Merge pull request #3745 from quantumsteve/python3_executable

Use ${Python3_EXECUTABLE} instead of shebang on top of Python files
QMCPACK · Jan 22, 2022 · db42f59 · db42f59
2 parents f555a31 + 64d9f4b
commit db42f59
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Showing 8 changed files with 17 additions and 17 deletions.
diff --git a/CMake/macros.cmake b/CMake/macros.cmake
@@ -408,7 +408,7 @@ else(QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
               #MESSAGE("check command = ${CHECK_CMD}")
               add_test(
                 NAME ${TEST_NAME}
-                COMMAND ${CHECK_CMD}
+                COMMAND ${Python3_EXECUTABLE} ${CHECK_CMD}
                 WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${FULL_NAME}")
               set_property(TEST ${TEST_NAME} APPEND PROPERTY DEPENDS ${FULL_NAME})
               set_property(TEST ${TEST_NAME} APPEND PROPERTY LABELS "QMCPACK-checking-results")
@@ -536,7 +536,7 @@ else(QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
             ${SCALAR_ERROR})
         add_test(
           NAME ${TEST_NAME}
-          COMMAND ${CHECK_CMD}
+          COMMAND ${Python3_EXECUTABLE} ${CHECK_CMD}
           WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${FULL_NAME}")
         set_property(TEST ${TEST_NAME} APPEND PROPERTY DEPENDS ${FULL_NAME})
         set_property(TEST ${TEST_NAME} APPEND PROPERTY LABELS "QMCPACK-checking-results")
@@ -595,7 +595,7 @@ else(QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
 
     add_test(
       NAME "${test_name}"
-      COMMAND ${check_cmd} ${ARGN}
+      COMMAND ${Python3_EXECUTABLE} ${check_cmd} ${ARGN}
       WORKING_DIRECTORY "${work_dir}")
 
     # make test depend on the run

diff --git a/CMake/test_labels.cmake b/CMake/test_labels.cmake
@@ -6,7 +6,7 @@ function(ADD_TEST_LABELS TEST_NAME TEST_LABELS)
   else()
     set(SUCCESS FALSE)
     execute_process(
-      COMMAND ${qmcpack_SOURCE_DIR}/tests/scripts/test_labels.py ${TEST_NAME} ${QMC_CUDA} ${QMC_COMPLEX}
+      COMMAND ${Python3_EXECUTABLE} ${qmcpack_SOURCE_DIR}/tests/scripts/test_labels.py ${TEST_NAME} ${QMC_CUDA} ${QMC_COMPLEX}
               ${QMC_MIXED_PRECISION}
       OUTPUT_VARIABLE TEST_LABELS_TEMP
       RESULT_VARIABLE SUCCESS)

