deepmodeling · njzjz · Apr 23, 2024 · Apr 22, 2024 · Apr 23, 2024
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -29,7 +29,7 @@ repos:
         exclude: ^source/3rdparty
   - repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.3.7
+    rev: v0.4.1
     hooks:
       - id: ruff
         args: ["--fix"]
@@ -52,7 +52,7 @@ repos:
       - id: blacken-docs
   # C++
   - repo: https://github.com/pre-commit/mirrors-clang-format
-    rev: v18.1.3
+    rev: v18.1.4
     hooks:
       - id: clang-format
         exclude: ^source/3rdparty|source/lib/src/gpu/cudart/.+\.inc
@@ -76,7 +76,7 @@ repos:
       - id: cmake-format
       #- id: cmake-lint
   - repo: https://github.com/njzjz/mirrors-bibtex-tidy
-    rev: v1.11.0
+    rev: v1.13.0
     hooks:
       - id: bibtex-tidy
         args:

diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp
@@ -25,9 +25,9 @@ namespace hpp {
  **/
 struct deepmd_exception : public std::runtime_error {
  public:
-  deepmd_exception() : runtime_error("DeePMD-kit C API Error!"){};
+  deepmd_exception() : runtime_error("DeePMD-kit C API Error!") {};
   deepmd_exception(const std::string &msg)
-      : runtime_error(std::string("DeePMD-kit C API Error: ") + msg){};
+      : runtime_error(std::string("DeePMD-kit C API Error: ") + msg) {};
 };
 }  // namespace hpp
 }  // namespace deepmd
@@ -620,7 +620,7 @@ class DeepPot {
   /**
    * @brief DP constructor without initialization.
    **/
-  DeepPot() : dp(nullptr){};
+  DeepPot() : dp(nullptr) {};
   ~DeepPot() { DP_DeleteDeepPot(dp); };
   /**
    * @brief DP constructor with initialization.
@@ -1160,7 +1160,7 @@ class DeepPotModelDevi {
   /**
    * @brief DP model deviation constructor without initialization.
    **/
-  DeepPotModelDevi() : dp(nullptr){};
+  DeepPotModelDevi() : dp(nullptr) {};
   ~DeepPotModelDevi() { DP_DeleteDeepPotModelDevi(dp); };
   /**
    * @brief DP model deviation constructor with initialization.
@@ -1785,7 +1785,7 @@ class DeepTensor {
   /**
    * @brief Deep Tensor constructor without initialization.
    **/
-  DeepTensor() : dt(nullptr){};
+  DeepTensor() : dt(nullptr) {};
   ~DeepTensor() { DP_DeleteDeepTensor(dt); };
   /**
    * @brief DeepTensor constructor with initialization.
@@ -2161,7 +2161,7 @@ class DipoleChargeModifier {
   /**
    * @brief DipoleChargeModifier constructor without initialization.
    **/
-  DipoleChargeModifier() : dcm(nullptr){};
+  DipoleChargeModifier() : dcm(nullptr) {};
   ~DipoleChargeModifier() { DP_DeleteDipoleChargeModifier(dcm); };
   /**
    * @brief DipoleChargeModifier constructor with initialization.

diff --git a/source/api_c/tests/test_deeppot_a_hpp.cc b/source/api_c/tests/test_deeppot_a_hpp.cc
@@ -140,7 +140,7 @@ TYPED_TEST(TestInferDeepPotAHPP, cpu_build_nlist_numfv) {
 
    public:
     MyModel(deepmd::hpp::DeepPot& dp_, const std::vector<int>& atype_)
-        : mydp(dp_), atype(atype_){};
+        : mydp(dp_), atype(atype_) {};
     virtual void compute(double& ener,
                          std::vector<VALUETYPE>& force,
                          std::vector<VALUETYPE>& virial,

diff --git a/source/api_cc/include/DataModifier.h b/source/api_cc/include/DataModifier.h
@@ -14,7 +14,7 @@ class DipoleChargeModifierBase {
   /**
    * @brief Dipole charge modifier without initialization.
    **/
-  DipoleChargeModifierBase(){};
+  DipoleChargeModifierBase() {};
   /**
    * @brief Dipole charge modifier without initialization.
    * @param[in] model The name of the frozen model file.
@@ -24,7 +24,7 @@ class DipoleChargeModifierBase {
   DipoleChargeModifierBase(const std::string& model,
                            const int& gpu_rank = 0,
                            const std::string& name_scope = "");
-  virtual ~DipoleChargeModifierBase(){};
+  virtual ~DipoleChargeModifierBase() {};
   /**
    * @brief Initialize the dipole charge modifier.
    * @param[in] model The name of the frozen model file.

diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h
@@ -15,8 +15,8 @@ class DeepPotBase {
   /**
    * @brief DP constructor without initialization.
    **/
-  DeepPotBase(){};
-  virtual ~DeepPotBase(){};
+  DeepPotBase() {};
+  virtual ~DeepPotBase() {};
   /**
    * @brief DP constructor with initialization.
    * @param[in] model The name of the frozen model file.

diff --git a/source/api_cc/include/DeepTensor.h b/source/api_cc/include/DeepTensor.h
@@ -15,8 +15,8 @@ class DeepTensorBase {
   /**
    * @brief Deep Tensor constructor without initialization.
    **/
-  DeepTensorBase(){};
-  virtual ~DeepTensorBase(){};
+  DeepTensorBase() {};
+  virtual ~DeepTensorBase() {};
   /**
    * @brief Deep Tensor constructor with initialization..
    * @param[in] model The name of the frozen model file.

diff --git a/source/api_cc/include/common.h b/source/api_cc/include/common.h
@@ -164,9 +164,9 @@ void load_op_library();
  **/
 struct tf_exception : public deepmd::deepmd_exception {
  public:
-  tf_exception() : deepmd::deepmd_exception("TensorFlow Error!"){};
+  tf_exception() : deepmd::deepmd_exception("TensorFlow Error!") {};
   tf_exception(const std::string& msg)
-      : deepmd::deepmd_exception(std::string("TensorFlow Error: ") + msg){};
+      : deepmd::deepmd_exception(std::string("TensorFlow Error: ") + msg) {};
 };
 
 std::string name_prefix(const std::string& name_scope);

diff --git a/source/api_cc/src/DataModifier.cc b/source/api_cc/src/DataModifier.cc
@@ -17,7 +17,7 @@ DipoleChargeModifier::DipoleChargeModifier(const std::string& model,
   init(model, gpu_rank, name_scope_);
 }
 
-DipoleChargeModifier::~DipoleChargeModifier(){};
+DipoleChargeModifier::~DipoleChargeModifier() {};
 
 void DipoleChargeModifier::init(const std::string& model,
                                 const int& gpu_rank,

diff --git a/source/api_cc/tests/test_deeppot_a.cc b/source/api_cc/tests/test_deeppot_a.cc
@@ -143,7 +143,7 @@ TYPED_TEST(TestInferDeepPotA, cpu_build_nlist_numfv) {
 
    public:
     MyModel(deepmd::DeepPot& dp_, const std::vector<int>& atype_)
-        : mydp(dp_), atype(atype_){};
+        : mydp(dp_), atype(atype_) {};
     virtual void compute(double& ener,
                          std::vector<VALUETYPE>& force,
                          std::vector<VALUETYPE>& virial,

diff --git a/source/api_cc/tests/test_deeppot_pt.cc b/source/api_cc/tests/test_deeppot_pt.cc
@@ -125,7 +125,7 @@ TYPED_TEST(TestInferDeepPotAPt, cpu_build_nlist_numfv) {
 
    public:
     MyModel(deepmd::DeepPot& dp_, const std::vector<int>& atype_)
-        : mydp(dp_), atype(atype_){};
+        : mydp(dp_), atype(atype_) {};
     virtual void compute(double& ener,
                          std::vector<VALUETYPE>& force,
                          std::vector<VALUETYPE>& virial,

diff --git a/source/api_cc/tests/test_deeppot_r.cc b/source/api_cc/tests/test_deeppot_r.cc
@@ -143,7 +143,7 @@ TYPED_TEST(TestInferDeepPotR, cpu_build_nlist_numfv) {
 
    public:
     MyModel(deepmd::DeepPot& dp_, const std::vector<int>& atype_)
-        : mydp(dp_), atype(atype_){};
+        : mydp(dp_), atype(atype_) {};
     virtual void compute(double& ener,
                          std::vector<VALUETYPE>& force,
                          std::vector<VALUETYPE>& virial,

diff --git a/source/lib/include/errors.h b/source/lib/include/errors.h
@@ -10,15 +10,15 @@
  **/
 struct deepmd_exception : public std::runtime_error {
  public:
-  deepmd_exception() : runtime_error("DeePMD-kit Error!"){};
+  deepmd_exception() : runtime_error("DeePMD-kit Error!") {};
   deepmd_exception(const std::string& msg)
-      : runtime_error(std::string("DeePMD-kit Error: ") + msg){};
+      : runtime_error(std::string("DeePMD-kit Error: ") + msg) {};
 };
 
