diff --git a/tests/estimator/CMakeLists.txt b/tests/estimator/CMakeLists.txt index 8048423562..d2610fac75 100644 --- a/tests/estimator/CMakeLists.txt +++ b/tests/estimator/CMakeLists.txt @@ -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" diff --git a/tests/molecules/LiH_ae_MSD/CMakeLists.txt b/tests/molecules/LiH_ae_MSD/CMakeLists.txt index b6c6454527..9aace252de 100644 --- a/tests/molecules/LiH_ae_MSD/CMakeLists.txt +++ b/tests/molecules/LiH_ae_MSD/CMakeLists.txt @@ -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()