add back tests folder

source/api_cc/tests/.gitignore

@@ -0,0 +1,5 @@
+CTestTestfile.cmake
+Makefile
+cmake_install.cmake
+runUnitTests
+version.h

source/api_cc/tests/CMakeLists.txt

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+cmake_minimum_required(VERSION 3.9)
+project(deepmd_api_test)
+set(CMAKE_LINK_WHAT_YOU_USE TRUE)
+
+if (NOT DEFINED BUILD_CPP_IF) 
+  set(BUILD_CPP_IF TRUE)
+endif (NOT DEFINED BUILD_CPP_IF)
+add_definitions ("-DHIGH_PREC")
+
+enable_testing()
+
+set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -std=c++11")
+
+# model version
+file(READ ${PROJECT_SOURCE_DIR}/../../config/MODEL_VER MODEL_VERSION)
+string(REPLACE "\n" " " MODEL_VERSION ${MODEL_VERSION})
+message(STATUS "Supported model version: ${MODEL_VERSION}")
+
+set(libname "deepmd")
+set(LIB_BASE_DIR ${CMAKE_SOURCE_DIR}/../../lib)
+include_directories(${LIB_BASE_DIR}/include)
+file(GLOB LIB_SRC ${LIB_BASE_DIR}/src/*.cc ${LIB_BASE_DIR}/src/*.cpp)
+add_library(${libname} SHARED ${LIB_SRC})
+
+set(apiname "deepmd_api")
+set(API_BASE_DIR ${CMAKE_SOURCE_DIR}/../)
+include_directories(${API_BASE_DIR}/include)
+include_directories(${CMAKE_SOURCE_DIR})
+file(GLOB API_SRC ${API_BASE_DIR}/src/*.cc ${API_BASE_DIR}/src/*.cpp)
+add_library(${apiname} SHARED ${API_SRC})
+configure_file(
+  ${API_BASE_DIR}/include/version.h.in
+  ${CMAKE_SOURCE_DIR}/version.h
+  @ONLY
+)
+
+set(opname "deepmd_op")
+set(OP_BASE_DIR ${CMAKE_SOURCE_DIR}/../../op)
+# file(GLOB OP_SRC ${OP_BASE_DIR}/*.cc)
+file(GLOB OP_SRC ${OP_BASE_DIR}/prod_force.cc ${OP_BASE_DIR}/prod_virial.cc ${OP_BASE_DIR}/descrpt.cc ${OP_BASE_DIR}/descrpt_se_a_ef.cc ${OP_BASE_DIR}/descrpt_se_a_ef.cc ${OP_BASE_DIR}/descrpt_se_a_ef_para.cc ${OP_BASE_DIR}/descrpt_se_a_ef_vert.cc ${OP_BASE_DIR}/pair_tab.cc ${OP_BASE_DIR}/prod_force_multi_device.cc ${OP_BASE_DIR}/prod_virial_multi_device.cc ${OP_BASE_DIR}/soft_min.cc ${OP_BASE_DIR}/soft_min_force.cc ${OP_BASE_DIR}/soft_min_virial.cc ${OP_BASE_DIR}/ewald_recp.cc ${OP_BASE_DIR}/gelu_multi_device.cc ${OP_BASE_DIR}/map_aparam.cc ${OP_BASE_DIR}/neighbor_stat.cc ${OP_BASE_DIR}/unaggregated_grad.cc ${OP_BASE_DIR}/tabulate_multi_device.cc ${OP_BASE_DIR}/prod_env_mat_multi_device.cc)
+add_library(${opname} SHARED ${OP_SRC})
+
+list (APPEND CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/../../cmake/)
+find_package(tensorflow REQUIRED)
+include_directories(${TensorFlow_INCLUDE_DIRS})
+
+find_package(Threads)
+# find openmp
+find_package(OpenMP)
+if (OPENMP_FOUND)
+    set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
+    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
+endif()
+
+# define USE_CUDA_TOOLKIT
+if (DEFINED USE_CUDA_TOOLKIT)
+  if (USE_CUDA_TOOLKIT)
+    find_package(CUDA REQUIRED)
+  else()
+    message(STATUS "Will not build nv GPU support")
+  endif()
+else()
+  find_package(CUDA QUIET)  
+  if (CUDA_FOUND)
+    set(USE_CUDA_TOOLKIT TRUE)
+    message(STATUS "Found CUDA in ${CUDA_TOOLKIT_ROOT_DIR}, build nv GPU support")
+  else()
+    set(USE_CUDA_TOOLKIT FALSE)
+    message(STATUS "No cuda support found, will not build nv GPU support")
+  endif()
+endif()
+
+if (USE_CUDA_TOOLKIT)
+  add_definitions("-D GOOGLE_CUDA")
+  include_directories(${CUDA_INCLUDE_DIRS})
+  add_subdirectory(${LIB_BASE_DIR}/src/cuda cuda_binary_dir)
+endif()
+
+file(GLOB TEST_SRC test_*.cc)
+add_executable( runUnitTests ${TEST_SRC} )
+
+if (USE_CUDA_TOOLKIT)
+  target_link_libraries(runUnitTests gtest gtest_main ${libname} pthread deepmd_op_cuda)
+else()
+  target_link_libraries(runUnitTests gtest gtest_main ${libname} ${apiname} ${opname} pthread ${TensorFlow_LIBRARY})
+endif()
+add_test( runUnitTests runUnitTests )
+
+find_package(GTest)
+if(NOT GTEST_LIBRARY)
+  configure_file(../../cmake/googletest.cmake.in googletest-download/CMakeLists.txt)
+  execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" .
+    RESULT_VARIABLE result
+    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/googletest-download )
+  if(result)
+    message(FATAL_ERROR "CMake step for googletest failed: ${result}")
+  endif()
+  execute_process(COMMAND ${CMAKE_COMMAND} --build .
+    RESULT_VARIABLE result
+    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/googletest-download )
+  if(result)
+    message(FATAL_ERROR "Build step for googletest failed: ${result}")
+  endif()
+  set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
+  add_subdirectory(${CMAKE_CURRENT_BINARY_DIR}/googletest-src ${CMAKE_CURRENT_BINARY_DIR}/googletest-build EXCLUDE_FROM_ALL)
+else ()
+  include_directories(${GTEST_INCLUDE_DIRS})
+endif ()

