Merge branch 'develop' into reduce-template

QMCPACK · Oct 7, 2024 · e426261 · e426261
2 parents 387dd54 + 075b984
commit e426261
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Showing 5 changed files with 43 additions and 5 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -235,6 +235,18 @@ if(QMC_OMP)
       FATAL_ERROR "No compiler support for OpenMP found. Switching to a compiler with OpenMP support is recommended."
                   "Alternatively, you will need to run CMake configure with -DQMC_OMP=OFF")
   endif()
+
+  # explicitly set OpenMP runtime library rpath like other normal libraries.
+  list(GET OpenMP_CXX_LIBRARIES 0 OpenMP_LIBRARY_FILE)
+  if(OpenMP_LIBRARY_FILE)
+    cmake_path(GET OpenMP_LIBRARY_FILE PARENT_PATH OpenMP_LIBRARY_DIR)
+    list(FIND CMAKE_PLATFORM_IMPLICIT_LINK_DIRECTORIES ${OpenMP_LIBRARY_DIR} isSystemDir)
+    if("${isSystemDir}" STREQUAL "-1")
+      message(STATUS "Append OpenMP runtime library path ${OpenMP_LIBRARY_DIR}")
+      list(APPEND CMAKE_BUILD_RPATH ${OpenMP_LIBRARY_DIR})
+      list(APPEND CMAKE_INSTALL_RPATH ${OpenMP_LIBRARY_DIR})
+    endif("${isSystemDir}" STREQUAL "-1")
+  endif()
 endif(QMC_OMP)
 
 #-------------------------------------------------------------------------------

diff --git a/nexus/lib/qmcpack.py b/nexus/lib/qmcpack.py
@@ -928,6 +928,20 @@ def incorporate_result(self,result_name,result,sim):
                             corr.uu.cusp = -0.5
                         #end if
                     #end if
+                    J3 = optwf.get('J3')
+                    if J3 is not None:
+                        corr = J3.get('correlation')
+                        j3_ids = []
+                        for j3_term in corr:
+                            j3_id = j3_term.coefficients.id
+                            j3_ids.append(j3_id)
+                        #end for
+                        for j3_id in j3_ids:
+                            if 'ud' in j3_id:
+                                delattr(corr, j3_id)
+                            #end if
+                        #end for
+                    #end if
                 #end if
                 def process_jastrow(wf):                
                     if 'jastrow' in wf:

diff --git a/nexus/lib/qmcpack_input.py b/nexus/lib/qmcpack_input.py
@@ -7627,6 +7627,22 @@ def generate_basic_input(**kwargs):
           del corr.ud
         if 'uu' in corr:
           corr.uu.cusp = -0.5
+      #end if
+      J3 = wfn.jastrows.get('J3')
+      if J3 is not None:
+        corr = J3.get('correlation')
+        j3_ids = []
+        for j3_term in corr:
+          j3_id = j3_term.coefficients.id
+          j3_ids.append(j3_id)
+        #end for
+        for j3_id in j3_ids:
+          if 'ud' in j3_id:
+            delattr(corr, j3_id)
+          #end if
+        #end for
+      #end if
+    #end if
 
     h_estimators = kw.estimators
     d_estimators = None

diff --git a/tests/test_automation/github-actions/ci/run_step.sh b/tests/test_automation/github-actions/ci/run_step.sh
@@ -311,8 +311,6 @@ case "$1" in
 
     if [[ "${GH_JOBNAME}" =~ (Clang16-NoMPI-Offload) ]]
     then
-       echo "Adding /usr/lib/llvm-12/lib/ to LD_LIBRARY_PATH to enable libomptarget.so"
-       export LD_LIBRARY_PATH=/usr/lib/llvm-12/lib/:${LD_LIBRARY_PATH}
        export KMP_TEAMS_THREAD_LIMIT=1
        # Run only unit tests (reasonable for CI)
        TEST_LABEL="-L unit"
@@ -342,7 +340,7 @@ case "$1" in
 
     if [[ "${GH_JOBNAME}" =~ (AFQMC-Offload) ]]
     then
-       export LD_LIBRARY_PATH=/opt/llvm/15.0.0/lib:/usr/lib64/openmpi/lib:${LD_LIBRARY_PATH}
+       export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:${LD_LIBRARY_PATH}
     fi
 
     if [[ "${GH_JOBNAME}" =~ (Intel21) ]]

diff --git a/tests/test_automation/github-actions/ci/run_step_ornl-sulfur-2.sh b/tests/test_automation/github-actions/ci/run_step_ornl-sulfur-2.sh
@@ -62,7 +62,6 @@ case "$1" in
 
         echo "Set PATHs to cuda-11.2"
         export PATH=$HOME/opt/cuda/11.2/bin:$PATH
-        export LD_LIBRARY_PATH=$LLVM_DIR/lib:$LD_LIBRARY_PATH
         export OMPI_CC=$LLVM_DIR/bin/clang
         export OMPI_CXX=$LLVM_DIR/bin/clang++
 
@@ -78,7 +77,6 @@ case "$1" in
         cmake -GNinja \
               -DCMAKE_C_COMPILER=/usr/lib64/openmpi/bin/mpicc \
               -DCMAKE_CXX_COMPILER=/usr/lib64/openmpi/bin/mpicxx \
-              -DCMAKE_EXE_LINKER_FLAGS="-L $LLVM_DIR/lib" \
               -DMPIEXEC_EXECUTABLE=/usr/lib64/openmpi/bin/mpirun \
               -DBOOST_ROOT=$BOOST_DIR \
               -DBUILD_AFQMC=ON \