Remove Cereal from GauXC (#163)

Author: wavefunction91

README.md

@@ -51,7 +51,6 @@ for flexible and agile development in the field of KS-DFT.
 * [Gau2Grid](https://github.com/dgasmith/gau2grid) (pregenerated source packaged with GauXC)
 * MPI (Optional)
 * OpenMP (CPU parallelism, Optional)
-* [Cereal](https://github.com/USCiLab/cereal) (Optional)
 * [HDF5](https://www.hdfgroup.org/solutions/hdf5/) (Optional)
 * [Eigen3](https://eigen.tuxfamily.org/dox/) (Testing Only)
 * [CUDA](https://docs.nvidia.com/cuda/cuda-c-programming-guide/index.html)/[cuBLAS](https://docs.nvidia.com/cuda/cublas/index.html) (Required only if CUDA enabled)

cmake/BuildFindCereal.cmake

@@ -1,9 +1,6 @@
 set( GAUXC_LINALG_MODULES_REPOSITORY https://github.com/wavefunction91/linalg-cmake-modules.git )
 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_CUB_REPOSITORY https://github.com/NVIDIA/cub.git )
 set( GAUXC_CUB_REVISION   1.10.0 )
 

cmake/gauxc-cereal.cmake

@@ -46,18 +46,6 @@ struct Atom {
   Atom( AtomicNumber _Z, double _x, double _y, double _z ) :
     Z(_Z), x(_x), y(_y), z(_z) { }
 
-  /**
-   *  @brief (De)serialize an atom object to/from a particular cereal archive
-   *
-   *  @tparam Archive Cereal archive type
-   *
-   *  @param[in/out] ar Cereal archive
-   */
-  template <typename Archive>
-  void serialize( Archive& ar ) {
-    ar(  Z, x, y, z );
-  }
-
 }; // struct Atom
 
 /**

cmake/gauxc-dep-versions.cmake

@@ -39,7 +39,6 @@ else()
 endif()
 
 include( gauxc-eigen3 )
-include( gauxc-cereal )
 
 #add_library( catch2_main STATIC ut_main.cxx)
 #target_link_libraries( catch2_main PUBLIC gauxc_catch2 )
@@ -68,7 +67,7 @@ add_executable( gauxc_test
   dd_psi_potential_test.cxx
   2nd_derivative_test.cxx
 )
-target_link_libraries( gauxc_test PUBLIC gauxc gauxc_catch2 Eigen3::Eigen cereal )
+target_link_libraries( gauxc_test PUBLIC gauxc gauxc_catch2 Eigen3::Eigen )
 if(GAUXC_ENABLE_CUTLASS)
   include(gauxc-cutlass)
   target_link_libraries(gauxc_test PUBLIC gauxc_cutlass)
@@ -82,19 +81,15 @@ target_include_directories( gauxc_test PRIVATE ${PROJECT_SOURCE_DIR}/tests )
 
 
 add_executable( standalone_driver standalone_driver.cxx standards.cxx basis/parse_basis.cxx ini_input.cxx )
-target_link_libraries( standalone_driver PUBLIC gauxc gauxc_catch2 Eigen3::Eigen cereal )
+target_link_libraries( standalone_driver PUBLIC gauxc gauxc_catch2 Eigen3::Eigen )
 target_include_directories( standalone_driver PRIVATE ${PROJECT_BINARY_DIR}/tests )
 target_include_directories( standalone_driver PRIVATE ${PROJECT_SOURCE_DIR}/tests )
 
 #add_executable( grid_opt grid_opt.cxx standards.cxx basis/parse_basis.cxx ini_input.cxx )
-#target_link_libraries( grid_opt PUBLIC gauxc gauxc_catch2 Eigen3::Eigen cereal )
+#target_link_libraries( grid_opt PUBLIC gauxc gauxc_catch2 Eigen3::Eigen )
 #target_include_directories( grid_opt PRIVATE ${PROJECT_BINARY_DIR}/tests )
 #target_include_directories( grid_opt PRIVATE ${PROJECT_SOURCE_DIR}/tests )
 
-#add_executable( conv_cereal_to_hdf5 conv_cereal_to_hdf5.cxx standards.cxx basis/parse_basis.cxx )
-#target_link_libraries( conv_cereal_to_hdf5 PUBLIC gauxc gauxc_catch2 Eigen3::Eigen cereal )
-#target_include_directories( conv_cereal_to_hdf5 PRIVATE ${PROJECT_BINARY_DIR}/tests )
-#target_include_directories( conv_cereal_to_hdf5 PRIVATE ${PROJECT_SOURCE_DIR}/tests )
 
 add_test( NAME GAUXC_SERIAL_TEST COMMAND $<TARGET_FILE:gauxc_test> )
 if( GAUXC_ENABLE_MPI )

include/gauxc/atom.hpp

@@ -37,64 +37,66 @@ TEST_CASE( "Water / cc-pVDZ", "[collocation]" ) {
 
 #ifdef GENERATE_TESTS
 
-  std::ofstream ref_data( "water_cc-pVDZ_collocation.bin", std::ios::binary );
-  generate_collocation_data( mol, basis, ref_data );
+  generate_collocation_data( mol, basis, "water_cc-pVDZ_collocation.hdf5" );
 
