Fix: build process of wheel file

Author: urban233

README.md

@@ -24,7 +24,7 @@ To build the wheel file, follow these steps (the working directory is the reposi
 
 1. Set up the build environment by running:
    ```powershell
-   .\vendor\taskfile\bin\task.exe setup-build-env
+   .\setup_dev_env.bat
    ```
 
 2. Once the environment is set up and **activated**, build the wheel file with:
@@ -36,7 +36,8 @@ To build the wheel file, follow these steps (the working directory is the reposi
     .\.venv\Scripts\python.exe .\run_automation.py build-wheel
     ```
 
-3. After the build process completes, you can find the generated wheel file in the `dist` folder located in the project root.
+3. After the build process completes, you can find the generated wheel file in the `dist` folder located in the project root. 
+(Until now the wheel file has a wrong filename containing _none_ and _any_ but is only for **Windows x64**.)
 
 Feel free to contribute or test the files as needed.
 

pyproject.toml

@@ -14,6 +14,11 @@ authors = [
     {name = "Schrodinger", email = "pymol-users@lists.sourceforge.net"},
     {name = "Martin Urban",email = "martin.urban@studmail.w-hs.de"}
 ]
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.11",
+    "Operating System :: Microsoft :: Windows"
+]
 
 [build-system]
 requires = ["setuptools", "numpy==1.26.4", "toml"]

run_automation.py

@@ -157,11 +157,25 @@ def clean_install() -> None:
   )
 
 
+def copy_pymol_python_sources() -> None:
+  """Copies the pymol python sources to the src/python directory."""
+  tmp_src_path = pathlib.Path(PROJECT_ROOT_DIR / "src/python")
+  tmp_pymol_python_src_path = pathlib.Path(PROJECT_ROOT_DIR / "vendor/pymol-open-source/modules")
+  if not tmp_src_path.exists():
+    tmp_src_path.mkdir(parents=True)
+  shutil.copytree(
+    tmp_pymol_python_src_path,
+    tmp_src_path,
+    dirs_exist_ok=True
+  )
+
+
 def build_wheel() -> None:
   """Builds the wheel file for the python PyMOL package."""
   # Run the command using subprocess.run
+  copy_pymol_python_sources()
   subprocess.run(
-    [PYTHON_EXECUTABLE, 'setup.py', 'sdist', 'bdist_wheel'],
+    [PYTHON_EXECUTABLE, 'setup.py', 'bdist_wheel'],  # sdist does not create the correct directory hierarchy
     stdout=sys.stdout, stderr=sys.stderr, text=True
   )
 

setup.py

@@ -34,6 +34,7 @@
 
 
 class CustomInstall(install):
+  """Custom command for running pip install ."""
 
   def copy_pymol_python_sources(self) -> None:
     """Copies the pymol python sources to the src/python directory."""
@@ -49,7 +50,6 @@ def copy_pymol_python_sources(self) -> None:
   def run(self) -> None:
     """Run method that gets executed if pip install is run."""
     self.run_command("build_ext")
-    self.copy_pymol_python_sources()
     super().run()
     if not DEBUG:
       shutil.rmtree(pathlib.Path(PROJECT_ROOT_DIR / "src"))