Pin IntegratorXX revision to a new commit (#152)

* Pin IntegratorXX revision to a new commit

* [CI] enable llvm build

* [CI] disable openmp build for llvm

* [CI] add guards to openmp headers and code

Author: ajaypanyala

.github/workflows/build_and_test_compiler_zoo.yml

@@ -14,16 +14,29 @@ jobs:
         image: dbwy/chemistry
     strategy:
       matrix:
-        compiler: [ {suite: gnu, version: 12} ]
+        compiler:
+          - {suite: gnu,  version: 12}
+          - {suite: llvm, version: 19}
         mpi_flag: [ON, OFF]
         openmp_flag: [ON, OFF]
         exclude:
-            - compiler: {suite: llvm, version: 14}
+            - compiler: {suite: llvm, version: 19}
               openmp_flag: ON
 
     steps:
     - uses: actions/checkout@v4
 
+    - name: Install LLVM toolchain
+      if: ${{ matrix.compiler.suite == 'llvm' }}
+      shell: bash
+      run: |
+        set -euo pipefail
+        apt-get update
+        apt-get install -y wget gnupg lsb-release software-properties-common
+        wget https://apt.llvm.org/llvm.sh
+        chmod +x llvm.sh
+        ./llvm.sh ${{ matrix.compiler.version }} -y
+
     - name: Setup Compiler 
       shell: bash
       run: $GITHUB_WORKSPACE/.github/workflows/scripts/compiler_setup.sh 

.github/workflows/scripts/compiler_setup.sh

@@ -1,10 +1,13 @@
-#/bin/bash
+#!/bin/bash
 
 export CSUITE=$1
 export CVER=$2
 
 if [[ "${CSUITE}" == "llvm" ]]
 then
+  # register the specific clang version as an alternative (needed once per version)
+  update-alternatives --install /usr/bin/clang   clang   /usr/bin/clang-${CVER}   50
+  update-alternatives --install /usr/bin/clang++ clang++ /usr/bin/clang++-${CVER} 50
   update-alternatives --set clang   /usr/bin/clang-${CVER}
   update-alternatives --set clang++ /usr/bin/clang++-${CVER}
   update-alternatives --install /usr/bin/cc  cc  /usr/bin/clang   30
@@ -20,3 +23,6 @@ else
   exit 125
 fi
 
+echo "Selected compilers:"
+echo "  cc  -> $(command -v cc)  | $(cc --version | head -1)"
+echo "  c++ -> $(command -v c++) | $(c++ --version | head -1)"

cmake/gauxc-dep-versions.cmake

@@ -17,7 +17,7 @@ set( GAUXC_GAU2GRID_REPOSITORY https://github.com/dgasmith/gau2grid.git )
 set( GAUXC_GAU2GRID_REVISION   v2.0.6 )
 
 set( GAUXC_INTEGRATORXX_REPOSITORY https://github.com/wavefunction91/IntegratorXX.git )
-set( GAUXC_INTEGRATORXX_REVISION   cf2917c64916583cef1081011beab3085b66e352 )
+set( GAUXC_INTEGRATORXX_REVISION   1369be58d7a3235dac36d75dd964fef058830622 )
 
 set( GAUXC_HIGHFIVE_REPOSITORY https://github.com/BlueBrain/HighFive.git )
 set( GAUXC_HIGHFIVE_REVISION 805f0e13d09b47c4b01d40682621904aa3b31bb8 )

src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_dd_psi.hpp

@@ -17,7 +17,9 @@
 #include "host/local_host_work_driver.hpp"
 #include <gauxc/molgrid/defaults.hpp>
 #include <stdexcept>
+#ifdef GAUXC_ENABLE_OPENMP
 #include <omp.h>
+#endif
 
 namespace GauXC::detail {
 template <typename ValueType>
@@ -96,12 +98,16 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
 
   // Loop over tasks
   const size_t ntasks = tasks.size();
+  #ifdef GAUXC_ENABLE_OPENMP
   #pragma omp parallel
+  #endif
   {
 
   XCHostData<value_type> host_data; // Thread local host data
 
+  #ifdef GAUXC_ENABLE_OPENMP
   #pragma omp for schedule(dynamic) reduction(+:dd_Psi[:natom * ldPsi])
+  #endif
   for( size_t iT = 0; iT < ntasks; ++iT ) {
 
     // Alias current task

src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_dd_psi_potential.hpp

@@ -16,10 +16,13 @@
 #include "integrator_util/spherical_harmonics.hpp"
 #include "host/local_host_work_driver.hpp"
 #include <stdexcept>
-#include <omp.h>
 #include "host/blas.hpp"
 #include "host/util.hpp"
 
+#ifdef GAUXC_ENABLE_OPENMP
+#include <omp.h>
+#endif
+
 namespace GauXC::detail {
 template <typename ValueType>
 void ReferenceReplicatedXCHostIntegrator<ValueType>::
@@ -92,12 +95,16 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
   // Loop over tasks
   const size_t ntasks = tasks.size();
 
+  #ifdef GAUXC_ENABLE_OPENMP
   #pragma omp parallel
+  #endif
   {
 
   XCHostData<value_type> host_data; // Thread local host data
 
+  #ifdef GAUXC_ENABLE_OPENMP
   #pragma omp for schedule(dynamic)
+  #endif
   for( size_t iT = 0; iT < ntasks; ++iT ) {
 
     // Alias current task