From 9bef18172839b6bcbd4aea41c808e50fde75005c Mon Sep 17 00:00:00 2001 From: Frederick Stein <43850145+fstein93@users.noreply.github.com> Date: Mon, 6 Jun 2022 17:45:56 +0200 Subject: [PATCH] Split test directory (#2147) --- .../TEST_FILES | 2 +- .../CH.xyz | 0 .../H2O_gas.xyz | 0 .../H2O_grad_blksize.inp | 0 .../H2O_grad_gpw.inp | 0 .../H2O_grad_mme.inp | 0 .../H2O_grad_ri-hfx.inp | 0 .../H2_H2_no_freeHFX.inp | 0 .../H2_MP2_debug.inp | 0 .../HF_dipole.inp | 0 tests/QS/regtest-mp2-grad-1/TEST_FILES | 8 ++++++++ tests/QS/regtest-mp2-grad-2/CH.xyz | 5 +++++ .../CH_dyn_screen.inp | 0 .../H2O_MD_mme.inp | 0 tests/QS/regtest-mp2-grad-2/H2O_gas.xyz | 5 +++++ .../MOM_MP2_geoopt.inp | 0 .../O2_dyn.inp | 0 .../O2_dyn_mme.inp | 0 .../O2_dyn_ri-hfx.inp | 0 tests/QS/regtest-mp2-grad-2/TEST_FILES | 7 +++++++ tests/QS/regtest-mp2-grad-solvers/H2O_gas.xyz | 5 +++++ .../H2O_grad_cg.inp | 0 .../H2O_grad_cg_enforce.inp | 0 .../H2O_grad_cg_recalc.inp | 0 .../H2O_grad_pr.inp | 0 .../H2O_grad_richardson.inp | 0 .../H2O_grad_sd.inp | 0 tests/QS/regtest-mp2-grad-solvers/TEST_FILES | 7 +++++++ tests/QS/regtest-mp2-grad/TEST_FILES | 20 ------------------- tests/TEST_DIRS | 4 +++- 30 files changed, 41 insertions(+), 22 deletions(-) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/CH.xyz (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/H2O_gas.xyz (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/H2O_grad_blksize.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/H2O_grad_gpw.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/H2O_grad_mme.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/H2O_grad_ri-hfx.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/H2_H2_no_freeHFX.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/H2_MP2_debug.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-1}/HF_dipole.inp (100%) create mode 100644 tests/QS/regtest-mp2-grad-1/TEST_FILES create mode 100644 tests/QS/regtest-mp2-grad-2/CH.xyz rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-2}/CH_dyn_screen.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-2}/H2O_MD_mme.inp (100%) create mode 100644 tests/QS/regtest-mp2-grad-2/H2O_gas.xyz rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-2}/MOM_MP2_geoopt.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-2}/O2_dyn.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-2}/O2_dyn_mme.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-2}/O2_dyn_ri-hfx.inp (100%) create mode 100644 tests/QS/regtest-mp2-grad-2/TEST_FILES create mode 100644 tests/QS/regtest-mp2-grad-solvers/H2O_gas.xyz rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-solvers}/H2O_grad_cg.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-solvers}/H2O_grad_cg_enforce.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-solvers}/H2O_grad_cg_recalc.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-solvers}/H2O_grad_pr.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-solvers}/H2O_grad_richardson.inp (100%) rename tests/QS/{regtest-mp2-grad => regtest-mp2-grad-solvers}/H2O_grad_sd.inp (100%) create mode 100644 tests/QS/regtest-mp2-grad-solvers/TEST_FILES delete mode 100644 tests/QS/regtest-mp2-grad/TEST_FILES diff --git a/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES index 4ac950e8df..cebcd5d3f8 100644 --- a/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES @@ -1,3 +1,3 @@ H2O_tpss_mp2.inp 11 4e-09 -17.159885409843870 -CH_tpss_mp2.inp 11 6e-09 -7.570243568596605 +CH_tpss_mp2.inp 11 7e-09 -7.570243568596605 #EOF diff --git a/tests/QS/regtest-mp2-grad/CH.xyz b/tests/QS/regtest-mp2-grad-1/CH.xyz similarity index 100% rename from tests/QS/regtest-mp2-grad/CH.xyz rename to tests/QS/regtest-mp2-grad-1/CH.xyz diff --git a/tests/QS/regtest-mp2-grad/H2O_gas.xyz b/tests/QS/regtest-mp2-grad-1/H2O_gas.xyz similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_gas.xyz rename to tests/QS/regtest-mp2-grad-1/H2O_gas.xyz diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_blksize.