initial release commit

Author: Yury Lysogorskiy

.version

@@ -0,0 +1 @@
+0.2.7

CMakeLists.txt

@@ -0,0 +1,133 @@
+cmake_minimum_required(VERSION 3.7)
+
+find_program(CMAKE_C_COMPILER NAMES $ENV{CC} gcc PATHS ENV PATH NO_DEFAULT_PATH)
+find_program(CMAKE_CXX_COMPILER NAMES $ENV{CXX} g++ PATHS ENV PATH NO_DEFAULT_PATH)
+project(pyace C CXX)
+
+set(CMAKE_CXX_STANDARD 11)
+
+# Set source directory
+#------------------------------------------------------
+set(SOURCE_DIR "src/pyace")
+set(ACE_DIR "lib/ace")
+
+#Headers
+#-------------------------------------------------------
+#include_directories(${SOURCE_DIR})
+include_directories(${SOURCE_DIR}/ace)
+include_directories(${SOURCE_DIR}/ace-evaluator)
+include_directories(${SOURCE_DIR}/utils)
+
+include_directories(${ACE_DIR}/src/fitting)
+include_directories(${ACE_DIR}/ace-evaluator/src)
+include_directories(${ACE_DIR}/ace-evaluator/extra)
+
+
+#   Add external libraries
+#-------------------------------------------------------
+
+#add_subdirectory(lib/yaml-cpp)
+set(YAML_INCLUDE_PATH lib/ace/ace-evaluator/lib/yaml-cpp/include)
+include_directories(${YAML_INCLUDE_PATH})
+
+set(WIGNER_PATH lib/ace/utils/wigner-cpp)
+set(WIGNER_INCLUDE_PATH ${WIGNER_PATH}/include/wigner)
+include_directories(${WIGNER_INCLUDE_PATH})
+
+add_subdirectory(lib/pybind11)
+if (NOT CMAKE_BUILD_TYPE)
+  set(CMAKE_BUILD_TYPE Release)
+endif ()
+
+# for advanced functionality
+# TODO: check speed influence of this flag
+add_definitions(-DEXTRA_C_PROJECTIONS)
+#add_definitions(-DDEBUG_FORCES_CALCULATIONS)
+#add_definitions(-DMULTIARRAY_INDICES_CHECK)
+add_subdirectory(lib/ace)
+
+#Now add sources
+#--------------------------------------------------------
+set(SOURCES_SHARMONICS "${ACE_DIR}/src/fitting/ace_couplings.cpp"
+            "${ACE_DIR}/src/fitting/ace_spherical_polar.cpp"
+            "${SOURCE_DIR}/ace/ace_spherical_polar_binding.cpp"
+            )
+
+set(SOURCES_COUPLING "${ACE_DIR}/src/fitting/ace_couplings.cpp"
+        "${ACE_DIR}/src/fitting/ace_clebsch_gordan.cpp"
+        "${SOURCE_DIR}/ace/ace_coupling_binding.cpp")
+
+set(SOURCES_BASIS "${ACE_DIR}/ace-evaluator/src/ace_c_basis.cpp"
+        "${ACE_DIR}/ace-evaluator/src/ace_radial.cpp"
+        "${ACE_DIR}/ace-evaluator/src/ace_spherical_cart.cpp"
+        "${ACE_DIR}/ace-evaluator/src/ace_abstract_basis.cpp"
+        "${ACE_DIR}/ace-evaluator/src/ace_flatten_basis.cpp"
+        "${ACE_DIR}/ace-evaluator/src/ships_radial.cpp"
+        "${ACE_DIR}/src/fitting/ace_b_basis.cpp"
+        "${ACE_DIR}/src/fitting/ace_b_basisfunction.cpp"
+        "${ACE_DIR}/src/fitting/ace_clebsch_gordan.cpp"
+        "${ACE_DIR}/src/fitting/ace_couplings.cpp"
