diff --git a/tests/LIBTEST/TEST_FILES.toml b/tests/LIBTEST/TEST_FILES.toml deleted file mode 100644 index c4c339a2bb..0000000000 --- a/tests/LIBTEST/TEST_FILES.toml +++ /dev/null @@ -1,47 +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 -# see regtest/TEST_FILES -"test_01.inp" = [] -"test_02.inp" = [] -"test_pw.inp" = [] -"test_pw_02.inp" = [] -"test_pw_03.inp" = [] -"test_pw_04.inp" = [] -"test_pw_05.inp" = [] -"test_cp_fm_gemm_01.inp" = [] -"test_cp_fm_gemm_02.inp" = [] -"eig.inp" = [] - -"dbcsr_mm_blas.inp" = [] -"dbcsr_multistack.inp" = [] -"dbcsr_types.inp" = [] -"dbcsr_blocks_01.inp" = [{matcher="M058", tol=1.0E-14, ref=20978908949.261906}] -"dbcsr_blocks_02.inp" = [{matcher="M058", tol=1.0E-14, ref=21229174127.238159}] -"dbcsr_blocks_03.inp" = [{matcher="M058", tol=1.0E-14, ref=21561533688.640675}] -"dbcsr_blocks_04.inp" = [{matcher="M058", tol=1.0E-14, ref=21304439095.77774}] -"dbcsr_blocks_05.inp" = [{matcher="M058", tol=1.0E-14, ref=21455488291.450737}] -"dbcsr_blocks_06.inp" = [{matcher="M058", tol=1.0E-14, ref=165599.60719889530}] -"dbcsr_types_01.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] -"dbcsr_types_02.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] -"dbcsr_types_03.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] -"dbcsr_types_04.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] -"dbcsr_types_05.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] -"dbcsr_io_1.inp" = [] -"dbcsr_order_N.inp" = [{matcher="M058", tol=1.0E-14, ref=1910924.8949438382}] - -"dbm_blocks_01.inp" = [{matcher="M058", tol=5.0E-14, ref=20978908949.261906}] -"dbm_blocks_02.inp" = [{matcher="M058", tol=5.0E-14, ref=21229174127.238159}] -"dbm_blocks_03.inp" = [{matcher="M058", tol=5.0E-14, ref=21561533688.640675}] -"dbm_blocks_04.inp" = [{matcher="M058", tol=5.0E-14, ref=21304439095.77774}] -"dbm_blocks_05.inp" = [{matcher="M058", tol=5.0E-14, ref=21455488291.450737}] -"dbm_blocks_06.inp" = [{matcher="M058", tol=5.0E-14, ref=165599.60719889530}] -"dbm_order_N.inp" = [{matcher="M058", tol=5.0E-14, ref=1910924.8949438382}] - -"test_eri_mme_accuracy.inp" = [] -"test_eri_mme_accuracy_longrange.inp" = [] -"test_eri_mme_accuracy_yukawa.inp" = [] -"test_eri_mme_performance.inp" = [] -"test_minimax.inp" = [] -"test_shg_integrals_01.inp" = [] -"test_shg_integrals_02.inp" = [] -#EOF diff --git a/tests/LIBTEST/dbcsr/TEST_FILES.toml b/tests/LIBTEST/dbcsr/TEST_FILES.toml new file mode 100644 index 0000000000..83175378cf --- /dev/null +++ b/tests/LIBTEST/dbcsr/TEST_FILES.toml @@ -0,0 +1,18 @@ +"dbcsr_mm_blas.inp" = [] +"dbcsr_multistack.inp" = [] +"dbcsr_types.inp" = [] +"dbcsr_blocks_01.inp" = [{matcher="M058", tol=1.0E-14, ref=20978908949.261906}] +"dbcsr_blocks_02.inp" = [{matcher="M058", tol=1.0E-14, ref=21229174127.238159}] +"dbcsr_blocks_03.inp" = [{matcher="M058", tol=1.0E-14, ref=21561533688.640675}] +"dbcsr_blocks_04.inp" = [{matcher="M058", tol=1.0E-14, ref=21304439095.77774}] +"dbcsr_blocks_05.inp" = [{matcher="M058", tol=1.0E-14, ref=21455488291.450737}] +"dbcsr_blocks_06.inp" = [{matcher="M058", tol=1.0E-14, ref=165599.60719889530}] +"dbcsr_types_01.