Merge pull request #4442 from Hyeondeok-Shin/deterministic_test

Remove all QMC_CUDA dependencies on testsets
QMCPACK · Feb 7, 2023 · c00bdcb · c00bdcb
2 parents f437528 + c5b16e0
commit c00bdcb
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Showing 54 changed files with 7,329 additions and 8,319 deletions.
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
@@ -40,12 +40,6 @@ else()
   set(SUCCESS_STATUS_OFFLOAD TRUE)
 endif()
 
-if(QMC_CUDA)
-  set(SUCCESS_STATUS_CUDA FALSE)
-else()
-  set(SUCCESS_STATUS_CUDA TRUE)
-endif()
-
 if(BUILD_AFQMC)
   include("${qmcpack_SOURCE_DIR}/CMake/python.cmake")
   check_python_reqs("numpy;h5py;mpi4py;scipy;pyscf" afqmc_workflow add_tests)

diff --git a/tests/afqmc/workflow/CMakeLists.txt b/tests/afqmc/workflow/CMakeLists.txt
@@ -22,8 +22,8 @@ function(ADD_AFQMC_PYSCF_WORKFLOW_TEST test_name input_dir TEST_SCALARS TEST_OBS
   set(TESTNAME "converter_test_pyscf_to_afqmc_${test_name}")
   add_test(
     NAME ${TESTNAME}
-    COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${NPROC_INT} ${MPIEXEC_PREFLAGS}
-            ${Python3_EXECUTABLE} ${PROJECT_SOURCE_DIR}/utils/afqmctools/bin/pyscf_to_afqmc.py ${ARGN}
+    COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${NPROC_INT} ${MPIEXEC_PREFLAGS} ${Python3_EXECUTABLE}
+            ${PROJECT_SOURCE_DIR}/utils/afqmctools/bin/pyscf_to_afqmc.py ${ARGN}
     WORKING_DIRECTORY ${TESTDIR})
   set_tests_properties(${TESTNAME} PROPERTIES DEPENDS "converter_test_pyscf_${test_name}")
   set_property(TEST ${TESTNAME} APPEND PROPERTY LABELS "converter;afqmc")

diff --git a/tests/converter/CMakeLists.txt b/tests/converter/CMakeLists.txt
@@ -7,30 +7,41 @@ function(ADD_CONVERTER_TEST test_name)
                           "${CMAKE_CURRENT_BINARY_DIR}/${test_name}")
   set(EXE_NAME $<TARGET_FILE:convert4qmc>)
   if(HAVE_MPI)
-    set(EXE_NAME ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} 1 ${MPIEXEC_PREFLAGS}
-                 $<TARGET_FILE:convert4qmc>)
+    set(EXE_NAME ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} 1 ${MPIEXEC_PREFLAGS} $<TARGET_FILE:convert4qmc>)
     string(REPLACE ";" " " EXE_NAME "${EXE_NAME}")
   endif()
   add_test(NAME converter_${test_name}
-           COMMAND ${Python3_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/converter_test.py" "${CMAKE_CURRENT_BINARY_DIR}/${test_name}" --exe
-                   "${EXE_NAME}" --h5diff "${HDF5_DIFF_EXECUTABLE}")
-  set_tests_properties(converter_${test_name} PROPERTIES 
-                       FAIL_REGULAR_EXPRESSION "  FAIL"
-                       PASS_REGULAR_EXPRESSION "  pass"
-                       TIMEOUT 120 LABELS "converter;deterministic")
+           COMMAND ${Python3_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/converter_test.py"
+                   "${CMAKE_CURRENT_BINARY_DIR}/${test_name}" --exe "${EXE_NAME}" --h5diff "${HDF5_DIFF_EXECUTABLE}")
+  set_tests_properties(
+    converter_${test_name}
+    PROPERTIES FAIL_REGULAR_EXPRESSION
+               "  FAIL"
+               PASS_REGULAR_EXPRESSION
+               "  pass"
+               TIMEOUT
+               120
+               LABELS
+               "converter;deterministic")
 endfunction()
 