diff --git a/tests/afqmc/workflow/CMakeLists.txt b/tests/afqmc/workflow/CMakeLists.txt
@@ -10,7 +10,7 @@ function(ADD_AFQMC_PYSCF_WORKFLOW_TEST test_name input_dir TEST_SCALARS TEST_OBS
   set(TESTNAME "converter_test_pyscf_${test_name}")
   add_test(
     NAME ${TESTNAME}
-    COMMAND ${TESTDIR}/scf.py gen_test_data
+    COMMAND ${Python3_EXECUTABLE} ${TESTDIR}/scf.py gen_test_data
     WORKING_DIRECTORY ${TESTDIR})
   set_property(
     TEST ${TESTNAME}
@@ -23,7 +23,7 @@ function(ADD_AFQMC_PYSCF_WORKFLOW_TEST test_name input_dir TEST_SCALARS TEST_OBS
   add_test(
     NAME ${TESTNAME}
     COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${NPROC_INT} ${MPIEXEC_PREFLAGS}
-            ${PROJECT_SOURCE_DIR}/utils/afqmctools/bin/pyscf_to_afqmc.py ${ARGN}
+            ${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 ${TESTNAME} APPEND PROPERTY LABELS "converter;afqmc")
@@ -32,7 +32,7 @@ function(ADD_AFQMC_PYSCF_WORKFLOW_TEST test_name input_dir TEST_SCALARS TEST_OBS
   set(TESTNAME "converter_test_hamiltonian_consistency_${test_name}")
   add_test(
     NAME ${TESTNAME}
-    COMMAND ${PROJECT_SOURCE_DIR}/utils/afqmctools/bin/test_afqmc_input.py --input afqmc.h5
+    COMMAND ${Python3_EXECUTABLE} ${PROJECT_SOURCE_DIR}/utils/afqmctools/bin/test_afqmc_input.py --input afqmc.h5
     WORKING_DIRECTORY ${TESTDIR})
   set_tests_properties(${TESTNAME} PROPERTIES DEPENDS "converter_test_pyscf_to_afqmc_${test_name}")
   set_property(TEST ${TESTNAME} APPEND PROPERTY LABELS "converter;afqmc")
@@ -41,7 +41,7 @@ function(ADD_AFQMC_PYSCF_WORKFLOW_TEST test_name input_dir TEST_SCALARS TEST_OBS
   set(TESTNAME "converter_test_gen_input_${test_name}")
   add_test(
     NAME ${TESTNAME}
-    COMMAND "${TESTDIR}/gen_input.py"
+    COMMAND ${Python3_EXECUTABLE} ${TESTDIR}/gen_input.py
     WORKING_DIRECTORY ${TESTDIR})
   set_tests_properties(${TESTNAME} PROPERTIES DEPENDS "converter_test_hamiltonian_consistency_${test_name}")
   set_property(TEST ${TESTNAME} APPEND PROPERTY LABELS "converter;afqmc")
@@ -64,7 +64,7 @@ function(ADD_AFQMC_PYSCF_WORKFLOW_TEST test_name input_dir TEST_SCALARS TEST_OBS
     set(TESTNAME "converter_test_qmcpack_obs_${test_name}")
     add_test(
       NAME ${TESTNAME}
-      COMMAND ${TESTDIR}/reference/test_obs.py
+      COMMAND ${Python3_EXECUTABLE} ${TESTDIR}/reference/test_obs.py
       WORKING_DIRECTORY ${TESTDIR})
     set_tests_properties(${TESTNAME} PROPERTIES DEPENDS "converter_test_qmcpack_${test_name}-16-1")
     set_property(TEST ${TESTNAME} APPEND PROPERTY LABELS "converter;afqmc")

diff --git a/tests/converter/CMakeLists.txt b/tests/converter/CMakeLists.txt
@@ -12,7 +12,7 @@ function(ADD_CONVERTER_TEST test_name)
     string(REPLACE ";" " " EXE_NAME "${EXE_NAME}")
   endif()
   add_test(NAME converter_${test_name}
-           COMMAND "${CMAKE_CURRENT_BINARY_DIR}/converter_test.py" "${CMAKE_CURRENT_BINARY_DIR}/${test_name}" --exe
+           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_${test_name} PROPERTIES 
                        FAIL_REGULAR_EXPRESSION "  FAIL"
@@ -25,7 +25,7 @@ function(ADD_PWCONVERTER_TEST test_name)
                           "${CMAKE_CURRENT_BINARY_DIR}/${test_name}")
   set(EXE_NAME $<TARGET_FILE:convertpw4qmc>)
   add_test(NAME converter_${test_name}
-           COMMAND "${CMAKE_CURRENT_BINARY_DIR}/pwconverter_test.py" "${CMAKE_CURRENT_BINARY_DIR}/${test_name}" --exe
+           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"

diff --git a/tests/molecules/He_param/CMakeLists.txt b/tests/molecules/He_param/CMakeLists.txt
@@ -39,7 +39,7 @@ if(NOT QMC_CUDA)
     # but we need to write a file there before that runs
     set(TDIR "${CMAKE_CURRENT_BINARY_DIR}/He_param_grad_load-1-16")
     file(MAKE_DIRECTORY ${TDIR})
-    execute_process(COMMAND ${qmcpack_SOURCE_DIR}/tests/molecules/He_param/convert_vp_format.py ${SDIR}/he_vp_opt.txt ${complex_flag} -o ${TDIR}/he_vp_opt.h5)
+    execute_process(COMMAND ${Python3_EXECUTABLE} ${qmcpack_SOURCE_DIR}/tests/molecules/He_param/convert_vp_format.py ${SDIR}/he_vp_opt.txt ${complex_flag} -o ${TDIR}/he_vp_opt.h5)
 
     list(APPEND HE_BSPLINE_OPT_PARAM jud_0  0.00000124  0.0014) # scalar name, value, error
     list(APPEND HE_BSPLINE_OPT_PARAM jud_1 -0.000273    0.00097)