source/api_cc/tests/test_deepdipole.cc

@@ -0,0 +1,105 @@
+#include <gtest/gtest.h>
+#include <cmath>
+#include <algorithm>
+#include <fstream>
+#include <vector>
+#include "DeepTensor.h"
+#include "neighbor_list.h"
+#include "test_utils.h"
+
+#include "google/protobuf/text_format.h"
+#include "google/protobuf/io/zero_copy_stream_impl.h"
+#include <sys/types.h>
+#include <sys/stat.h>
+#include <fcntl.h>  
+
+class TestInferDeepDipole : public ::testing::Test
+{  
+protected:  
+  std::vector<double> coord = {
+    12.83, 2.56, 2.18,
+    12.09, 2.87, 2.74,
+    00.25, 3.32, 1.68,
+    3.36, 3.00, 1.81,
+    3.51, 2.51, 2.60,
+    4.27, 3.22, 1.56 
+  };
+  std::vector<int> atype = {
+    0, 1, 1, 0, 1, 1
+  };
+  std::vector<double> box = {
+    13., 0., 0., 0., 13., 0., 0., 0., 13.
+  };
+  std::vector<double> expected_d = {
+    -9.274180565967479195e-01,2.698028341272042496e+00,2.521268387140979117e-01,2.927260638453461628e+00,-8.571926301526779923e-01,1.667785136187720063e+00
+  };
+  int natoms;
+
+  deepmd::DeepTensor dp;
+
+  void SetUp() override {
+    std::string file_name = "../../tests/infer/deepdipole.pbtxt";
+    int fd = open(file_name.c_str(), O_RDONLY);
+    tensorflow::protobuf::io::ZeroCopyInputStream* input = new tensorflow::protobuf::io::FileInputStream(fd);
+    tensorflow::GraphDef graph_def;
+    tensorflow::protobuf::TextFormat::Parse(input, &graph_def);
+    delete input;
+    std::fstream output("deepdipole.pb", std::ios::out | std::ios::trunc | std::ios::binary);
+    graph_def.SerializeToOstream(&output);
+    // check the string by the following commands
+    // string txt;
+    // tensorflow::protobuf::TextFormat::PrintToString(graph_def, &txt);
+
+    dp.init("deepdipole.pb");
+
+    natoms = expected_d.size();
+  };
+
+  void TearDown() override {
+    remove( "deepdipole.pb" ) ;
+  };
+};
+
+
+TEST_F(TestInferDeepDipole, cpu_build_nlist)
+{
+  EXPECT_EQ(dp.cutoff(), 4.);
+  EXPECT_EQ(dp.numb_types(), 2);
+  EXPECT_EQ(dp.output_dim(), 3);
+  std::vector<int> sel_types = dp.sel_types();
+  EXPECT_EQ(sel_types.size(), 1);
+  EXPECT_EQ(sel_types[0], 0);
+
+  std::vector<double> value;
+  dp.compute(value, coord, atype, box);
+
+  EXPECT_EQ(value.size(), expected_d.size());
+  for(int ii = 0; ii < expected_d.size(); ++ii){
+    EXPECT_LT(fabs(value[ii] - expected_d[ii]), 1e-10);
+  }
+}
+
+TEST_F(TestInferDeepDipole, cpu_lmp_nlist)
+{
+  float rc = dp.cutoff();
+  int nloc = coord.size() / 3;  
+  std::vector<double> coord_cpy;
+  std::vector<int> atype_cpy, mapping;  
+  std::vector<int> ilist(nloc), numneigh(nloc);
+  std::vector<int*> firstneigh(nloc);
+  std::vector<std::vector<int > > nlist_data;
+  deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
+  _build_nlist(nlist_data, coord_cpy, atype_cpy, mapping,
+	       coord, atype, box, rc);
+  int nall = coord_cpy.size() / 3;
+  convert_nlist(inlist, nlist_data);  
+
+  std::vector<double> value;
+  dp.compute(value, coord_cpy, atype_cpy, box, nall-nloc, inlist);
+
+  EXPECT_EQ(value.size(), expected_d.size());
+  for(int ii = 0; ii < expected_d.size(); ++ii){
+    EXPECT_LT(fabs(value[ii] - expected_d[ii]), 1e-10);
+  }
+}
+

