Update GauXC version

third_party/gauxc/cmake/gauxc-dep-versions.cmake

@@ -4,6 +4,9 @@ set( GAUXC_LINALG_MODULES_REVISION  9d2c273a671d6811e9fd432f6a4fa3d915b144b8 )
 set( GAUXC_CEREAL_REPOSITORY https://github.com/USCiLab/cereal.git )
 set( GAUXC_CEREAL_REVISION   v1.3.0 )
 
+set ( GAUXC_NLOHMANN_JSON_REPOSITORY https://github.com/nlohmann/json.git )
+set ( GAUXC_NLOHMANN_JSON_REVISION v3.12.0 )
+
 set( GAUXC_CUB_REPOSITORY https://github.com/NVIDIA/cub.git )
 set( GAUXC_CUB_REVISION   1.10.0 )
 
@@ -20,4 +23,4 @@ set( GAUXC_INTEGRATORXX_REPOSITORY https://github.com/wavefunction91/IntegratorX
 set( GAUXC_INTEGRATORXX_REVISION   1369be58d7a3235dac36d75dd964fef058830622 )
 
 set( GAUXC_HIGHFIVE_REPOSITORY https://github.com/BlueBrain/HighFive.git )
-set( GAUXC_HIGHFIVE_REVISION 805f0e13d09b47c4b01d40682621904aa3b31bb8 )
+set( GAUXC_HIGHFIVE_REVISION 805f0e13d09b47c4b01d40682621904aa3b31bb8 )

third_party/gauxc/cmake/gauxc-onedft.cmake

@@ -1,6 +1,27 @@
-find_package(nlohmann_json REQUIRED)
-# store and restore CMAKE_CUDA_ARCHITECTURES if Torch clobbers it
+find_package(nlohmann_json)
+if( NOT nlohmann_json_FOUND )
+
+  message( STATUS "Could Not Find nlohmann_json... Building" )
+  message( STATUS "NLOHMANN_JSON REPO = ${GAUXC_NLOHMANN_JSON_REPOSITORY}" )
+
+  FetchContent_Declare(
+    nlohmann_json
+    GIT_REPOSITORY ${GAUXC_NLOHMANN_JSON_REPOSITORY}
+    GIT_TAG        ${GAUXC_NLOHMANN_JSON_REVISION}
+  )
+
+  FetchContent_GetProperties( nlohmann_json )
+  if( NOT nlohmann_json_POPULATED )
+    FetchContent_Populate( nlohmann_json )
+  endif()
 
+  add_library( nlohmann_json::nlohmann_json INTERFACE IMPORTED )
+  set_target_properties( nlohmann_json::nlohmann_json PROPERTIES
+    INTERFACE_INCLUDE_DIRECTORIES ${nlohmann_json_SOURCE_DIR}/include
+  )
+endif()
+
+# store and restore CMAKE_CUDA_ARCHITECTURES if Torch clobbers it
 set(_PREV_CUDA_ARCHS "${CMAKE_CUDA_ARCHITECTURES}")
 find_package(Torch REQUIRED)
 if(CMAKE_CUDA_ARCHITECTURES STREQUAL "OFF")

third_party/gauxc/src/xc_integrator/integrator_util/onedft_util.cxx

@@ -1,16 +1,21 @@
+#include <gauxc/gauxc_config.hpp>
 #include "onedft_util.hpp"
+#ifdef GAUXC_HAS_CUDA
 #include <cuda_runtime.h>
+#endif
 #include <iostream>
 #include <gauxc/exceptions.hpp>
-#include <mpi.h>
+#include <gauxc/util/mpi.hpp>
 namespace GauXC {
 
 void print_memory_stats(size_t device_id) {
+#ifdef GAUXC_HAS_CUDA
     size_t free_mem, total_mem;
     cudaMemGetInfo(&free_mem, &total_mem);
     // std::cout << "Device ID: " << device_id << std::endl;
     // std::cout << "Total Memory: " << total_mem / (1024 * 1024) << " MB" << std::endl;
     // std::cout << "Free Memory: " << free_mem / (1024 * 1024) << " MB" << std::endl;
+#endif
 }
 bool valueExists(const std::string& value) {
     for (const auto& pair : feat_map) {

third_party/gauxc/src/xc_integrator/integrator_util/onedft_util.hpp

@@ -1,6 +1,9 @@
+#include <gauxc/gauxc_config.hpp>
 #include <torch/script.h>
 #include <torch/torch.h>
+#ifdef GAUXC_HAS_CUDA
 #include <torch/csrc/cuda/CUDAPluggableAllocator.h>
+#endif
 #include <nlohmann/json.hpp>
 #include <gauxc/xc_integrator/local_work_driver.hpp>
 

third_party/gauxc/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_onedft.hpp

@@ -81,7 +81,11 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
   }
   // Get Tasks
   auto& tasks = this->load_balancer_->get_tasks();  
+#ifdef GAUXC_HAS_DEVICE
   auto rt  = detail::as_device_runtime(this->load_balancer_->runtime());
+#else
+  auto rt = this->load_balancer_->runtime();
+#endif
   int32_t world_rank = rt.comm_rank();
   // Temporary electron count to judge integrator accuracy
   value_type N_EL;