update CMAKE

HydrogenSulfate · Sep 18, 2024 · a3c4663 · a3c4663
1 parent 482d588
commit a3c4663
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Showing 5 changed files with 669 additions and 172 deletions.
diff --git a/source/api_cc/CMakeLists.txt b/source/api_cc/CMakeLists.txt
@@ -23,10 +23,7 @@ if(ENABLE_PYTORCH
   target_link_libraries(${libname} PRIVATE "${TORCH_LIBRARIES}")
   target_compile_definitions(${libname} PRIVATE BUILD_PYTORCH)
 endif()
-if(ENABLE_PADDLE
-   AND "${OP_CXX_ABI_PT}" EQUAL "${OP_CXX_ABI}"
-       # LAMMPS and i-PI in the Python package are not ready - needs more work
-   AND NOT BUILD_PY_IF)
+if(ENABLE_PADDLE AND NOT BUILD_PY_IF)
   target_link_libraries(${libname} PRIVATE "${PADDLE_LIBRARIES}")
   target_compile_definitions(${libname} PRIVATE BUILD_PADDLE)
 endif()

diff --git a/source/api_cc/include/DeepPotPD.h b/source/api_cc/include/DeepPotPD.h
@@ -1,12 +1,13 @@
 // SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
-#include "paddle/include/paddle_inference_api.h"
+// #include "paddle/include/paddle_inference_api.h"
 // #include "paddle/extension.h"
 // #include "paddle/phi/backends/all_context.h"
 
 #include "DeepPot.h"
 #include "common.h"
+#include "commonPD.h"
 #include "neighbor_list.h"
 
 namespace deepmd {
@@ -177,19 +178,19 @@ class DeepPotPD : public DeepPotBase {
    *same aparam.
    * @param[in] atomic Whether to compute the atomic energy and virial.
    **/
-  template <typename VALUETYPE, typename ENERGYVTYPE>
-  void compute_mixed_type(ENERGYVTYPE& ener,
-                          std::vector<VALUETYPE>& force,
-                          std::vector<VALUETYPE>& virial,
-                          std::vector<VALUETYPE>& atom_energy,
-                          std::vector<VALUETYPE>& atom_virial,
-                          const int& nframes,
-                          const std::vector<VALUETYPE>& coord,
-                          const std::vector<int>& atype,
-                          const std::vector<VALUETYPE>& box,
-                          const std::vector<VALUETYPE>& fparam,
-                          const std::vector<VALUETYPE>& aparam,
-                          const bool atomic);
+  // template <typename VALUETYPE, typename ENERGYVTYPE>
+  // void compute_mixed_type(ENERGYVTYPE& ener,
+  //                         std::vector<VALUETYPE>& force,
+  //                         std::vector<VALUETYPE>& virial,
+  //                         std::vector<VALUETYPE>& atom_energy,
+  //                         std::vector<VALUETYPE>& atom_virial,
+  //                         const int& nframes,
+  //                         const std::vector<VALUETYPE>& coord,
+  //                         const std::vector<int>& atype,
+  //                         const std::vector<VALUETYPE>& box,
+  //                         const std::vector<VALUETYPE>& fparam,
+  //                         const std::vector<VALUETYPE>& aparam,
+  //                         const bool atomic);
 
  public:
   /**
@@ -327,6 +328,10 @@ class DeepPotPD : public DeepPotBase {
  private:
   int num_intra_nthreads, num_inter_nthreads;
   bool inited;
+
+  template <class VT>
+  VT get_scalar(const std::string& name) const;
+
   int ntypes;
   int ntypes_spin;
   int dfparam;
@@ -336,6 +341,7 @@ class DeepPotPD : public DeepPotBase {
   std::shared_ptr<paddle_infer::Predictor> predictor = nullptr;
   std::shared_ptr<paddle_infer::Config> config = nullptr;
   double rcut;
+  double cell_size;
   NeighborListData nlist_data;
   int max_num_neighbors;
   InputNlist nlist;

diff --git a/source/api_cc/include/version.h.in b/source/api_cc/include/version.h.in
@@ -10,4 +10,5 @@ const std::string global_git_branch="@GIT_BRANCH@";
 const std::string global_tf_include_dir="@TensorFlow_INCLUDE_DIRS@";
 const std::string global_tf_lib="@TensorFlow_LIBRARY@";
 const std::string global_pt_lib="@TORCH_LIBRARIES@";
+const std::string global_pd_lib="@PADDLE_LIBRARIES@";
 const std::string global_model_version="@MODEL_VERSION@";