[pre-commit.ci] auto fixes from pre-commit.com hooks

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deepmodeling · Jan 22, 2024 · d3befec · d3befec
1 parent dac7a76
commit d3befec
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Showing 5 changed files with 178 additions and 163 deletions.
diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h
@@ -1,9 +1,10 @@
 // SPDX-License-Identifier: LGPL-3.0-or-later
 #pragma once
 
+#include <torch/torch.h>
+
 #include "DeepPot.h"
 #include "commonPT.h"
-#include <torch/torch.h>
 
 namespace deepmd {
 /**
@@ -33,8 +34,7 @@ class DeepPotPT : public DeepPotBase {
    * @param[in] file_content The content of the model file. If it is not empty,
    *DP will read from the string instead of the file.
    **/
-  void init(const std::string& model,
-            const int& gpu_rank = 0);
+  void init(const std::string& model, const int& gpu_rank = 0);
 
  private:
   /**
@@ -63,13 +63,13 @@ class DeepPotPT : public DeepPotBase {
   void compute(ENERGYVTYPE& ener,
                std::vector<VALUETYPE>& force,
                std::vector<VALUETYPE>& virial,
-            //    std::vector<VALUETYPE>& atom_energy,
-            //    std::vector<VALUETYPE>& atom_virial,
+               //    std::vector<VALUETYPE>& atom_energy,
+               //    std::vector<VALUETYPE>& atom_virial,
                const std::vector<VALUETYPE>& coord,
                const std::vector<int>& atype,
                const std::vector<VALUETYPE>& box);
-            //    const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
-            //    const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
+  //    const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
+  //    const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
   /**
    * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
    *by using this DP.
@@ -99,16 +99,16 @@ class DeepPotPT : public DeepPotBase {
   void compute(ENERGYVTYPE& ener,
                std::vector<VALUETYPE>& force,
                std::vector<VALUETYPE>& virial,
-            //    std::vector<VALUETYPE>& atom_energy,
-            //    std::vector<VALUETYPE>& atom_virial,
+               //    std::vector<VALUETYPE>& atom_energy,
+               //    std::vector<VALUETYPE>& atom_virial,
                const std::vector<VALUETYPE>& coord,
                const std::vector<int>& atype,
                const std::vector<VALUETYPE>& box,
-            //    const int nghost,
+               //    const int nghost,
                const InputNlist& lmp_list,
                const int& ago);
-            //    const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
-            //    const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
+  //    const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
+  //    const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
   /**
    * @brief Evaluate the energy, force, and virial with the mixed type
    *by using this DP.
@@ -310,7 +310,6 @@ class DeepPotPT : public DeepPotBase {
       const std::vector<float>& aparam = std::vector<float>());
 
  private:
-
   bool inited;
   int ntypes;
   int ntypes_spin;
@@ -320,10 +319,10 @@ class DeepPotPT : public DeepPotBase {
   torch::jit::script::Module module;
   double rcut;
   NeighborListData nlist_data;
-  //InputNlist nlist;
+  // InputNlist nlist;
   int max_num_neighbors;
   int gpu_id;
-  at::Tensor firstneigh_tensor; 
+  at::Tensor firstneigh_tensor;
 };
 
 }  // namespace deepmd
diff --git a/source/api_cc/include/commonPT.h b/source/api_cc/include/commonPT.h
@@ -1,26 +1,29 @@
+// SPDX-License-Identifier: LGPL-3.0-or-later
 #include <torch/script.h>
 #ifndef COMMON_H
 #define COMMON_H
-#include <iostream>
-#include <cstdlib>
 #include <cstdint>
+#include <cstdlib>
+#include <iostream>
 #include <vector>
-#include "neighbor_list.h"
 
+#include "neighbor_list.h"
 
 struct NeighborListData {
   /// Array stores the core region atom's index
   std::vector<int> ilist;
   /// Array stores the core region atom's neighbor index
-  //std::vector<std::vector<int>> jlist;
-  int *jlist;
+  // std::vector<std::vector<int>> jlist;
+  int* jlist;
   /// Array stores the number of neighbors of core region atoms
   std::vector<int> numneigh;
   /// Array stores the the location of the first neighbor of core region atoms
   std::vector<int*> firstneigh;
 
  public:
-  void copy_from_nlist(const InputNlist& inlist, int& max_num_neighbors,int nnei);
-  //void make_inlist(InputNlist& inlist);
+  void copy_from_nlist(const InputNlist& inlist,
+                       int& max_num_neighbors,
+                       int nnei);
+  // void make_inlist(InputNlist& inlist);
 };
-#endif
+#endif
diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc
@@ -38,7 +38,7 @@ void DeepPot::init(const std::string& model,
     // TODO: throw errors if TF backend is not built, without mentioning TF
     dp = std::make_shared<deepmd::DeepPotTF>(model, gpu_rank, file_content);
   } else if (deepmd::DPBackend::PyTorch == backend) {
-    //throw deepmd::deepmd_exception("PyTorch backend is not supported yet");
+    // throw deepmd::deepmd_exception("PyTorch backend is not supported yet");
     dp = std::make_shared<deepmd::DeepPotPT>(model, gpu_rank, file_content);
   } else if (deepmd::DPBackend::Paddle == backend) {
     throw deepmd::deepmd_exception("PaddlePaddle backend is not supported yet");