Merge pull request #14 from hspark1212/v0.1.13

version 0.1.13

.github/workflows/build_wheels.yml

@@ -0,0 +1,26 @@
+name: Build and upload to PyPI
+
+on: [push, pull_request]
+
+jobs:
+  build_wheels:
+    name: Build wheels on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-22.04, macos-11, windows-2019]
+
+    steps:
+      - uses: actions/checkout@v4    
+
+      - name: Build wheels
+        uses: pypa/cibuildwheel@v2.16.2
+        env:
+            # Build wheels for CPython only, skipping PyPy
+            CIBW_BUILD: "cp*"
+            CIBW_SKIP: "*-pp*"
+
+      - uses: actions/upload-artifact@v3
+        with:
+          name: artifact-name
+          path: ./wheelhouse/*.whl

fast_grid/calculate_grid.py

@@ -30,7 +30,7 @@ def calculate_grid(
     float16: bool = False,
     emax: float = 5000.0,
     emin: float = -5000.0,
-    output_shape_grid: bool = False,
+    return_dict: bool = False,
 ) -> np.array:
     """Calculate the energy grid for a given structure and force field.
     It takes a structure (ase Atoms object or cif file path) and returns the energy grid.
@@ -54,7 +54,7 @@ def calculate_grid(
     :param float16: use float16 to save memory, defaults to False
     :param emax: clip energy values for better visualization, defaults to 5000.0
     :param emin: clip energy values for better visualization, defaults to -5000.0
-    :param output_shape_grid: output shape of energy grid, defaults to False
+    :param return_dict: return a dictionary of outputs, defaults to False
     :return: energy grid
     """
     # read structure
@@ -140,8 +140,13 @@ def calculate_grid(
         print(f"Visualizing energy grid | supercell {supercell}...")
         visualize_grid(pos_grid, pos_atoms, calculated_grid, emax, emin)
 
-    if output_shape_grid:
-        return calculated_grid.reshape(grid_size)
+    if return_dict:
+        return {
+            "atoms": atoms,  # supercelled atoms
+            "supercell": supercell,
+            "pos_grid": pos_grid,
+            "calculated_grid": calculated_grid,
+        }
 
     return calculated_grid
 

setup.py

@@ -4,7 +4,7 @@
 
 setup(
     name="fast-grid",
-    version="0.1.12",
+    version="0.1.13",
     description="Fast grid calculation",
     author="Hyunsoo Park",
     author_email="hpark@ic.ac.uk",
@@ -23,13 +23,20 @@
     package_data={"fast_grid": ["assets/*.csv"]},
     include_package_data=True,
     python_requires=">=3.9",
+    # readme
+    # long_description=open("README.md").read(),
+    # long_description_content_type="text/markdown",
     # cython
-    setup_requires=["cython"],
+    setup_requires=["cython", "numpy"],
     ext_modules=cythonize(
         [
             "fast_grid/libs/distance_matrix.pyx",
             "fast_grid/libs/potential.pyx",
-        ]
+        ],
+        compiler_directives={"language_level": "3"},
     ),
     include_dirs=[np.get_include()],
+    extras_require={
+        "pypy": ["pypy-cffi"]
+    },  # Additional configurations for PyPy compatibility
 )