support exceptions in C/hpp APIs (#2344)

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

Author: njzjz

source/api_c/include/c_api.h

@@ -21,6 +21,14 @@ extern DP_Nlist* DP_NewNlist(int inum_,
                              int* numneigh_,
                              int** firstneigh_);
 
+/**
+ * @brief Check if there is any exceptions throw.
+ *
+ * @param dp The neighbor list to use.
+ * @return const char* error message.
+ */
+const char* DP_NlistCheckOK(DP_Nlist* dp);
+
 /**
  * @brief The deep potential.
  **/
@@ -446,6 +454,14 @@ double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp);
  */
 int DP_DeepPotModelDeviGetNumbTypes(DP_DeepPotModelDevi* dp);
 
+/**
+ * @brief Check if there is any exceptions throw.
+ *
+ * @param dp The DP model deviation to use.
+ * @return const char* error message.
+ */
+const char* DP_DeepPotModelDeviCheckOK(DP_DeepPotModelDevi* dp);
+
 /**
  * @brief Get the type map of a DP.
  * @param[in] dp The DP to use.
@@ -472,6 +488,14 @@ const char* DP_DeepPotGetTypeMap(DP_DeepPot* dp);
  **/
 typedef struct DP_DeepTensor DP_DeepTensor;
 
+/**
+ * @brief Check if there is any exceptions throw.
+ *
+ * @param dp The DP to use.
+ * @return const char* error message.
+ */
+const char* DP_DeepPotCheckOK(DP_DeepPot* dp);
+
 /**
  * @brief Deep Tensor constructor with initialization.
  * @param[in] c_model The name of the frozen model file.
@@ -755,6 +779,14 @@ int* DP_DeepTensorGetSelTypes(DP_DeepTensor* dt);
  */
 int DP_DeepTensorGetNumbSelTypes(DP_DeepTensor* dt);
 
+/**
+ * @brief Check if there is any exceptions throw.
+ *
+ * @param dt The Deep Tensor to use.
+ * @return const char* error message.
+ */
+const char* DP_DeepTensorCheckOK(DP_DeepTensor* dt);
+
 /**
  * @brief The dipole charge modifier.
  **/
@@ -878,6 +910,14 @@ int* DP_DipoleChargeModifierGetSelTypes(DP_DipoleChargeModifier* dt);
  */
 int DP_DipoleChargeModifierGetNumbSelTypes(DP_DipoleChargeModifier* dt);
 
+/**
+ * @brief Check if there is any exceptions throw.
+ *
+ * @param dcm The DipoleChargeModifier to use.
+ * @return const char* error message.
+ */
+const char* DP_DipoleChargeModifierCheckOK(DP_DipoleChargeModifier* dcm);
+
 /**
  * @brief Convert PBtxt to PB.
  * @param[in] c_pbtxt The name of the PBtxt file.

source/api_c/include/c_api_internal.h

@@ -1,34 +1,65 @@
+#include <string>
+
 #include "DataModifier.h"
 #include "DeepPot.h"
 #include "DeepTensor.h"
 #include "neighbor_list.h"
 
+// catch deepmd::deepmd_exception and store it in dp->exception
+// return nothing
+#define DP_REQUIRES_OK(dp, xx)              \
+  try {                                     \
+    xx;                                     \
+  } catch (deepmd::deepmd_exception & ex) { \
+    dp->exception = std::string(ex.what()); \
+    return;                                 \
+  }
+
+#define DP_NEW_OK(dpcls, xx)                     \
+  try {                                          \
+    xx;                                          \
+  } catch (deepmd::deepmd_exception & ex) {      \
+    dpcls* _new_dp = new dpcls;                  \
+    _new_dp->exception = std::string(ex.what()); \
+    return _new_dp;                              \
+  }
+
 struct DP_Nlist {
+  DP_Nlist();
   DP_Nlist(deepmd::InputNlist& nl);
 
   deepmd::InputNlist nl;
+  std::string exception;
 };
 
 struct DP_DeepPot {
+  DP_DeepPot();
   DP_DeepPot(deepmd::DeepPot& dp);
 
   deepmd::DeepPot dp;
+  std::string exception;
 };
 
 struct DP_DeepPotModelDevi {
+  DP_DeepPotModelDevi();
   DP_DeepPotModelDevi(deepmd::DeepPotModelDevi& dp);
 
   deepmd::DeepPotModelDevi dp;
+  std::string exception;
 };
 
 struct DP_DeepTensor {
+  DP_DeepTensor();
   DP_DeepTensor(deepmd::DeepTensor& dt);
 
   deepmd::DeepTensor dt;
+  std::string exception;
 };
 
 struct DP_DipoleChargeModifier {
+  DP_DipoleChargeModifier();
   DP_DipoleChargeModifier(deepmd::DipoleChargeModifier& dcm);
 
   deepmd::DipoleChargeModifier dcm;
+  std::string exception;
 };

source/api_c/include/deepmd.hpp

@@ -8,12 +8,35 @@ This header-only library provides a C++ 11 interface to the DeePMD-kit C API.
 