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_types_02.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_types_03.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_types_04.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_types_05.inp" = [{matcher="M058", tol=1.0E-14, ref=215164151.09111807}] +"dbcsr_io_1.inp" = [] +"dbcsr_order_N.inp" = [{matcher="M058", tol=1.0E-14, ref=1910924.8949438382}] + +#EOF diff --git a/tests/LIBTEST/dbcsr_blocks_01.inp b/tests/LIBTEST/dbcsr/dbcsr_blocks_01.inp similarity index 100% rename from tests/LIBTEST/dbcsr_blocks_01.inp rename to tests/LIBTEST/dbcsr/dbcsr_blocks_01.inp diff --git a/tests/LIBTEST/dbcsr_blocks_02.inp b/tests/LIBTEST/dbcsr/dbcsr_blocks_02.inp similarity index 100% rename from tests/LIBTEST/dbcsr_blocks_02.inp rename to tests/LIBTEST/dbcsr/dbcsr_blocks_02.inp diff --git a/tests/LIBTEST/dbcsr_blocks_03.inp b/tests/LIBTEST/dbcsr/dbcsr_blocks_03.inp similarity index 100% rename from tests/LIBTEST/dbcsr_blocks_03.inp rename to tests/LIBTEST/dbcsr/dbcsr_blocks_03.inp diff --git a/tests/LIBTEST/dbcsr_blocks_04.inp b/tests/LIBTEST/dbcsr/dbcsr_blocks_04.inp similarity index 100% rename from tests/LIBTEST/dbcsr_blocks_04.inp rename to tests/LIBTEST/dbcsr/dbcsr_blocks_04.inp diff --git a/tests/LIBTEST/dbcsr_blocks_05.inp b/tests/LIBTEST/dbcsr/dbcsr_blocks_05.inp similarity index 100% rename from tests/LIBTEST/dbcsr_blocks_05.inp rename to tests/LIBTEST/dbcsr/dbcsr_blocks_05.inp diff --git a/tests/LIBTEST/dbcsr_blocks_06.inp b/tests/LIBTEST/dbcsr/dbcsr_blocks_06.inp similarity index 100% rename from tests/LIBTEST/dbcsr_blocks_06.inp rename to tests/LIBTEST/dbcsr/dbcsr_blocks_06.inp diff --git a/tests/LIBTEST/dbcsr_io_1.inp b/tests/LIBTEST/dbcsr/dbcsr_io_1.inp similarity index 100% rename from tests/LIBTEST/dbcsr_io_1.inp rename to tests/LIBTEST/dbcsr/dbcsr_io_1.inp diff --git a/tests/LIBTEST/dbcsr_maxloc.inp b/tests/LIBTEST/dbcsr/dbcsr_maxloc.inp similarity index 100% rename from tests/LIBTEST/dbcsr_maxloc.inp rename to tests/LIBTEST/dbcsr/dbcsr_maxloc.inp diff --git a/tests/LIBTEST/dbcsr_mm_blas.inp b/tests/LIBTEST/dbcsr/dbcsr_mm_blas.inp similarity index 100% rename from tests/LIBTEST/dbcsr_mm_blas.inp rename to tests/LIBTEST/dbcsr/dbcsr_mm_blas.inp diff --git a/tests/LIBTEST/dbcsr_multistack.inp b/tests/LIBTEST/dbcsr/dbcsr_multistack.inp