 function(ADD_PWCONVERTER_TEST test_name)
   execute_process(COMMAND ${CMAKE_COMMAND} -E copy_directory "${CMAKE_CURRENT_SOURCE_DIR}/${test_name}"
                           "${CMAKE_CURRENT_BINARY_DIR}/${test_name}")
   set(EXE_NAME $<TARGET_FILE:convertpw4qmc>)
   add_test(NAME converter_${test_name}
-           COMMAND ${Python3_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/pwconverter_test.py" "${CMAKE_CURRENT_BINARY_DIR}/${test_name}" --exe
-                   "${EXE_NAME}" --h5diff "${HDF5_DIFF_EXECUTABLE}")
-  set_tests_properties(converter_${test_name} PROPERTIES 
-                       FAIL_REGULAR_EXPRESSION "  FAIL"
-                       PASS_REGULAR_EXPRESSION "  pass" 
-                       TIMEOUT 120 LABELS "converter;deterministic")
+           COMMAND ${Python3_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/pwconverter_test.py"
+                   "${CMAKE_CURRENT_BINARY_DIR}/${test_name}" --exe "${EXE_NAME}" --h5diff "${HDF5_DIFF_EXECUTABLE}")
+  set_tests_properties(
+    converter_${test_name}
+    PROPERTIES FAIL_REGULAR_EXPRESSION
+               "  FAIL"
+               PASS_REGULAR_EXPRESSION
+               "  pass"
+               TIMEOUT
+               120
+               LABELS
+               "converter;deterministic")
 endfunction()
 
 execute_process(COMMAND ${CMAKE_COMMAND} -E copy "${CMAKE_CURRENT_SOURCE_DIR}/converter_test.py"
@@ -65,10 +76,10 @@ add_converter_test(test_diamond2_rmg)
 add_converter_test(test_O_rmg)
 
