar_fcc_gfn2_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
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"Ar_fcc_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}]
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"Si_gfn2_fd_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
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"Si_gfn2_fd_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}]
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# Low-symmetry periodic GFN2/tblite stress diagnostic enabled on this branch.
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# DEBUG_STRESS_TENSOR matches the final finite-difference cell, whose symmetry is lower.
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"Si_gfn2_asym_fd_stress.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}]
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#EOF
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12
tests/xTB/regtest-tblite-gfn2-solvers/TEST_FILES.toml
Normal file
12
tests/xTB/regtest-tblite-gfn2-solvers/TEST_FILES.toml
Normal file
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@ -0,0 +1,12 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"N2_gfn2_ot.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
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"N2_gfn2_ls.inp" = [{matcher="M011", tol=1.0E-8, ref=-5.72892260298788}]
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"N2_gfn2_uks_ls_cp2k_mixer.inp" = [{matcher="M011", tol=1.0E-8, ref=-5.72892260429441}]
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"O2_gfn2_uks_ot.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.9319651546}]
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"O2_gfn2_uks_xyz_ls_cp2k_mixer.inp" = [{matcher="M011", tol=1.0E-8, ref=-7.93196513956454}]
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"Ar_fcc_gfn2_ls.inp" = [{matcher="M011", tol=5.0E-8, ref=-17.12154132132343}]
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#EOF
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14
tests/xTB/regtest-tblite-gfn2-spin/TEST_FILES.toml
Normal file
14
tests/xTB/regtest-tblite-gfn2-spin/TEST_FILES.toml
Normal file
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@ -0,0 +1,14 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"CH2O_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"N2_gfn2_uks.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
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"N2_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
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"N2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"N2_gfn2_uks_cp2k_mixer_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"O2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"O2plus_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.26596846265160}]
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"O2plus_gfn2_uks_cp2k_mixer_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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#EOF
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@ -1,77 +0,0 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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"CH2O_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299848}]
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"COBe_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-6.6920408600}]
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"H2SO4_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-20.535208593}]
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"NH3_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-4.4259996366}]
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"N2_gfn2.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
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"N2_gfn2_ot.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
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"N2_gfn2_ls.inp" = [{matcher="M011", tol=1.0E-8, ref=-5.72892260298788}]
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"N2_gfn2_uks.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
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"N2_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
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"N2_gfn2_uks_ls_cp2k_mixer.inp" = [{matcher="M011", tol=1.0E-8, ref=-5.72892260429441}]
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"CH2O_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"CH2O_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"N2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"N2_gfn2_uks_cp2k_mixer_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"O2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"O2_gfn2_uks_ot.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.9319651546}]
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"O2_gfn2_uks_xyz_ls_cp2k_mixer.inp" = [{matcher="M011", tol=1.0E-8, ref=-7.93196513956454}]
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"O2plus_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.26596846265160}]
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"O2plus_gfn2_uks_cp2k_mixer_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"CH2O_gfn2_force_cp2k_mixer.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"CH2O_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-7, ref=0.0000000}]
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"CH2O_gfn2_reference_cli_lone.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299847},
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{matcher="XTB_reference_cli_failed"}]
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"COBe_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
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"Hg2Cl2_gfn2_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
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"Si_gfn2_fd_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
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"Si_gfn2_fd_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}]
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# Low-symmetry periodic GFN2/tblite stress diagnostic enabled on this branch.
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# DEBUG_STRESS_TENSOR matches the final finite-difference cell, whose symmetry is lower.
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"Si_gfn2_asym_fd_stress.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}]
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"Si_gfn2_kp_stress.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=2}]
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"Si_gfn2_kp_333_stress.inp" = [{matcher="DEBUG_stress_sum", tol=2.0E-5, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=6}]
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"N2_gfn2_cp2k_kp_stress.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-6, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"O2_gfn2_uks_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=5.0E-6, ref=0.0000000}]
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"Si_gfn2_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611194},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Si_gfn2_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611194},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Si_gfn2_kp_spglib_shifted.inp" = [{matcher="E_total", tol=1.0E-8, ref=-13.65663936611193},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Zn_fcc_gfn2_kp_k290.inp" = [{matcher="E_total", tol=1.0E-8, ref=-0.52857489142004},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Ar_fcc_gfn2_ls.inp" = [{matcher="M011", tol=5.0E-8, ref=-17.12154132132343}]
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"Ar_fcc_gfn2_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
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"Ar_fcc_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}]
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"Ar_fcc_gfn2_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Ar_fcc_gfn2_kp_spglib_backend_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
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{matcher="N_special_kpoints", tol=0.0, ref=4}]
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"Ar_layer_gfn2_xz_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000},
|
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{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
|
||||
Loading…
Add table
Add a link
Reference in a new issue