similarity index 100% rename from tests/LIBTEST/dbcsr_multistack.inp rename to tests/LIBTEST/dbcsr/dbcsr_multistack.inp diff --git a/tests/LIBTEST/dbcsr_order_N.inp b/tests/LIBTEST/dbcsr/dbcsr_order_N.inp similarity index 100% rename from tests/LIBTEST/dbcsr_order_N.inp rename to tests/LIBTEST/dbcsr/dbcsr_order_N.inp diff --git a/tests/LIBTEST/dbcsr_types.inp b/tests/LIBTEST/dbcsr/dbcsr_types.inp similarity index 100% rename from tests/LIBTEST/dbcsr_types.inp rename to tests/LIBTEST/dbcsr/dbcsr_types.inp diff --git a/tests/LIBTEST/dbcsr_types_01.inp b/tests/LIBTEST/dbcsr/dbcsr_types_01.inp similarity index 100% rename from tests/LIBTEST/dbcsr_types_01.inp rename to tests/LIBTEST/dbcsr/dbcsr_types_01.inp diff --git a/tests/LIBTEST/dbcsr_types_02.inp b/tests/LIBTEST/dbcsr/dbcsr_types_02.inp similarity index 100% rename from tests/LIBTEST/dbcsr_types_02.inp rename to tests/LIBTEST/dbcsr/dbcsr_types_02.inp diff --git a/tests/LIBTEST/dbcsr_types_03.inp b/tests/LIBTEST/dbcsr/dbcsr_types_03.inp similarity index 100% rename from tests/LIBTEST/dbcsr_types_03.inp rename to tests/LIBTEST/dbcsr/dbcsr_types_03.inp diff --git a/tests/LIBTEST/dbcsr_types_04.inp b/tests/LIBTEST/dbcsr/dbcsr_types_04.inp similarity index 100% rename from tests/LIBTEST/dbcsr_types_04.inp rename to tests/LIBTEST/dbcsr/dbcsr_types_04.inp diff --git a/tests/LIBTEST/dbcsr_types_05.inp b/tests/LIBTEST/dbcsr/dbcsr_types_05.inp similarity index 100% rename from tests/LIBTEST/dbcsr_types_05.inp rename to tests/LIBTEST/dbcsr/dbcsr_types_05.inp diff --git a/tests/LIBTEST/dbm/TEST_FILES.toml b/tests/LIBTEST/dbm/TEST_FILES.toml new file mode 100644 index 0000000000..a469aaff63 --- /dev/null +++ b/tests/LIBTEST/dbm/TEST_FILES.toml @@ -0,0 +1,9 @@ +"dbm_blocks_01.inp" = [{matcher="M058", tol=5.0E-14, ref=20978908949.261906}] +"dbm_blocks_02.inp" = [{matcher="M058", tol=5.0E-14, ref=21229174127.238159}] +"dbm_blocks_03.inp" = [{matcher="M058", tol=5.0E-14, ref=21561533688.640675}] +"dbm_blocks_04.inp" = [{matcher="M058", tol=5.0E-14, ref=21304439095.77774}] +"dbm_blocks_05.inp" = [{matcher="M058", tol=5.0E-14, ref=21455488291.450737}] +"dbm_blocks_06.inp" = [{matcher="M058", tol=5.0E-14, ref=165599.60719889530}] +"dbm_order_N.inp" = [{matcher="M058", tol=5.0E-14, ref=1910924.8949438382}] + +#EOF diff --git a/tests/LIBTEST/dbm_blocks_01.inp b/tests/LIBTEST/dbm/dbm_blocks_01.inp similarity index 100% rename from tests/LIBTEST/dbm_blocks_01.inp rename to tests/LIBTEST/dbm/dbm_blocks_01.inp diff --git a/tests/LIBTEST/dbm_blocks_02.inp b/tests/LIBTEST/dbm/dbm_blocks_02.inp similarity index 100% rename from tests/LIBTEST/dbm_blocks_02.inp rename to tests/LIBTEST/dbm/dbm_blocks_02.inp diff --git a/tests/LIBTEST/dbm_blocks_03.inp