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_blksize.inp rename to tests/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp rename to tests/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_mme.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_mme.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_mme.inp rename to tests/QS/regtest-mp2-grad-1/H2O_grad_mme.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_ri-hfx.inp b/tests/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_ri-hfx.inp rename to tests/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp diff --git a/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp b/tests/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp rename to tests/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp diff --git a/tests/QS/regtest-mp2-grad/H2_MP2_debug.inp b/tests/QS/regtest-mp2-grad-1/H2_MP2_debug.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2_MP2_debug.inp rename to tests/QS/regtest-mp2-grad-1/H2_MP2_debug.inp diff --git a/tests/QS/regtest-mp2-grad/HF_dipole.inp b/tests/QS/regtest-mp2-grad-1/HF_dipole.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/HF_dipole.inp rename to tests/QS/regtest-mp2-grad-1/HF_dipole.inp diff --git a/tests/QS/regtest-mp2-grad-1/TEST_FILES b/tests/QS/regtest-mp2-grad-1/TEST_FILES new file mode 100644 index 0000000000..b04cf57d64 --- /dev/null +++ b/tests/QS/regtest-mp2-grad-1/TEST_FILES @@ -0,0 +1,8 @@ +H2O_grad_mme.inp 11 7e-09 -16.766973026874989 +H2O_grad_gpw.inp 11 7e-08 -16.990048927268898 +HF_dipole.inp 11 7e-08 -24.660454660161022 +H2_H2_no_freeHFX.inp 11 2e-13 -2.307710999246907 +H2_MP2_debug.inp 11 1e-10 -1.146241031776471 +H2O_grad_ri-hfx.inp 11 7e-09 -16.764370375058888 +H2O_grad_blksize.inp 11 7e-08 -16.990048927268898 +#EOF diff --git a/tests/QS/regtest-mp2-grad-2/CH.xyz b/tests/QS/regtest-mp2-grad-2/CH.xyz new file mode 100644 index 0000000000..de39fd746d --- /dev/null +++ b/tests/QS/regtest-mp2-grad-2/CH.xyz @@ -0,0 +1,5 @@ + 2 + + C 0.000 0.000 0.300 + H 0.000 1.173 0.000 + diff --git a/tests/QS/regtest-mp2-grad/CH_dyn_screen.inp b/tests/QS/regtest-mp2-grad-2/CH_dyn_screen.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/CH_dyn_screen.inp rename to tests/QS/regtest-mp2-grad-2/CH_dyn_screen.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_MD_mme.inp b/tests/QS/regtest-mp2-grad-2/H2O_MD_mme.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_MD_mme.inp rename to tests/QS/regtest-mp2-grad-2/H2O_MD_mme.inp diff --git a/tests/QS/regtest-mp2-grad-2/H2O_gas.xyz b/tests/QS/regtest-mp2-grad-2/H2O_gas.xyz new file mode 100644 index 0000000000..d1b6342153 --- /dev/null +++ b/tests/QS/regtest-mp2-grad-2/H2O_gas.xyz @@ -0,0 +1,5 @@ + 3 + + O 0.000000 0.000000 -0.111000 + H 0.000000 -0.744000 0.495000 + H 0.000000 0.744000 0.495000 diff --git a/tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp b/tests/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp rename to tests/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp diff --git a/tests/QS/regtest-mp2-grad/O2_dyn.inp b/tests/QS/regtest-mp2-grad-2/O2_dyn.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/O2_dyn.inp rename to tests/QS/regtest-mp2-grad-2/O2_dyn.inp diff --git a/tests/QS/regtest-mp2-grad/O2_dyn_mme.inp b/tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/O2_dyn_mme.inp rename to tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp diff --git a/tests/QS/regtest-mp2-grad/O2_dyn_ri-hfx.inp b/tests/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/O2_dyn_ri-hfx.inp rename to tests/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp diff --git a/tests/QS/regtest-mp2-grad-2/TEST_FILES b/tests/QS/regtest-mp2-grad-2/TEST_FILES new file mode 100644 index 0000000000..cc7be2f6b8 --- /dev/null +++ b/tests/QS/regtest-mp2-grad-2/TEST_FILES @@ -0,0 +1,7 @@ +O2_dyn.inp 11 2e-11 -31.519148246527102 +O2_dyn_mme.inp 72 1e-8 0.50585576 +CH_dyn_screen.inp 11 2e-04 -5.700371305153854 +MOM_MP2_geoopt.inp 11 4e-06 -13.969926262647746 +H2O_MD_mme.inp 11 1e-10 -17.056807598425291 +O2_dyn_ri-hfx.inp 11 1e-10 -31.518511363027905 +#EOF diff --git a/tests/QS/regtest-mp2-grad-solvers/H2O_gas.xyz b/tests/QS/regtest-mp2-grad-solvers/H2O_gas.xyz new file mode 100644 index 0000000000..d1b6342153 --- /dev/null +++ b/tests/QS/regtest-mp2-grad-solvers/H2O_gas.xyz @@ -0,0 +1,5 @@ + 3 + + O 0.000000 0.000000 -0.111000 + H 0.000000 -0.744000 0.495000 + H 0.000000 0.744000 0.495000 diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_cg.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_cg.inp rename to tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_cg_enforce.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_cg_enforce.inp rename to tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_cg_recalc.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_cg_recalc.inp rename to tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_pr.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_pr.inp rename to tests/QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_richardson.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_richardson.inp rename to tests/QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_sd.inp b/tests/QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp similarity index 100% rename from tests/QS/regtest-mp2-grad/H2O_grad_sd.inp rename to tests/QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp diff --git a/tests/QS/regtest-mp2-grad-solvers/TEST_FILES b/tests/QS/regtest-mp2-grad-solvers/TEST_FILES new file mode 100644 index 0000000000..edee729cd3 --- /dev/null +++ b/tests/QS/regtest-mp2-grad-solvers/TEST_FILES @@ -0,0 +1,7 @@ +H2O_grad_cg.inp 11 8e-08 -16.990048927268898 +H2O_grad_sd.inp 11 7e-08 -16.990048927268898 +H2O_grad_pr.inp 11 7e-08 -16.990048927268898 +H2O_grad_richardson.inp 11 7e-08 -16.990050972059652 +H2O_grad_cg_enforce.inp 11 8e-08 -16.990048927268898 +H2O_grad_cg_recalc.inp 11 7e-08 -16.990048927268898 +#EOF diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES deleted file mode 100644 index c2b338e31b..0000000000 --- a/tests/QS/regtest-mp2-grad/TEST_FILES +++ /dev/null @@ -1,20 +0,0 @@ -H2O_grad_mme.inp 11 7e-09 -16.766973026874989 -H2O_grad_gpw.inp 11 7e-08 -16.990048927268898 -HF_dipole.inp 11 7e-08 -24.660454660161022 -H2_H2_no_freeHFX.inp 11 2e-13 -2.307710999246907 -O2_dyn.inp 11 2e-11 -31.519148246527102 -O2_dyn_mme.inp 72 1e-8 0.50585576 -CH_dyn_screen.inp 11 2e-04 -5.700371305153854 -MOM_MP2_geoopt.inp 11 4e-06 -13.969926262647746 -H2O_MD_mme.inp 11 1e-10 -17.056807598425291 -H2_MP2_debug.inp 11 1e-10 -1.146241031776471 -H2O_grad_ri-hfx.inp 11 7e-09 -16.764370375058888 -O2_dyn_ri-hfx.inp 11 1e-10 -31.518511363027905 -H2O_grad_blksize.inp 11 7e-08 -16.990048927268898 -H2O_grad_cg.inp 11 7e-08 -16.990048927268898 -H2O_grad_sd.inp 11 7e-08 -16.990048927268898 -H2O_grad_pr.inp 11 7e-08 -16.990048927268898 -H2O_grad_richardson.inp 11 7e-08 -16.990050972059652 -H2O_grad_cg_enforce.inp 11 7e-08 -16.990048927268898 -H2O_grad_cg_recalc.inp 11 7e-08 -16.990048927268898 -#EOF diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 52305b5512..adc1c07641 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -3,6 +3,8 @@ # Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks # in case a new directory is added just add it at the top of the list.. # the order will be regularly checked and modified... +QS/regtest-mp2-grad-2 libint +QS/regtest-mp2-grad-solvers libint QS/regtest-rpa-cubic-scaling libint QS/regtest-rpa-cubic-scaling-2 libint QS/regtest-double-hybrid-stress-numer-laplace libxc @@ -101,7 +103,7 @@ Fist/regtest-7-1 QMMM/SE/regtest-force-mixing QS/regtest-gpw-8 QS/regtest-ot -QS/regtest-mp2-grad libint libvori +QS/regtest-mp2-grad-1 libint libvori QS/regtest-plus_u QS/regtest-gpw-3 QS/regtest-ps-implicit-1-3 fftw3