 if(HAVE_GPAW)
-    include("${qmcpack_SOURCE_DIR}/CMake/python.cmake")
-    check_python_reqs("numpy;h5py;ase;gpaw" gpaw4qmcpack_test add_tests)
-    if(add_tests)
-      message("Python dependencies met. Adding GPAW4QMCPACK tests")
-      add_subdirectory("gpaw")
-    endif()
+  include("${qmcpack_SOURCE_DIR}/CMake/python.cmake")
+  check_python_reqs("numpy;h5py;ase;gpaw" gpaw4qmcpack_test add_tests)
+  if(add_tests)
+    message("Python dependencies met. Adding GPAW4QMCPACK tests")
+    add_subdirectory("gpaw")
+  endif()
 endif()
diff --git a/tests/converter/gpaw/CMakeLists.txt b/tests/converter/gpaw/CMakeLists.txt
@@ -1,18 +1,25 @@
 # add tests for GPAW4QMCPACK converter
-file(CREATE_LINK ${CMAKE_CURRENT_SOURCE_DIR}/gpaw4qmcpack_test.py ${CMAKE_CURRENT_BINARY_DIR}/gpaw4qmcpack_test.py SYMBOLIC)
+file(CREATE_LINK ${CMAKE_CURRENT_SOURCE_DIR}/gpaw4qmcpack_test.py ${CMAKE_CURRENT_BINARY_DIR}/gpaw4qmcpack_test.py
+     SYMBOLIC)
 function(ADD_GPAW4QMCPACK_TEST test_name)
   set(EXE_NAME "${PROJECT_SOURCE_DIR}/src/QMCTools/gpaw4qmcpack.py")
   file(MAKE_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${test_name}")
   file(CREATE_LINK "${CMAKE_CURRENT_SOURCE_DIR}/${test_name}/restart.gpw"
-	  "${CMAKE_CURRENT_BINARY_DIR}/${test_name}/restart.gpw" SYMBOLIC)
+       "${CMAKE_CURRENT_BINARY_DIR}/${test_name}/restart.gpw" SYMBOLIC)
   file(CREATE_LINK "${CMAKE_CURRENT_SOURCE_DIR}/${test_name}/gold.orbs.h5"
-	  "${CMAKE_CURRENT_BINARY_DIR}/${test_name}/gold.orbs.h5" SYMBOLIC)
-  add_test(NAME gpaw4qmcpack_test COMMAND "${CMAKE_CURRENT_BINARY_DIR}/gpaw4qmcpack_test.py"
-      "${CMAKE_CURRENT_BINARY_DIR}/${test_name}"
-       --exe "${EXE_NAME}" --h5diff "${HDF5_DIFF_EXECUTABLE}")
-  set_tests_properties(gpaw4qmcpack_test PROPERTIES
-                         FAIL_REGULAR_EXPRESSION "  FAIL"
-                         PASS_REGULAR_EXPRESSION "  pass"
-                         TIMEOUT 120 LABELS "converter;deterministic")
+       "${CMAKE_CURRENT_BINARY_DIR}/${test_name}/gold.orbs.h5" SYMBOLIC)
+  add_test(NAME gpaw4qmcpack_test
+           COMMAND "${CMAKE_CURRENT_BINARY_DIR}/gpaw4qmcpack_test.py" "${CMAKE_CURRENT_BINARY_DIR}/${test_name}" --exe
+                   "${EXE_NAME}" --h5diff "${HDF5_DIFF_EXECUTABLE}")
+  set_tests_properties(
+    gpaw4qmcpack_test
+    PROPERTIES FAIL_REGULAR_EXPRESSION
+               "  FAIL"
+               PASS_REGULAR_EXPRESSION
+               "  pass"
+               TIMEOUT
+               120
+               LABELS
+               "converter;deterministic")
 endfunction()
 add_gpaw4qmcpack_test(test_Si_diamond)
diff --git a/tests/estimator/CMakeLists.txt b/tests/estimator/CMakeLists.txt
@@ -76,18 +76,14 @@ if(add_test)
     16
     check_collectables_h5dat.py
     dat-h5_allp)
-  simple_run_and_check(
-    estimator-acforce-legacy
-    "${qmcpack_SOURCE_DIR}/tests/estimator/acforce"
-    vmc.legacy.in.xml
-    1
-    16
-    check_forces.py)
+  simple_run_and_check(estimator-acforce-legacy "${qmcpack_SOURCE_DIR}/tests/estimator/acforce" vmc.legacy.in.xml 1 16
+                       check_forces.py)
   simple_run_and_check(
     estimator-acforce-fast
     "${qmcpack_SOURCE_DIR}/tests/estimator/acforce"
     vmc.fast.in.xml
     1
     16
-    check_forces.py vmc.fast.s000.scalar.dat)
+    check_forces.py
+    vmc.fast.s000.scalar.dat)
 endif()
diff --git a/tests/heg/heg2d_4/CMakeLists.txt b/tests/heg/heg2d_4/CMakeLists.txt
@@ -1,14 +1,10 @@
-if(NOT QMC_CUDA)
-  if(NOT MIXED_PRECISION)
-    simple_run_and_check(deterministic-heg2d-4_ae-deriv "${qmcpack_SOURCE_DIR}/tests/heg/heg2d_4" deriv.xml 1 1
-                         check_deriv.py)
-
-    simple_run_and_check(deterministic-heg2d-4_ae-grad_lap "${qmcpack_SOURCE_DIR}/tests/heg/heg2d_4" grad_lap.xml 1 1
-                         check_grad_lap.py)
-
-  else()
-    message(VERBOSE "Skipping eg2d derivative tests in mixed precision (QMC_MIXED_PRECISION=1)")
-  endif(NOT MIXED_PRECISION)
+if(NOT MIXED_PRECISION)
+  simple_run_and_check(deterministic-heg2d-4_ae-deriv "${qmcpack_SOURCE_DIR}/tests/heg/heg2d_4" deriv.xml 1 1
+                       check_deriv.py)
+
+  simple_run_and_check(deterministic-heg2d-4_ae-grad_lap "${qmcpack_SOURCE_DIR}/tests/heg/heg2d_4" grad_lap.xml 1 1
+                       check_grad_lap.py)
+
 else()
-  message(VERBOSE "Skipping eg2d derivative tests because they are not supported by CUDA build (QMC_CUDA=1)")
-endif(NOT QMC_CUDA)
+  message(VERBOSE "Skipping eg2d derivative tests in mixed precision (QMC_MIXED_PRECISION=1)")
+endif(NOT MIXED_PRECISION)