Move compilation of CUDA code to NVRTC

.clang-format

@@ -66,7 +66,6 @@ IndentGotoLabels: true
 IndentPPDirectives: None
 IndentWidth:     4
 IndentWrappedFunctionNames: false
-InsertBraces: true
 KeepEmptyLinesAtTheStartOfBlocks: true
 MaxEmptyLinesToKeep: 1
 NamespaceIndentation: None

ci/pipeline.yml

@@ -35,5 +35,5 @@ test_job:
     SLURM_JOB_NUM_NODES: 1
     SLURM_PARTITION: normal
     SLURM_NTASKS: 1
-    SLURM_TIMELIMIT: '00:40:00'
+    SLURM_TIMELIMIT: '02:30:00'
     GIT_STRATEGY: fetch

setup.py

@@ -139,7 +139,7 @@ def run(self):
             "sphericart": [
                 "sphericart/lib/*",
                 "sphericart/include/*",
-            ]
+            ],
         },
         extras_require=extras_require,
     )

sphericart-jax/CMakeLists.txt

@@ -60,7 +60,7 @@ if(CMAKE_CUDA_COMPILER AND SPHERICART_ENABLE_CUDA)
 
     enable_language(CUDA)
     include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
-    set(CUDA_SOURCES ${CMAKE_CURRENT_LIST_DIR}/src/sphericart_jax_cuda.cu ${CMAKE_CURRENT_LIST_DIR}/src/sphericart_jax_cuda.cpp)
+    set(CUDA_SOURCES ${CMAKE_CURRENT_LIST_DIR}/src/sphericart_jax_cuda.cpp)
     pybind11_add_module(sphericart_jax_cuda ${CUDA_SOURCES})
     set_target_properties(sphericart_jax_cuda PROPERTIES CUDA_ARCHITECTURES native)
     install(TARGETS sphericart_jax_cuda DESTINATION sphericart_jax_cuda)

sphericart-jax/setup.py

@@ -93,6 +93,6 @@ def run(self):
             "sphericart-jax": [
                 "sphericart/jax/lib/*",
                 "sphericart/jax/include/*",
-            ]
+            ],
         },
     )

sphericart-jax/src/sphericart_jax_cpu.cpp

@@ -90,7 +90,6 @@ void cpu_sph_with_hessians(void* out_tuple, const void** in) {
 }
 
 // Registration of the custom calls with pybind11
-
 pybind11::dict Registrations() {
     pybind11::dict dict;
     dict["cpu_spherical_f32"] = EncapsulateFunction(cpu_sph<sphericart::SphericalHarmonics, float>);

sphericart-jax/src/sphericart_jax_cuda.cpp

@@ -2,38 +2,116 @@
 // devices. It is exposed as a standard pybind11 module defining "capsule"
 // objects containing our methods. For simplicity, we export a separate capsule
 // for each supported dtype.
-// This file is separated from `sphericart_jax_cuda.cu` because pybind11 does
-// not accept cuda files.
 
 #include <cstdlib>
 #include <map>
 #include <mutex>
 #include <tuple>
 
+#include "sphericart_cuda.hpp"
 #include "sphericart/pybind11_kernel_helpers.hpp"
-#include "sphericart/sphericart_jax_cuda.hpp"
 
-using namespace sphericart_jax;
-using namespace sphericart_jax::cuda;
+struct SphDescriptor {
+    std::int64_t n_samples;
+    std::int64_t lmax;
+};
 
-namespace {
+namespace sphericart_jax {
+namespace cuda {
 
-// Registration of the custom calls with pybind11
+template <template <typename> class C, typename T>
+using CacheMapCUDA = std::map<size_t, std::unique_ptr<C<T>>>;
+
+template <template <typename> class C, typename T>
+std::unique_ptr<C<T>>& _get_or_create_sph_cuda(size_t l_max) {
+    // Static map to cache instances based on parameters
+    static CacheMapCUDA<C, T> sph_cache;
+    static std::mutex cache_mutex;
+
+    // Check if instance exists in cache, if not create and store it
+    std::lock_guard<std::mutex> lock(cache_mutex);
+    auto it = sph_cache.find(l_max);
+    if (it == sph_cache.end()) {
+        it = sph_cache.insert({l_max, std::make_unique<C<T>>(l_max)}).first;
+    }
+    return it->second;
+}
+
+template <template <typename> class C, typename T>
+inline void cuda_sph(void* stream, void** in, const char* opaque, std::size_t opaque_len) {
+    // Parse the inputs
+    const T* xyz = reinterpret_cast<const T*>(in[0]);
+    T* sph = reinterpret_cast<T*>(in[1]);
+
+    const SphDescriptor& d = *UnpackDescriptor<SphDescriptor>(opaque, opaque_len);
+    const std::int64_t n_samples = d.n_samples;
+    const std::int64_t lmax = d.lmax;
+
+    auto& calculator = _get_or_create_sph_cuda<C, T>(lmax);
+
+    calculator->compute(xyz, n_samples, sph, stream);
+}
 