b/tests/LIBTEST/dbm/dbm_blocks_03.inp similarity index 100% rename from tests/LIBTEST/dbm_blocks_03.inp rename to tests/LIBTEST/dbm/dbm_blocks_03.inp diff --git a/tests/LIBTEST/dbm_blocks_04.inp b/tests/LIBTEST/dbm/dbm_blocks_04.inp similarity index 100% rename from tests/LIBTEST/dbm_blocks_04.inp rename to tests/LIBTEST/dbm/dbm_blocks_04.inp diff --git a/tests/LIBTEST/dbm_blocks_05.inp b/tests/LIBTEST/dbm/dbm_blocks_05.inp similarity index 100% rename from tests/LIBTEST/dbm_blocks_05.inp rename to tests/LIBTEST/dbm/dbm_blocks_05.inp diff --git a/tests/LIBTEST/dbm_blocks_06.inp b/tests/LIBTEST/dbm/dbm_blocks_06.inp similarity index 100% rename from tests/LIBTEST/dbm_blocks_06.inp rename to tests/LIBTEST/dbm/dbm_blocks_06.inp diff --git a/tests/LIBTEST/dbm_order_N.inp b/tests/LIBTEST/dbm/dbm_order_N.inp similarity index 100% rename from tests/LIBTEST/dbm_order_N.inp rename to tests/LIBTEST/dbm/dbm_order_N.inp diff --git a/tests/LIBTEST/misc/TEST_FILES.toml b/tests/LIBTEST/misc/TEST_FILES.toml new file mode 100644 index 0000000000..77eee796a2 --- /dev/null +++ b/tests/LIBTEST/misc/TEST_FILES.toml @@ -0,0 +1,20 @@ +"test_01.inp" = [] +"test_02.inp" = [] +"test_pw.inp" = [] +"test_pw_02.inp" = [] +"test_pw_03.inp" = [] +"test_pw_04.inp" = [] +"test_pw_05.inp" = [] +"test_cp_fm_gemm_01.inp" = [] +"test_cp_fm_gemm_02.inp" = [] +"eig.inp" = [] + +"test_eri_mme_accuracy.inp" = [] +"test_eri_mme_accuracy_longrange.inp" = [] +"test_eri_mme_accuracy_yukawa.inp" = [] +"test_eri_mme_performance.inp" = [] +"test_minimax.inp" = [] +"test_shg_integrals_01.inp" = [] +"test_shg_integrals_02.inp" = [] + +#EOF diff --git a/tests/LIBTEST/eig.inp b/tests/LIBTEST/misc/eig.inp similarity index 100% rename from tests/LIBTEST/eig.inp rename to tests/LIBTEST/misc/eig.inp diff --git a/tests/LIBTEST/test_01.inp b/tests/LIBTEST/misc/test_01.inp similarity index 100% rename from tests/LIBTEST/test_01.inp rename to tests/LIBTEST/misc/test_01.inp diff --git a/tests/LIBTEST/test_02.inp b/tests/LIBTEST/misc/test_02.inp similarity index 100% rename from tests/LIBTEST/test_02.inp rename to tests/LIBTEST/misc/test_02.inp diff --git a/tests/LIBTEST/test_cp_fm_gemm_01.inp b/tests/LIBTEST/misc/test_cp_fm_gemm_01.inp similarity index 100% rename from tests/LIBTEST/test_cp_fm_gemm_01.inp rename to tests/LIBTEST/misc/test_cp_fm_gemm_01.inp diff --git a/tests/LIBTEST/test_cp_fm_gemm_02.inp b/tests/LIBTEST/misc/test_cp_fm_gemm_02.inp similarity index 100% rename from tests/LIBTEST/test_cp_fm_gemm_02.inp rename to tests/LIBTEST/misc/test_cp_fm_gemm_02.inp diff --git a/tests/LIBTEST/test_eri_mme_accuracy.inp b/tests/LIBTEST/misc/test_eri_mme_accuracy.inp similarity index 100% rename from tests/LIBTEST/test_eri_mme_accuracy.inp rename to