Fix possible memory leak in constructors (deepmodeling#3062)

When a constructor throws an exception, it will not call the destructor
as the constructor is not finished. The memory leak happens here and is
detected by LeakSanitizer (thanks, @Cloudac7, for reminding me to use
it). We must catch the exception, delete the memory, and re-throw the
exception.

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

source/api_cc/src/DataModifier.cc

@@ -11,7 +11,13 @@ DipoleChargeModifier::DipoleChargeModifier(const std::string& model,
                                            const int& gpu_rank,
                                            const std::string& name_scope_)
     : inited(false), name_scope(name_scope_), graph_def(new GraphDef()) {
-  init(model, gpu_rank, name_scope_);
+  try {
+    init(model, gpu_rank, name_scope_);
+  } catch (...) {
+    // Clean up and rethrow, as the destructor will not be called
+    delete graph_def;
+    throw;
+  }
 }
 
 DipoleChargeModifier::~DipoleChargeModifier() { delete graph_def; };

source/api_cc/src/DeepPot.cc

@@ -404,7 +404,13 @@ DeepPot::DeepPot(const std::string& model,
                  const int& gpu_rank,
                  const std::string& file_content)
     : inited(false), init_nbor(false), graph_def(new GraphDef()) {
-  init(model, gpu_rank, file_content);
+  try {
+    init(model, gpu_rank, file_content);
+  } catch (...) {
+    // Clean up and rethrow, as the destructor will not be called
+    delete graph_def;
+    throw;
+  }
 }
 
 DeepPot::~DeepPot() { delete graph_def; }
@@ -1236,7 +1242,15 @@ DeepPotModelDevi::DeepPotModelDevi(
     const int& gpu_rank,
     const std::vector<std::string>& file_contents)
     : inited(false), init_nbor(false), numb_models(0) {
-  init(models, gpu_rank, file_contents);
+  try {
+    init(models, gpu_rank, file_contents);
+  } catch (...) {
+    // Clean up and rethrow, as the destructor will not be called
+    for (unsigned ii = 0; ii < numb_models; ++ii) {
+      delete graph_defs[ii];
+    }
+    throw;
+  }
 }
 
 DeepPotModelDevi::~DeepPotModelDevi() {

source/api_cc/src/DeepTensor.cc

@@ -10,7 +10,13 @@ DeepTensor::DeepTensor(const std::string &model,
                        const int &gpu_rank,
                        const std::string &name_scope_)
     : inited(false), name_scope(name_scope_), graph_def(new GraphDef()) {
-  init(model, gpu_rank, name_scope_);
+  try {
+    init(model, gpu_rank, name_scope_);
+  } catch (...) {
+    // Clean up and rethrow, as the destructor will not be called
+    delete graph_def;
+    throw;
+  }
 }
 
 DeepTensor::~DeepTensor() { delete graph_def; }

source/api_cc/tests/test_deepmd_exception.cc

@@ -10,7 +10,9 @@
 #include <string>
 #include <vector>
 
+#include "DataModifier.h"
 #include "DeepPot.h"
+#include "DeepTensor.h"
 #include "errors.h"
 TEST(TestDeepmdException, deepmdexception) {
   std::string expected_error_message = "DeePMD-kit Error: unittest";
@@ -21,6 +23,22 @@ TEST(TestDeepmdException, deepmdexception) {
   }
 }
 
-TEST(TestDeepmdException, deepmdexception_nofile) {
+TEST(TestDeepmdException, deepmdexception_nofile_deeppot) {
   ASSERT_THROW(deepmd::DeepPot("_no_such_file.pb"), deepmd::deepmd_exception);
 }
+
+TEST(TestDeepmdException, deepmdexception_nofile_deeppotmodeldevi) {
+  ASSERT_THROW(
+      deepmd::DeepPotModelDevi({"_no_such_file.pb", "_no_such_file.pb"}),
+      deepmd::deepmd_exception);
+}
+
+TEST(TestDeepmdException, deepmdexception_nofile_deeptensor) {
+  ASSERT_THROW(deepmd::DeepTensor("_no_such_file.pb"),
+               deepmd::deepmd_exception);
+}
+
+TEST(TestDeepmdException, deepmdexception_nofile_dipolechargemodifier) {
+  ASSERT_THROW(deepmd::DipoleChargeModifier("_no_such_file.pb"),
+               deepmd::deepmd_exception);
+}