+template <template <typename> class C, typename T>
+inline void cuda_sph_with_gradients(
+    void* stream, void** in, const char* opaque, std::size_t opaque_len
+) {
+    // Parse the inputs
+    const T* xyz = reinterpret_cast<const T*>(in[0]);
+    T* sph = reinterpret_cast<T*>(in[1]);
+    T* dsph = reinterpret_cast<T*>(in[2]);
+
+    const SphDescriptor& d = *UnpackDescriptor<SphDescriptor>(opaque, opaque_len);
+    const std::int64_t n_samples = d.n_samples;
+    const std::int64_t lmax = d.lmax;
+
+    auto& calculator = _get_or_create_sph_cuda<C, T>(lmax);
+    calculator->compute_with_gradients(xyz, n_samples, sph, dsph, stream);
+}
+
+template <template <typename> class C, typename T>
+inline void cuda_sph_with_hessians(
+    void* stream, void** in, const char* opaque, std::size_t opaque_len
+) {
+    // Parse the inputs
+    const T* xyz = reinterpret_cast<const T*>(in[0]);
+    T* sph = reinterpret_cast<T*>(in[1]);
+    T* dsph = reinterpret_cast<T*>(in[2]);
+    T* ddsph = reinterpret_cast<T*>(in[3]);
+
+    const SphDescriptor& d = *UnpackDescriptor<SphDescriptor>(opaque, opaque_len);
+    const std::int64_t n_samples = d.n_samples;
+    const std::int64_t lmax = d.lmax;
+
+    auto& calculator = _get_or_create_sph_cuda<C, T>(lmax);
+    calculator->compute_with_hessians(xyz, n_samples, sph, dsph, ddsph, stream);
+}
+
+// Registration of the custom calls with pybind11
 pybind11::dict Registrations() {
     pybind11::dict dict;
-    dict["cuda_spherical_f32"] = EncapsulateFunction(cuda_spherical_f32);
-    dict["cuda_spherical_f64"] = EncapsulateFunction(cuda_spherical_f64);
-    dict["cuda_dspherical_f32"] = EncapsulateFunction(cuda_dspherical_f32);
-    dict["cuda_dspherical_f64"] = EncapsulateFunction(cuda_dspherical_f64);
-    dict["cuda_ddspherical_f32"] = EncapsulateFunction(cuda_ddspherical_f32);
-    dict["cuda_ddspherical_f64"] = EncapsulateFunction(cuda_ddspherical_f64);
-    dict["cuda_solid_f32"] = EncapsulateFunction(cuda_solid_f32);
-    dict["cuda_solid_f64"] = EncapsulateFunction(cuda_solid_f64);
-    dict["cuda_dsolid_f32"] = EncapsulateFunction(cuda_dsolid_f32);
-    dict["cuda_dsolid_f64"] = EncapsulateFunction(cuda_dsolid_f64);
-    dict["cuda_ddsolid_f32"] = EncapsulateFunction(cuda_ddsolid_f32);
-    dict["cuda_ddsolid_f64"] = EncapsulateFunction(cuda_ddsolid_f64);
+    dict["cuda_spherical_f32"] =
+        EncapsulateFunction(cuda_sph<sphericart::cuda::SphericalHarmonics, float>);
+    dict["cuda_spherical_f64"] =
+        EncapsulateFunction(cuda_sph<sphericart::cuda::SphericalHarmonics, double>);
+    dict["cuda_dspherical_f32"] =
+        EncapsulateFunction(cuda_sph_with_gradients<sphericart::cuda::SphericalHarmonics, float>);
+    dict["cuda_dspherical_f64"] =
+        EncapsulateFunction(cuda_sph_with_gradients<sphericart::cuda::SphericalHarmonics, double>);
+    dict["cuda_ddspherical_f32"] =
+        EncapsulateFunction(cuda_sph_with_hessians<sphericart::cuda::SphericalHarmonics, float>);
+    dict["cuda_ddspherical_f64"] =
+        EncapsulateFunction(cuda_sph_with_hessians<sphericart::cuda::SphericalHarmonics, double>);
+    dict["cuda_solid_f32"] = EncapsulateFunction(cuda_sph<sphericart::cuda::SolidHarmonics, float>);
+    dict["cuda_solid_f64"] = EncapsulateFunction(cuda_sph<sphericart::cuda::SolidHarmonics, double>);
+    dict["cuda_dsolid_f32"] =
+        EncapsulateFunction(cuda_sph_with_gradients<sphericart::cuda::SolidHarmonics, float>);
+    dict["cuda_dsolid_f64"] =
+        EncapsulateFunction(cuda_sph_with_gradients<sphericart::cuda::SolidHarmonics, double>);
+    dict["cuda_ddsolid_f32"] =
+        EncapsulateFunction(cuda_sph_with_hessians<sphericart::cuda::SolidHarmonics, float>);
+    dict["cuda_ddsolid_f64"] =
+        EncapsulateFunction(cuda_sph_with_hessians<sphericart::cuda::SolidHarmonics, double>);
     return dict;
 }
 
@@ -44,4 +122,5 @@ PYBIND11_MODULE(sphericart_jax_cuda, m) {
     });
 }
 
-} // namespace
+} // namespace cuda
+} // namespace sphericart_jax