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Split test directory (#2147)

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Frederick Stein 2022-06-06 17:45:56 +02:00 • committed by GitHub
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30 changed files with 41 additions and 22 deletions
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2
tests/QS/regtest-double-hybrid-grad-numer-meta/TEST_FILES
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@ -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

0
tests/QS/regtest-mp2-grad/CH.xyz → tests/QS/regtest-mp2-grad-1/CH.xyz
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tests/QS/regtest-mp2-grad/H2O_gas.xyz → tests/QS/regtest-mp2-grad-1/H2O_gas.xyz
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tests/QS/regtest-mp2-grad/H2O_grad_blksize.inp → tests/QS/regtest-mp2-grad-1/H2O_grad_blksize.inp
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tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp → tests/QS/regtest-mp2-grad-1/H2O_grad_gpw.inp
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tests/QS/regtest-mp2-grad/H2O_grad_mme.inp → tests/QS/regtest-mp2-grad-1/H2O_grad_mme.inp
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tests/QS/regtest-mp2-grad/H2O_grad_ri-hfx.inp → tests/QS/regtest-mp2-grad-1/H2O_grad_ri-hfx.inp
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tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp → tests/QS/regtest-mp2-grad-1/H2_H2_no_freeHFX.inp
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tests/QS/regtest-mp2-grad/H2_MP2_debug.inp → tests/QS/regtest-mp2-grad-1/H2_MP2_debug.inp
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tests/QS/regtest-mp2-grad/HF_dipole.inp → tests/QS/regtest-mp2-grad-1/HF_dipole.inp
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tests/QS/regtest-mp2-grad-1/TEST_FILES Normal file
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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

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tests/QS/regtest-mp2-grad-2/CH.xyz Normal file
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2
C 0.000 0.000 0.300
H 0.000 1.173 0.000

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tests/QS/regtest-mp2-grad/CH_dyn_screen.inp → tests/QS/regtest-mp2-grad-2/CH_dyn_screen.inp
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tests/QS/regtest-mp2-grad/H2O_MD_mme.inp → tests/QS/regtest-mp2-grad-2/H2O_MD_mme.inp
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5
tests/QS/regtest-mp2-grad-2/H2O_gas.xyz Normal file
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@ -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

0
tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp → tests/QS/regtest-mp2-grad-2/MOM_MP2_geoopt.inp
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tests/QS/regtest-mp2-grad/O2_dyn.inp → tests/QS/regtest-mp2-grad-2/O2_dyn.inp
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tests/QS/regtest-mp2-grad/O2_dyn_mme.inp → tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp
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tests/QS/regtest-mp2-grad/O2_dyn_ri-hfx.inp → tests/QS/regtest-mp2-grad-2/O2_dyn_ri-hfx.inp
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tests/QS/regtest-mp2-grad-2/TEST_FILES Normal file
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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

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tests/QS/regtest-mp2-grad-solvers/H2O_gas.xyz Normal file
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3
O 0.000000 0.000000 -0.111000
H 0.000000 -0.744000 0.495000
H 0.000000 0.744000 0.495000

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tests/QS/regtest-mp2-grad/H2O_grad_cg.inp → tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg.inp
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tests/QS/regtest-mp2-grad/H2O_grad_cg_enforce.inp → tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_enforce.inp
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tests/QS/regtest-mp2-grad/H2O_grad_cg_recalc.inp → tests/QS/regtest-mp2-grad-solvers/H2O_grad_cg_recalc.inp
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tests/QS/regtest-mp2-grad/H2O_grad_pr.inp → tests/QS/regtest-mp2-grad-solvers/H2O_grad_pr.inp
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tests/QS/regtest-mp2-grad/H2O_grad_richardson.inp → tests/QS/regtest-mp2-grad-solvers/H2O_grad_richardson.inp
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tests/QS/regtest-mp2-grad/H2O_grad_sd.inp → tests/QS/regtest-mp2-grad-solvers/H2O_grad_sd.inp
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tests/QS/regtest-mp2-grad-solvers/TEST_FILES Normal file
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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

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tests/QS/regtest-mp2-grad/TEST_FILES
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@ -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

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tests/TEST_DIRS
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@ -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