diff --git a/tests/performance/C-graphite/CMakeLists.txt b/tests/performance/C-graphite/CMakeLists.txt
@@ -40,7 +40,7 @@ function(ADD_C_GRAPHITE_TEST TEST_NAME TEST_DIR INPUT_FILE H5_FILE)
   set_tests_properties(${TEST_NAME} PROPERTIES PROCESSORS ${TOT_PROCS} PROCESSOR_AFFINITY TRUE)
 
   if(ENABLE_TIMERS)
-    add_test(NAME "${TEST_NAME}-time" COMMAND ../process_perf.py ${INPUT_FILE})
+    add_test(NAME "${TEST_NAME}-time" COMMAND ${Python3_EXECUTABLE} ../process_perf.py ${INPUT_FILE})
     set_tests_properties("${TEST_NAME}-time" PROPERTIES LABELS "performance")
     set_tests_properties("${TEST_NAME}-time" PROPERTIES WORKING_DIRECTORY "${WDIR}")
     set_tests_properties("${TEST_NAME}-time" PROPERTIES DEPENDS ${TEST_NAME})

diff --git a/tests/performance/C-molecule/CMakeLists.txt b/tests/performance/C-molecule/CMakeLists.txt
@@ -36,7 +36,7 @@ if(NOT QMC_CUDA)
 
       separate_arguments(ADJUST_INPUT)
       execute_process(
-        COMMAND ${qmcpack_SOURCE_DIR}/tests/performance/adjust_qmcpack_input.py ${ADJUST_INPUT}
+        COMMAND ${Python3_EXECUTABLE} ${qmcpack_SOURCE_DIR}/tests/performance/adjust_qmcpack_input.py ${ADJUST_INPUT}
                 ${TEST_DIR}/${INPUT_FILE} WORKING_DIRECTORY "${qmcpack_BINARY_DIR}/tests/performance/C-molecule")
 
       set(PROCS 1)
@@ -55,7 +55,7 @@ if(NOT QMC_CUDA)
       set_tests_properties(${TEST_NAME} PROPERTIES PROCESSORS ${TOT_PROCS} PROCESSOR_AFFINITY TRUE)
 
       if(ENABLE_TIMERS)
-        add_test(NAME "${TEST_NAME}-time" COMMAND ../process_perf.py ${INPUT_FILE})
+        add_test(NAME "${TEST_NAME}-time" COMMAND ${Python3_EXECUTABLE} ../process_perf.py ${INPUT_FILE})
         set_tests_properties("${TEST_NAME}-time" PROPERTIES LABELS "performance")
         set_tests_properties("${TEST_NAME}-time" PROPERTIES WORKING_DIRECTORY "${WDIR}")
         set_tests_properties("${TEST_NAME}-time" PROPERTIES DEPENDS ${TEST_NAME})

diff --git a/tests/performance/NiO/CMakeLists.txt b/tests/performance/NiO/CMakeLists.txt
@@ -34,7 +34,7 @@ function(
   maybe_symlink("${QMC_DATA}/NiO/${H5_FILE}" "${WDIR}/../${H5_FILE}")
 
   separate_arguments(ADJUST_INPUT)
-  execute_process(COMMAND ${qmcpack_SOURCE_DIR}/tests/performance/adjust_qmcpack_input.py ${ADJUST_INPUT}
+  execute_process(COMMAND ${Python3_EXECUTABLE} ${qmcpack_SOURCE_DIR}/tests/performance/adjust_qmcpack_input.py ${ADJUST_INPUT}
                           ${TEST_DIR}/${INPUT_FILE} WORKING_DIRECTORY "${qmcpack_BINARY_DIR}/tests/performance/NiO")
 
   set(TEST_NAME ${TEST_NAME}-${PROCS}-${THREADS})
@@ -57,7 +57,7 @@ function(
   endif()
 
   if(ENABLE_TIMERS)
-    add_test(NAME "${TEST_NAME}-time" COMMAND ../process_perf.py ${INPUT_FILE})
+    add_test(NAME "${TEST_NAME}-time" COMMAND ${Python3_EXECUTABLE} ../process_perf.py ${INPUT_FILE})
     set_tests_properties("${TEST_NAME}-time" PROPERTIES LABELS "performance")
     set_tests_properties("${TEST_NAME}-time" PROPERTIES WORKING_DIRECTORY "${WDIR}")
     set_tests_properties("${TEST_NAME}-time" PROPERTIES DEPENDS ${TEST_NAME})