source/api_cc/tests/test_deeppolar.cc

@@ -0,0 +1,105 @@
+#include <gtest/gtest.h>
+#include <cmath>
+#include <algorithm>
+#include <fstream>
+#include <vector>
+#include "DeepTensor.h"
+#include "neighbor_list.h"
+#include "test_utils.h"
+
+#include "google/protobuf/text_format.h"
+#include "google/protobuf/io/zero_copy_stream_impl.h"
+#include <sys/types.h>
+#include <sys/stat.h>
+#include <fcntl.h>  
+
+class TestInferDeepPolar : public ::testing::Test
+{  
+protected:  
+  std::vector<double> coord = {
+    12.83, 2.56, 2.18,
+    12.09, 2.87, 2.74,
+    00.25, 3.32, 1.68,
+    3.36, 3.00, 1.81,
+    3.51, 2.51, 2.60,
+    4.27, 3.22, 1.56 
+  };
+  std::vector<int> atype = {
+    0, 1, 1, 0, 1, 1
+  };
+  std::vector<double> box = {
+    13., 0., 0., 0., 13., 0., 0., 0., 13.
+  };
+  std::vector<double> expected_d = {
+    1.061407927405987051e-01,-3.569013342133873778e-01,-2.862108976089940138e-02,-3.569013342133875444e-01,1.304367268874677244e+00,1.037647501453442256e-01,-2.862108976089940138e-02,1.037647501453441284e-01,8.100521520762453409e-03,1.236797829492216616e+00,-3.717307430531632262e-01,7.371515676976750919e-01,-3.717307430531630041e-01,1.127222682121889058e-01,-2.239181552775717510e-01,7.371515676976746478e-01,-2.239181552775717787e-01,4.448255365635306879e-01
+  };
+  int natoms;
+
+  deepmd::DeepTensor dp;
+
+  void SetUp() override {
+    std::string file_name = "../../tests/infer/deeppolar.pbtxt";
+    int fd = open(file_name.c_str(), O_RDONLY);
+    tensorflow::protobuf::io::ZeroCopyInputStream* input = new tensorflow::protobuf::io::FileInputStream(fd);
+    tensorflow::GraphDef graph_def;
+    tensorflow::protobuf::TextFormat::Parse(input, &graph_def);
+    delete input;
+    std::fstream output("deeppolar.pb", std::ios::out | std::ios::trunc | std::ios::binary);
+    graph_def.SerializeToOstream(&output);
+    // check the string by the following commands
+    // string txt;
+    // tensorflow::protobuf::TextFormat::PrintToString(graph_def, &txt);
+
+    dp.init("deeppolar.pb");
+
+    natoms = expected_d.size();
+  };
+
+  void TearDown() override {
+    remove( "deeppolar.pb" ) ;
+  };
+};
+
+
+TEST_F(TestInferDeepPolar, cpu_build_nlist)
+{
+  EXPECT_EQ(dp.cutoff(), 6.);
+  EXPECT_EQ(dp.numb_types(), 2);
+  EXPECT_EQ(dp.output_dim(), 9);
+  std::vector<int> sel_types = dp.sel_types();
+  EXPECT_EQ(sel_types.size(), 1);
+  EXPECT_EQ(sel_types[0], 0);
+
+  std::vector<double> value;
+  dp.compute(value, coord, atype, box);
+
+  EXPECT_EQ(value.size(), expected_d.size());
+  for(int ii = 0; ii < expected_d.size(); ++ii){
+    EXPECT_LT(fabs(value[ii] - expected_d[ii]), 1e-10);
+  }
+}
+
+TEST_F(TestInferDeepPolar, cpu_lmp_nlist)
+{
+  float rc = dp.cutoff();
+  int nloc = coord.size() / 3;  
+  std::vector<double> coord_cpy;
+  std::vector<int> atype_cpy, mapping;  
+  std::vector<int> ilist(nloc), numneigh(nloc);
+  std::vector<int*> firstneigh(nloc);
+  std::vector<std::vector<int > > nlist_data;
+  deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
+  _build_nlist(nlist_data, coord_cpy, atype_cpy, mapping,
+	       coord, atype, box, rc);
+  int nall = coord_cpy.size() / 3;
+  convert_nlist(inlist, nlist_data);  
+
+  std::vector<double> value;
+  dp.compute(value, coord_cpy, atype_cpy, box, nall-nloc, inlist);
+
+  EXPECT_EQ(value.size(), expected_d.size());
+  for(int ii = 0; ii < expected_d.size(); ++ii){
+    EXPECT_LT(fabs(value[ii] - expected_d[ii]), 1e-10);
+  }
+}
+