 #else
 
-  std::ifstream ref_data( GAUXC_REF_DATA_PATH "/water_cc-pVDZ_collocation.bin",
-                          std::ios::binary );
+  std::string ref_file = GAUXC_REF_DATA_PATH "/water_cc-pVDZ_collocation.hdf5";
 
 #ifdef GAUXC_HAS_HOST
   SECTION( "Host Eval" ) {
-    test_host_collocation( basis, ref_data );
+    test_host_collocation( basis, ref_file );
   }
 
   SECTION( "Host Eval Grad" ) {
-    test_host_collocation_deriv1( basis, ref_data );
+    test_host_collocation_deriv1( basis, ref_file );
   }
 
   SECTION( "Host Eval Hessian" ) {
-    test_host_collocation_deriv2( basis, ref_data );
+    test_host_collocation_deriv2( basis, ref_file );
+  }
+
+  SECTION( "Host Eval Laplacian Gradient" ) {
+    test_host_collocation_deriv3( basis, ref_file );
   }
 #endif
 
 #ifdef GAUXC_HAS_CUDA
   BasisSetMap basis_map( basis, mol );
   SECTION( "CUDA Eval" ) {
-    test_cuda_collocation( basis, ref_data );
+    test_cuda_collocation( basis, ref_file );
   }
   SECTION( "CUDA Shell to Task Eval" ) {
-    test_cuda_collocation_shell_to_task( basis, basis_map, ref_data );
+    test_cuda_collocation_shell_to_task( basis, basis_map, ref_file );
   }
 
   SECTION( "CUDA Eval Grad" ) {
-    test_cuda_collocation_deriv1( basis, ref_data );
+    test_cuda_collocation_deriv1( basis, ref_file );
   }
   SECTION( "CUDA Shell to Task Eval Grad" ) {
-    test_cuda_collocation_shell_to_task_gradient( basis, basis_map, ref_data );
+    test_cuda_collocation_shell_to_task_gradient( basis, basis_map, ref_file );
   }
 
   SECTION( "CUDA Shell to Task Eval Hessian" ) {
-    test_cuda_collocation_shell_to_task_hessian( basis, basis_map, ref_data );
+    test_cuda_collocation_shell_to_task_hessian( basis, basis_map, ref_file );
   }
 
   SECTION( "CUDA Shell to Task Eval Laplacian" ) {
-    test_cuda_collocation_shell_to_task_laplacian( basis, basis_map, ref_data );
+    test_cuda_collocation_shell_to_task_laplacian( basis, basis_map, ref_file );
   }
 
   SECTION( "CUDA Shell to Task Eval Laplacian Gradient" ) {
-    test_cuda_collocation_shell_to_task_lapgrad( basis, basis_map, ref_data );
+    test_cuda_collocation_shell_to_task_lapgrad( basis, basis_map, ref_file );
   }
 #endif // GAUXC_HAS_CUDA
 
 #ifdef GAUXC_HAS_HIP
   SECTION( "HIP Eval" ) {
-    test_hip_collocation( basis, ref_data );
+    test_hip_collocation( basis, ref_file );
   }
 
   SECTION( "HIP Eval Grad" ) {
-    test_hip_collocation_deriv1( basis, ref_data );
+    test_hip_collocation_deriv1( basis, ref_file );
   }
 #endif // GAUXC_HAS_HIP
 

include/gauxc/external/cereal.hpp

@@ -49,7 +49,20 @@ struct ref_collocation_data {
 
 };
 
-void check_collocation_transpose( int npts, int nbf, const double* ref_val, const double* comp_val, std::string msg = "" ) {
+// Weights reference data structure
+struct ref_weights_data {
+  Molecule                   mol;
+  std::shared_ptr<MolMeta>   meta;
+  std::vector<XCTask>        tasks_unm;
+  std::vector<XCTask>        tasks_mod;
+
+  template <typename Archive>
+  void serialize( Archive& ar ) {
+    ar( mol, tasks_unm, tasks_mod );
+  }
+};
+
+inline void check_collocation_transpose( int npts, int nbf, const double* ref_val, const double* comp_val, std::string msg = "" ) {
 
   // Check transpose
   for( int i = 0; i < nbf;  ++i )
@@ -60,7 +73,7 @@ void check_collocation_transpose( int npts, int nbf, const double* ref_val, cons
 
