Feature: Add Cell for pyabacus (#5247)

* add cell for pyabacus

* add io to support general stru formats

* fix test data

Author: jieli-matrix

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}")