tests/LIBTEST/misc/test_eri_mme_accuracy.inp diff --git a/tests/LIBTEST/test_eri_mme_accuracy_longrange.inp b/tests/LIBTEST/misc/test_eri_mme_accuracy_longrange.inp similarity index 100% rename from tests/LIBTEST/test_eri_mme_accuracy_longrange.inp rename to tests/LIBTEST/misc/test_eri_mme_accuracy_longrange.inp diff --git a/tests/LIBTEST/test_eri_mme_accuracy_yukawa.inp b/tests/LIBTEST/misc/test_eri_mme_accuracy_yukawa.inp similarity index 100% rename from tests/LIBTEST/test_eri_mme_accuracy_yukawa.inp rename to tests/LIBTEST/misc/test_eri_mme_accuracy_yukawa.inp diff --git a/tests/LIBTEST/test_eri_mme_performance.inp b/tests/LIBTEST/misc/test_eri_mme_performance.inp similarity index 100% rename from tests/LIBTEST/test_eri_mme_performance.inp rename to tests/LIBTEST/misc/test_eri_mme_performance.inp diff --git a/tests/LIBTEST/test_minimax.inp b/tests/LIBTEST/misc/test_minimax.inp similarity index 100% rename from tests/LIBTEST/test_minimax.inp rename to tests/LIBTEST/misc/test_minimax.inp diff --git a/tests/LIBTEST/test_pw.inp b/tests/LIBTEST/misc/test_pw.inp similarity index 100% rename from tests/LIBTEST/test_pw.inp rename to tests/LIBTEST/misc/test_pw.inp diff --git a/tests/LIBTEST/test_pw_02.inp b/tests/LIBTEST/misc/test_pw_02.inp similarity index 100% rename from tests/LIBTEST/test_pw_02.inp rename to tests/LIBTEST/misc/test_pw_02.inp diff --git a/tests/LIBTEST/test_pw_03.inp b/tests/LIBTEST/misc/test_pw_03.inp similarity index 100% rename from tests/LIBTEST/test_pw_03.inp rename to tests/LIBTEST/misc/test_pw_03.inp diff --git a/tests/LIBTEST/test_pw_04.inp b/tests/LIBTEST/misc/test_pw_04.inp similarity index 100% rename from tests/LIBTEST/test_pw_04.inp rename to tests/LIBTEST/misc/test_pw_04.inp diff --git a/tests/LIBTEST/test_pw_05.inp b/tests/LIBTEST/misc/test_pw_05.inp similarity index 100% rename from tests/LIBTEST/test_pw_05.inp rename to tests/LIBTEST/misc/test_pw_05.inp diff --git a/tests/LIBTEST/test_shg_integrals_01.inp b/tests/LIBTEST/misc/test_shg_integrals_01.inp similarity index 100% rename from tests/LIBTEST/test_shg_integrals_01.inp rename to tests/LIBTEST/misc/test_shg_integrals_01.inp diff --git a/tests/LIBTEST/test_shg_integrals_02.inp b/tests/LIBTEST/misc/test_shg_integrals_02.inp similarity index 100% rename from tests/LIBTEST/test_shg_integrals_02.inp rename to tests/LIBTEST/misc/test_shg_integrals_02.inp diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 47fbdb7704..83ad361b90 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -91,7 +91,9 @@ QS/regtest-sym-5 QS/regtest-cdft-diag QS/regtest-kp-hfx-ri-admm-2 libint !ifx QS/regtest-plus_u -LIBTEST +LIBTEST/dbcsr +LIBTEST/dbm +LIBTEST/misc QS/regtest-stda-force libint !ifx QS/regtest-ls-rtp QS/regtest-ot-1