Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-develop into rdmft

Author: JGHan7

CMakeLists.txt

@@ -39,6 +39,7 @@ option(ENABLE_RAPIDJSON "Enable rapid-json usage." OFF)
 option(ENABLE_CNPY "Enable cnpy usage." OFF)
 option(ENABLE_PEXSI "Enable support for PEXSI." OFF)
 option(ENABLE_CUSOLVERMP "Enable cusolvermp." OFF)
+option(USE_DSP "Enable DSP usage." OFF)
 
 # enable json support
 if(ENABLE_RAPIDJSON)
@@ -119,6 +120,12 @@ elseif(ENABLE_LCAO AND NOT ENABLE_MPI)
   set(ABACUS_BIN_NAME abacus_serial)
 endif()
 
+if (USE_DSP)
+  set(USE_ELPA OFF)
+  set(ENABLE_LCAO OFF)
+  set(ABACUS_BIN_NAME abacus_dsp)
+endif()
+
 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
 
 if(ENABLE_COVERAGE)
@@ -240,6 +247,11 @@ if(ENABLE_MPI)
   list(APPEND math_libs MPI::MPI_CXX)
 endif()
 
+if (USE_DSP)
+  target_link_libraries(${ABACUS_BIN_NAME} ${DIR_MTBLAS_LIBRARY})
+  add_compile_definitions(__DSP)
+endif()
+
 find_package(Threads REQUIRED)
 target_link_libraries(${ABACUS_BIN_NAME} Threads::Threads)
 

python/pyabacus/pyproject.toml

@@ -33,6 +33,15 @@ wheel.expand-macos-universal-tags = true
 cmake.verbose = true
 logging.level = "INFO"
 
+[tool.scikit-build.cmake.define]
+CMAKE_INSTALL_RPATH = "$ORIGIN"
+
+[tool.setuptools]
+package-dir = {"pyabacus" = "src/pyabacus"}
+
+[tool.setuptools.packages.find]
+where = ["src"]
+include = ["pyabacus*"]
 
 [tool.pytest.ini_options]
 minversion = "6.0"

python/pyabacus/src/pyabacus/__init__.py

@@ -1,7 +1,6 @@
 from __future__ import annotations
 
-__submodules__ = ["ModuleBase", "ModuleNAO", "hsolver"]
-
+__submodules__ = ["ModuleBase", "ModuleNAO", "hsolver", "Cell", "IntegralCalculator", "io"]
 __all__ = list(__submodules__)
 
 def __getattr__(attr):
@@ -13,4 +12,12 @@ def __getattr__(attr):
         return ModuleNAO
     elif attr == "hsolver":
         import pyabacus.hsolver as hsolver
-        return hsolver
+        return hsolver
+    elif attr == "Cell":
+        from .cell import Cell
+        return Cell
+    elif attr == "io":
+        import pyabacus.io as io
+        return io
+    else:
+        raise AttributeError(f"module {__name__} has no attribute {attr}")