 struct deepmd_exception_oom : public deepmd_exception {
  public:
-  deepmd_exception_oom() : deepmd_exception("DeePMD-kit OOM!"){};
+  deepmd_exception_oom() : deepmd_exception("DeePMD-kit OOM!") {};
   deepmd_exception_oom(const std::string& msg)
-      : deepmd_exception(std::string("DeePMD-kit OOM: ") + msg){};
+      : deepmd_exception(std::string("DeePMD-kit OOM: ") + msg) {};
 };
 };  // namespace deepmd
diff --git a/source/lib/include/neighbor_list.h b/source/lib/include/neighbor_list.h
@@ -26,13 +26,13 @@ struct InputNlist {
   int* numneigh;
   /// Array stores the core region atom's neighbor index
   int** firstneigh;
-  InputNlist() : inum(0), ilist(NULL), numneigh(NULL), firstneigh(NULL){};
+  InputNlist() : inum(0), ilist(NULL), numneigh(NULL), firstneigh(NULL) {};
   InputNlist(int inum_, int* ilist_, int* numneigh_, int** firstneigh_)
       : inum(inum_),
         ilist(ilist_),
         numneigh(numneigh_),
-        firstneigh(firstneigh_){};
-  ~InputNlist(){};
+        firstneigh(firstneigh_) {};
+  ~InputNlist() {};
 };
 
 /**

diff --git a/source/lmp/pppm_dplr.h b/source/lmp/pppm_dplr.h
@@ -25,7 +25,7 @@ class PPPMDPLR : public PPPM {
 #else
   PPPMDPLR(class LAMMPS *);
 #endif
-  ~PPPMDPLR() override{};
+  ~PPPMDPLR() override {};
   void init() override;
   const std::vector<double> &get_fele() const { return fele; };
 

diff --git a/source/op/tf/add_flt_nvnmd.cc b/source/op/tf/add_flt_nvnmd.cc
@@ -52,7 +52,7 @@ template <typename Device, typename FPTYPE>
 class AddFltNvnmdOp : public OpKernel {
  public:
   /// Constructor.
-  explicit AddFltNvnmdOp(OpKernelConstruction* context) : OpKernel(context){};
+  explicit AddFltNvnmdOp(OpKernelConstruction* context) : OpKernel(context) {};
 
   /// Compute the descriptor
   /// param: context

diff --git a/source/op/tf/copy_flt_nvnmd.cc b/source/op/tf/copy_flt_nvnmd.cc
@@ -50,7 +50,7 @@ template <typename Device, typename FPTYPE>
 class CopyFltNvnmdOp : public OpKernel {
  public:
   /// Constructor.
-  explicit CopyFltNvnmdOp(OpKernelConstruction* context) : OpKernel(context){};
+  explicit CopyFltNvnmdOp(OpKernelConstruction* context) : OpKernel(context) {};
 
   /// Compute the descriptor
   /// param: context

diff --git a/source/op/tf/dotmul_flt_nvnmd.cc b/source/op/tf/dotmul_flt_nvnmd.cc
@@ -61,7 +61,7 @@ class DotmulFltNvnmdOp : public OpKernel {
  public:
   /// Constructor.
   explicit DotmulFltNvnmdOp(OpKernelConstruction *context)
-      : OpKernel(context){};
+      : OpKernel(context) {};
 
   /// Compute the descriptor
   /// param: context

diff --git a/source/op/tf/flt_nvnmd.cc b/source/op/tf/flt_nvnmd.cc
@@ -48,7 +48,7 @@ template <typename Device, typename FPTYPE>
 class FltNvnmdOp : public OpKernel {
  public:
   /// Constructor.
-  explicit FltNvnmdOp(OpKernelConstruction* context) : OpKernel(context){};
+  explicit FltNvnmdOp(OpKernelConstruction* context) : OpKernel(context) {};
 
   /// Compute the descriptor
   /// param: context

diff --git a/source/op/tf/mul_flt_nvnmd.cc b/source/op/tf/mul_flt_nvnmd.cc
@@ -52,7 +52,7 @@ template <typename Device, typename FPTYPE>
 class MulFltNvnmdOp : public OpKernel {
  public:
   /// Constructor.
-  explicit MulFltNvnmdOp(OpKernelConstruction* context) : OpKernel(context){};
+  explicit MulFltNvnmdOp(OpKernelConstruction* context) : OpKernel(context) {};
 
   /// Compute the descriptor
   /// param: context