 }
 
-void check_collocation( int npts, int nbf, const double* ref_val, const double* comp_val ) {
+inline void check_collocation( int npts, int nbf, const double* ref_val, const double* comp_val ) {
 
   for( int i = 0; i < nbf;  ++i )
   for( int j = 0; j < npts; ++j ) {

tests/CMakeLists.txt

@@ -11,6 +11,8 @@
  */
 #ifdef GAUXC_HAS_CUDA
 #include "collocation_common.hpp"
+#include "hdf5_test_serialization.hpp"
+#include "hdf5_test_serialization_impl.hpp"
 #include "device/common/collocation_device.hpp"
 #include "device_specific/cuda_util.hpp"
 #include <gauxc/basisset_map.hpp>
@@ -215,16 +217,12 @@ void cuda_check_collocation( const std::vector<XCDeviceTask>& tasks,
 
 
 
-void test_cuda_collocation_masked_combined( const BasisSet<double>& basis, std::ifstream& in_file, bool grad ) {
+void test_cuda_collocation_masked_combined( const BasisSet<double>& basis, const std::string& filename, bool grad ) {
 
 
 
   std::vector<ref_collocation_data> ref_data;
-
-  {
-    cereal::BinaryInputArchive ar( in_file );
-    ar( ref_data );
-  }
+  read_collocation_data(ref_data, filename);
 
 
   device_queue stream( std::make_shared<util::cuda_stream>() );
@@ -264,15 +262,16 @@ void test_cuda_collocation_masked_combined( const BasisSet<double>& basis, std::
 }
 
 void test_cuda_collocation( const BasisSet<double>& basis, 
-  std::ifstream& in_file ) {
+  const std::string& filename ) {
 
-  test_cuda_collocation_masked_combined( basis, in_file, false );
+  test_cuda_collocation_masked_combined( basis, filename, false );
 
 }
+
 void test_cuda_collocation_deriv1( const BasisSet<double>& basis,
-  std::ifstream& in_file ) {
+  const std::string& filename ) {
 
-  test_cuda_collocation_masked_combined( basis, in_file, true );
+  test_cuda_collocation_masked_combined( basis, filename, true );
 
 }
 
@@ -291,14 +290,11 @@ void test_cuda_collocation_deriv1( const BasisSet<double>& basis,
 
 
 void test_cuda_collocation_shell_to_task( const BasisSet<double>& basis,  const BasisSetMap& basis_map,
-  std::ifstream& in_file, bool grad, bool hess, bool lapl, bool lapl_grad) {
+  const std::string& filename, bool grad, bool hess, bool lapl, bool lapl_grad) {
 
   // Load reference data
   std::vector<ref_collocation_data> ref_data;
-  {
-    cereal::BinaryInputArchive ar( in_file );
-    ar( ref_data );
-  }
+  read_collocation_data(ref_data, filename);
 
   // Populate base task information
   device_queue stream( std::make_shared<util::cuda_stream>() );
@@ -435,35 +431,35 @@ void test_cuda_collocation_shell_to_task( const BasisSet<double>& basis,  const
 
 
 void test_cuda_collocation_shell_to_task( const BasisSet<double>& basis,  
-  const BasisSetMap& basis_map, std::ifstream& in_file) {
+  const BasisSetMap& basis_map, const std::string& filename) {
 
-  test_cuda_collocation_shell_to_task(basis,basis_map,in_file,false, false, false, false);
+  test_cuda_collocation_shell_to_task(basis,basis_map,filename,false, false, false, false);
 
 }
 void test_cuda_collocation_shell_to_task_gradient( const BasisSet<double>& basis,  
-  const BasisSetMap& basis_map, std::ifstream& in_file) {
+  const BasisSetMap& basis_map, const std::string& filename) {
 
-  test_cuda_collocation_shell_to_task(basis,basis_map,in_file,true, false, false, false);
+  test_cuda_collocation_shell_to_task(basis,basis_map,filename,true, false, false, false);
 
 }
 void test_cuda_collocation_shell_to_task_hessian( const BasisSet<double>& basis,  
-  const BasisSetMap& basis_map, std::ifstream& in_file) {
+  const BasisSetMap& basis_map, const std::string& filename) {
 
-  test_cuda_collocation_shell_to_task(basis,basis_map,in_file,true, true, false, false);
+  test_cuda_collocation_shell_to_task(basis,basis_map,filename,true, true, false, false);
 
 }
 
 void test_cuda_collocation_shell_to_task_laplacian( const BasisSet<double>& basis,  
-  const BasisSetMap& basis_map, std::ifstream& in_file) {
+  const BasisSetMap& basis_map, const std::string& filename) {
 
-  test_cuda_collocation_shell_to_task(basis,basis_map,in_file,true, false, true, false);
+  test_cuda_collocation_shell_to_task(basis,basis_map,filename,true, false, true, false);
 
 }
 
 void test_cuda_collocation_shell_to_task_lapgrad( const BasisSet<double>& basis,  
-  const BasisSetMap& basis_map, std::ifstream& in_file) {
+  const BasisSetMap& basis_map, const std::string& filename) {
 
-  test_cuda_collocation_shell_to_task(basis,basis_map,in_file,true, true, true, true);
+  test_cuda_collocation_shell_to_task(basis,basis_map,filename,true, true, true, true);
 
 }