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Check python modules before adding self-healing tests. #5150

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merged 1 commit into from
Aug 27, 2024
Merged

Check python modules before adding self-healing tests. #5150

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16 changes: 8 additions & 8 deletions tests/estimator/CMakeLists.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -21,29 +21,29 @@ if(NOT ${QMCAPP_ERR} STREQUAL "")
message("${QMCAPP_ERR} skipping tests")
endif()

check_python_reqs("numpy;h5py" estimator-skinetic add_test)
check_python_reqs("numpy;h5py" estimator-skinetic add_tests)

if(add_test)
if(add_tests)
simple_run_and_check(estimator-skinetic "${qmcpack_SOURCE_DIR}/tests/estimator/skinetic" vmc.xml 1 16
skinetic_check.py)
endif()

check_python_reqs("numpy;pandas;h5py" estimator-latdev add_test)
check_python_reqs("numpy;pandas;h5py" estimator-latdev add_tests)

if(add_test)
if(add_tests)
simple_run_and_check(estimator-latdev "${qmcpack_SOURCE_DIR}/tests/estimator/latdev" vmc.xml 1 16 latdev_check.py)
endif()

check_python_reqs("numpy;h5py" estimator-latdev-free add_test)
check_python_reqs("numpy;h5py" estimator-latdev-free add_tests)

if(add_test)
if(add_tests)
simple_run_and_check(estimator-latdev-free "${qmcpack_SOURCE_DIR}/tests/estimator/latdev/free" two.xml 1 16
flatdev.py)
endif()

check_python_reqs("numpy;pandas;h5py" estimator-sofk add_test)
check_python_reqs("numpy;pandas;h5py" estimator-sofk add_tests)

if(add_test)
if(add_tests)
simple_run_and_check(
estimator-sofk_pbyp-properties
"${qmcpack_SOURCE_DIR}/tests/estimator/sofk"
Expand Down
179 changes: 91 additions & 88 deletions tests/molecules/LiH_ae_MSD/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -166,94 +166,97 @@ if(NOT QMC_COMPLEX)


# self-healing deterministic vmc tests
if(QMC_MIXED_PRECISION)
simple_run_and_check(
deterministic-LiH_ae_msdj_legacy-vmc-estimator-sh_coeff
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
det_vmc_sh_legacy.in.xml
4
4
check_stats.py
-s
0
-q
sh_coeff
-a
2e-6
-e
0
-c
5
-p
det_vmc_sh_legacy
-r
qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)

simple_run_and_check(
deterministic-LiH_ae_msdj_batched-vmc-estimator-sh_coeff
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
det_vmc_sh_batched.in.xml
4
4
check_stats.py
-s
0
-q
sh_coeff
-a
2e-6
-e
0
-c
5
-p
det_vmc_sh_batched
-r
qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)
else()
simple_run_and_check(
deterministic-LiH_ae_msdj_legacy-vmc-estimator-sh_coeff
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
det_vmc_sh_legacy.in.xml
4
4
check_stats.py
-s
0
-q
sh_coeff
-a
1e-8
-e
0
-c
5
-p
det_vmc_sh_legacy
-r
qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)

simple_run_and_check(
deterministic-LiH_ae_msdj_batched-vmc-estimator-sh_coeff
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
det_vmc_sh_batched.in.xml
4
4
check_stats.py
-s
0
-q
sh_coeff
-a
1e-8
-e
0
-c
5
-p
det_vmc_sh_batched
-r
qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)
check_python_reqs("numpy;h5py" estimator-sh_coeff add_tests)
if(add_tests)
if(QMC_MIXED_PRECISION)
simple_run_and_check(
deterministic-LiH_ae_msdj_legacy-vmc-estimator-sh_coeff
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
det_vmc_sh_legacy.in.xml
4
4
check_stats.py
-s
0
-q
sh_coeff
-a
2e-6
-e
0
-c
5
-p
det_vmc_sh_legacy
-r
qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)

simple_run_and_check(
deterministic-LiH_ae_msdj_batched-vmc-estimator-sh_coeff
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
det_vmc_sh_batched.in.xml
4
4
check_stats.py
-s
0
-q
sh_coeff
-a
2e-6
-e
0
-c
5
-p
det_vmc_sh_batched
-r
qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)
else()
simple_run_and_check(
deterministic-LiH_ae_msdj_legacy-vmc-estimator-sh_coeff
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
det_vmc_sh_legacy.in.xml
4
4
check_stats.py
-s
0
-q
sh_coeff
-a
1e-8
-e
0
-c
5
-p
det_vmc_sh_legacy
-r
qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)

simple_run_and_check(
deterministic-LiH_ae_msdj_batched-vmc-estimator-sh_coeff
"${qmcpack_SOURCE_DIR}/tests/molecules/LiH_ae_MSD"
det_vmc_sh_batched.in.xml
4
4
check_stats.py
-s
0
-q
sh_coeff
-a
1e-8
-e
0
-c
5
-p
det_vmc_sh_batched
-r
qmc-ref/det_vmc_sh.s000.stat_ref_sh_coeff.dat)
endif()
endif()

else()
Expand Down
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