 #include <algorithm>
 #include <cassert>
+#include <exception>
 #include <iostream>
 #include <string>
 #include <vector>
 
 #include "c_api.h"
 
+namespace deepmd {
+namespace hpp {
+/**
+ * @brief General DeePMD-kit exception. Throw if anything doesn't work.
+ **/
+struct deepmd_exception : public std::runtime_error {
+ public:
+  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){};
+};
+}  // namespace hpp
+}  // namespace deepmd
+
+/**
+ * @brief Check if any exceptions throw in the C++ API. Throw if possible.
+ */
+#define DP_CHECK_OK(check_func, dp)     \
+  const char *err_msg = check_func(dp); \
+  if (strlen(err_msg))                  \
+    throw deepmd::hpp::deepmd_exception(std::string(err_msg));
+
 template <typename FPTYPE>
 inline void _DP_DeepPotCompute(DP_DeepPot *dp,
                                const int nframes,
@@ -422,13 +445,17 @@ struct InputNlist {
         ilist(nullptr),
         numneigh(nullptr),
         firstneigh(nullptr),
-        nl(DP_NewNlist(0, nullptr, nullptr, nullptr)){};
+        nl(DP_NewNlist(0, nullptr, nullptr, nullptr)) {
+    DP_CHECK_OK(DP_NlistCheckOK, nl);
+  };
   InputNlist(int inum_, int *ilist_, int *numneigh_, int **firstneigh_)
       : inum(inum_),
         ilist(ilist_),
         numneigh(numneigh_),
         firstneigh(firstneigh_),
-        nl(DP_NewNlist(inum_, ilist_, numneigh_, firstneigh_)){};
+        nl(DP_NewNlist(inum_, ilist_, numneigh_, firstneigh_)) {
+    DP_CHECK_OK(DP_NlistCheckOK, nl);
+  };
   /// @brief C API neighbor list.
   DP_Nlist *nl;
   /// @brief Number of core region atoms
@@ -504,6 +531,7 @@ class DeepPot {
       return;
     }
     dp = DP_NewDeepPotWithParam(model.c_str(), gpu_rank, file_content.c_str());
+    DP_CHECK_OK(DP_DeepPotCheckOK, dp);
   };
 
   /**
@@ -542,6 +570,7 @@ class DeepPot {
     _DP_DeepPotCompute<VALUETYPE>(dp, nframes, natoms, coord_, atype_, box_,
                                   nullptr, nullptr, ener_, force_, virial_,
                                   nullptr, nullptr);
+    DP_CHECK_OK(DP_DeepPotCheckOK, dp);
   };
   /**
    * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
@@ -589,6 +618,7 @@ class DeepPot {
     _DP_DeepPotCompute<VALUETYPE>(dp, nframes, natoms, coord_, atype_, box_,
                                   nullptr, nullptr, ener_, force_, virial_,
                                   atomic_ener_, atomic_virial_);
+    DP_CHECK_OK(DP_DeepPotCheckOK, dp);
   };
 
   /**
@@ -634,6 +664,7 @@ class DeepPot {
     _DP_DeepPotComputeNList<VALUETYPE>(
         dp, nframes, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago,
         nullptr, nullptr, ener_, force_, virial_, nullptr, nullptr);
+    DP_CHECK_OK(DP_DeepPotCheckOK, dp);
   };
   /**
    * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
@@ -687,6 +718,7 @@ class DeepPot {
     _DP_DeepPotComputeNList<VALUETYPE>(
         dp, nframes, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago,
         nullptr, nullptr, ener_, force_, virial_, atomic_ener_, atomic_virial_);
+    DP_CHECK_OK(DP_DeepPotCheckOK, dp);
   };
   /**
    * @brief Get the cutoff radius.
@@ -759,6 +791,7 @@ class DeepPotModelDevi {
     for (std::string const &str : models) cstrings.push_back(str.data());
 
     dp = DP_NewDeepPotModelDevi(cstrings.data(), cstrings.size());
+    DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp);
     numb_models = models.size();
   };
 
