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Merged
wavefunction91 merged 7 commits into from
Dec 8, 2025
Merged

Remove Cereal from GauXC #163

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35ce0f9
First pass at no-cereal build, tests pass, needs further verification…
wavefunction91 Nov 25, 2025
c7ee92f
Fixup to unit tests
wavefunction91 Nov 25, 2025
4b0e0c4
Add missing files
wavefunction91 Nov 25, 2025
c82a254
Remove extra files ++ cmake
wavefunction91 Nov 25, 2025
351e227
Cereal begone!
wavefunction91 Nov 26, 2025
cf47998
Reorder derivative test functions in collocation_host.hpp (#164)
Copilot Dec 3, 2025
14214cf
Remove macro-based header guard in favor of pragma once (#166)
Copilot Dec 8, 2025
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4 changes: 0 additions & 4 deletions tests/CMakeLists.txt
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Expand Up @@ -91,10 +91,6 @@ target_include_directories( standalone_driver PRIVATE ${PROJECT_SOURCE_DIR}/test
#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 )
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34 changes: 18 additions & 16 deletions tests/collocation.cxx
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Expand Up @@ -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

Expand Down
18 changes: 16 additions & 2 deletions tests/collocation_common.hpp
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Expand Up @@ -22,6 +22,7 @@
using namespace GauXC;

#define MAX_NPTS_CHECK 67
#define REF_COLLOCATION_DATA_DEFINED // Guard for hdf5_test_serialization_impl.hpp

struct ref_collocation_data {
std::vector<int32_t> mask;
Expand Down Expand Up @@ -49,7 +50,20 @@ 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 )
Expand All @@ -60,7 +74,7 @@ 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 ) {
Expand Down
46 changes: 21 additions & 25 deletions tests/collocation_cuda.hpp
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Expand Up @@ -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>
Expand Down Expand Up @@ -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>() );
Expand Down Expand Up @@ -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 );

}

Expand All @@ -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>() );
Expand Down Expand Up @@ -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);

}

Expand Down
38 changes: 17 additions & 21 deletions tests/collocation_hip.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,8 @@
*/
#ifdef GAUXC_HAS_HIP
#include "collocation_common.hpp"
#include "hdf5_test_serialization.hpp"
#include "hdf5_test_serialization_impl.hpp"
#include "device/common/collocation_device.hpp"
#include "device_specific/hip_util.hpp"
#include <gauxc/basisset_map.hpp>
Expand Down Expand Up @@ -177,16 +179,12 @@ void hip_check_collocation( const std::vector<XCDeviceTask>& tasks,



void test_hip_collocation_masked_combined( const BasisSet<double>& basis, std::ifstream& in_file, bool grad ) {
void test_hip_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::hip_stream>() );
Expand Down Expand Up @@ -226,15 +224,16 @@ void test_hip_collocation_masked_combined( const BasisSet<double>& basis, std::i
}

void test_hip_collocation( const BasisSet<double>& basis,
std::ifstream& in_file ) {
const std::string& filename ) {

test_hip_collocation_masked_combined( basis, in_file, false );
test_hip_collocation_masked_combined( basis, filename, false );

}

void test_hip_collocation_deriv1( const BasisSet<double>& basis,
std::ifstream& in_file ) {
const std::string& filename ) {

test_hip_collocation_masked_combined( basis, in_file, true );
test_hip_collocation_masked_combined( basis, filename, true );

}

Expand All @@ -253,14 +252,11 @@ void test_hip_collocation_deriv1( const BasisSet<double>& basis,

#if 0
void test_hip_collocation_shell_to_task( const BasisSet<double>& basis, const BasisSetMap& basis_map,
std::ifstream& in_file, bool grad, bool hess) {
const std::string& filename, bool grad, bool hess) {

// 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::hip_stream>() );
Expand Down Expand Up @@ -389,21 +385,21 @@ void test_hip_collocation_shell_to_task( const BasisSet<double>& basis, const B


void test_hip_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_hip_collocation_shell_to_task(basis,basis_map,in_file,false, false);
test_hip_collocation_shell_to_task(basis,basis_map,filename,false, false);

}
void test_hip_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_hip_collocation_shell_to_task(basis,basis_map,in_file,true, false);
test_hip_collocation_shell_to_task(basis,basis_map,filename,true, false);

}
void test_hip_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_hip_collocation_shell_to_task(basis,basis_map,in_file,true, true);
test_hip_collocation_shell_to_task(basis,basis_map,filename,true, true);

}
#endif
Expand Down
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