+        "${ACE_DIR}/src/fitting/ace_yaml_input.cpp"
+        "${SOURCE_DIR}/ace-evaluator/ace_c_basis_binding.cpp"
+        "${SOURCE_DIR}/ace-evaluator/ace_bbasis_spec_helper.cpp"
+        "${SOURCE_DIR}/ace/ace_radial_helper.cpp"
+        "${SOURCE_DIR}/ace/ace_c_basisfunction_helper.cpp"
+        "${SOURCE_DIR}/ace/ace_c_basis_helper.cpp"
+  )
+
+set(SOURCES_EVALUATOR "${ACE_DIR}/ace-evaluator/src/ace_c_basis.cpp"
+             "${ACE_DIR}/ace-evaluator/src/ace_abstract_basis.cpp"
+             "${ACE_DIR}/ace-evaluator/src/ace_flatten_basis.cpp"
+             "${ACE_DIR}/ace-evaluator/src/ace_evaluator.cpp"
+             "${ACE_DIR}/ace-evaluator/src/ace_recursive.cpp"
+             "${ACE_DIR}/ace-evaluator/extra/ace_atoms.cpp"
+             "${ACE_DIR}/ace-evaluator/src/ace_radial.cpp"
+             "${ACE_DIR}/ace-evaluator/src/ace_spherical_cart.cpp"
+             "${ACE_DIR}/src/fitting/ace_b_evaluator.cpp"
+             "${ACE_DIR}/src/fitting/ace_b_basis.cpp"
+             "${ACE_DIR}/src/fitting/ace_clebsch_gordan.cpp"
+             "${ACE_DIR}/src/fitting/ace_yaml_input.cpp"
+             "${ACE_DIR}/src/fitting/ace_couplings.cpp"
+             "${SOURCE_DIR}/ace-evaluator/ace_evaluator_binding.cpp"
+        )
+
+set(SOURCES_CATOMICENVIRONMENT "${ACE_DIR}/ace-evaluator/extra/ace_atoms.cpp"
+            "${SOURCE_DIR}/utils/ace_atoms_binding.cpp")
+
+
+set(SOURCES_CALCULATOR
+        "${ACE_DIR}/ace-evaluator/src/ace_radial.cpp"
+        "${ACE_DIR}/ace-evaluator/src/ace_abstract_basis.cpp"
+        "${ACE_DIR}/ace-evaluator/extra/ace_atoms.cpp"
+        "${ACE_DIR}/ace-evaluator/src/ace_spherical_cart.cpp"
+        "${ACE_DIR}/ace-evaluator/extra/ace_calculator.cpp"
+        "${ACE_DIR}/ace-evaluator/src/ace_evaluator.cpp"
+        "${SOURCE_DIR}/utils/ace_calculator_binding.cpp")
+
+
+# C++ FLAGS
+#---------------------------------------------------------
+#set(CMAKE_CXX_FLAGS "-Wall -Wextra")
+#set(CMAKE_CXX_FLAGS_DEBUG "-g")
+set(CMAKE_CXX_FLAGS_RELEASE "-Ofast -DNDEBUG")
+set(CMAKE_CXX_FLAGS_DEBUG "-Ofast -DNDEBUG")
+
+#Finally create the package
+#--------------------------------------------------------
+pybind11_add_module(sharmonics ${SOURCES_SHARMONICS} )
+
+pybind11_add_module(coupling ${SOURCES_COUPLING})
+target_link_libraries(coupling PRIVATE yaml-cpp-pace)
+
+
+pybind11_add_module(catomicenvironment ${SOURCES_CATOMICENVIRONMENT} )
+
+pybind11_add_module(basis ${SOURCES_BASIS} )
+target_link_libraries(basis PRIVATE yaml-cpp-pace)
+
+pybind11_add_module(evaluator ${SOURCES_EVALUATOR}  ${SOURCES_BASIS} )
+target_link_libraries(evaluator PRIVATE yaml-cpp-pace)
+
+pybind11_add_module(calculator ${SOURCES_CALCULATOR} )
+
+