@@ -804,6 +837,7 @@ class DeepPotModelDevi {
     _DP_DeepPotModelDeviComputeNList<VALUETYPE>(
         dp, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, ener_,
         force_, virial_, nullptr, nullptr);
+    DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp);
 
     // reshape
     ener.resize(numb_models);
@@ -867,6 +901,7 @@ class DeepPotModelDevi {
     _DP_DeepPotModelDeviComputeNList<VALUETYPE>(
         dp, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, ener_,
         force_, virial_, atomic_ener_, atomic_virial_);
+    DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp);
 
     // reshape
     ener.resize(numb_models);
@@ -945,6 +980,7 @@ class DeepTensor {
       return;
     }
     dt = DP_NewDeepTensorWithParam(model.c_str(), gpu_rank, name_scope.c_str());
+    DP_CHECK_OK(DP_DeepTensorCheckOK, dt);
     odim = output_dim();
     nsel_types = DP_DeepTensorGetNumbSelTypes(dt);
   };
@@ -979,6 +1015,7 @@ class DeepTensor {
 
     _DP_DeepTensorComputeTensor<VALUETYPE>(dt, natoms, coord_, atype_, box_,
                                            p_tensor, p_size);
+    DP_CHECK_OK(DP_DeepTensorCheckOK, dt);
 
     tensor.resize(size);
     std::copy(tensor_, tensor_ + size, tensor.begin());
@@ -1021,6 +1058,7 @@ class DeepTensor {
     _DP_DeepTensorComputeTensorNList<VALUETYPE>(dt, natoms, coord_, atype_,
                                                 box_, nghost, lmp_list.nl,
                                                 p_tensor, p_size);
+    DP_CHECK_OK(DP_DeepTensorCheckOK, dt);
 
     tensor.resize(size);
     std::copy(tensor_, tensor_ + size, tensor.begin());
@@ -1064,6 +1102,7 @@ class DeepTensor {
     _DP_DeepTensorCompute<VALUETYPE>(dt, natoms, coord_, atype_, box_,
                                      global_tensor_, force_, virial_, nullptr,
                                      nullptr, nullptr);
+    DP_CHECK_OK(DP_DeepTensorCheckOK, dt);
   };
   /**
    * @brief Evaluate the global tensor, force, virial, atomic tensor, and atomic
@@ -1114,6 +1153,7 @@ class DeepTensor {
     _DP_DeepTensorCompute<VALUETYPE>(
         dt, natoms, coord_, atype_, box_, global_tensor_, force_, virial_,
         p_atomic_tensor, atomic_virial_, p_size_at);
+    DP_CHECK_OK(DP_DeepTensorCheckOK, dt);
 
     atom_tensor.resize(size_at);
     std::copy(atomic_tensor_, atomic_tensor_ + size_at, atom_tensor.begin());
@@ -1161,6 +1201,7 @@ class DeepTensor {
     _DP_DeepTensorComputeNList<VALUETYPE>(
         dt, natoms, coord_, atype_, box_, nghost, lmp_list.nl, global_tensor_,
         force_, virial_, nullptr, nullptr, nullptr);
+    DP_CHECK_OK(DP_DeepTensorCheckOK, dt);
   };
   /**
    * @brief Evaluate the global tensor, force, virial, atomic tensor, and atomic
@@ -1215,6 +1256,7 @@ class DeepTensor {
     _DP_DeepTensorComputeNList<VALUETYPE>(
         dt, natoms, coord_, atype_, box_, nghost, lmp_list.nl, global_tensor_,
         force_, virial_, p_atomic_tensor, atomic_virial_, p_size_at);
+    DP_CHECK_OK(DP_DeepTensorCheckOK, dt);
 
     atom_tensor.resize(size_at);
     std::copy(atomic_tensor_, atomic_tensor_ + size_at, atom_tensor.begin());
@@ -1302,6 +1344,7 @@ class DipoleChargeModifier {
     }
     dcm = DP_NewDipoleChargeModifierWithParam(model.c_str(), gpu_rank,
                                               name_scope.c_str());
+    DP_CHECK_OK(DP_DipoleChargeModifierCheckOK, dcm);
     nsel_types = DP_DipoleChargeModifierGetNumbSelTypes(dcm);
   };
   /**
@@ -1350,6 +1393,7 @@ class DipoleChargeModifier {
     _DP_DipoleChargeModifierComputeNList<VALUETYPE>(
         dcm, natoms, dcoord, datype, dbox_, dpairs, npairs, delef, nghost,
         lmp_list.nl, dfcorr, dvcorr);
+    DP_CHECK_OK(DP_DipoleChargeModifierCheckOK, dcm);
   };
   /**
    * @brief Get the cutoff radius.