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Check python modules before adding self-healing tests.

This commit is contained in:
Ye Luo 2024-08-27 16:26:30 -05:00
parent 2ea2fb7d8a
commit efa8761f5a
2 changed files with 99 additions and 96 deletions
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16
tests/estimator/CMakeLists.txt
View File

@ -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"

179
tests/molecules/LiH_ae_MSD/CMakeLists.txt
View File

@ -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()