Add --install-metadata option to register Sire package with conda.

doc/source/changelog.rst

@@ -27,6 +27,9 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
 
 * Add support for passing cell vectors to ``PyQMForce`` and ``TorchQMForce``.
 
+* Add ``--install-metadata`` option to ``setup.py`` to register development source installations
+  with ``conda``.
+
 `2025.3.0 <https://github.com/openbiosim/sire/compare/2025.2.0...2025.3.0>`__ - November 2025
 ---------------------------------------------------------------------------------------------
 

setup.py

@@ -20,12 +20,13 @@
 You can use `--skip-build` to skip the building of the corelib and wrappers
 """
 
-import sys
+import glob
+import json
 import os
 import platform
 import subprocess
 import shutil
-import glob
+import sys
 
 try:
     # We have to check the version, but we can't do this by
@@ -282,6 +283,14 @@ def parse_args():
         help="Skip the build of the C++ code (only use if you know that "
         "the C++ code is already built)",
     )
+    parser.add_argument(
+        "--install-metadata",
+        action="store_true",
+        default=False,
+        help="Install package metadata. This is useful when you are building "
+        "from source but still want to be able to query the installation using "
+        "conda list sire.",
+    )
     parser.add_argument(
         "action",
         nargs="*",
@@ -383,8 +392,8 @@ def conda_install(
         dependencies_to_skip = []
 
     for dependency in dependencies:
-	# remove any quotes from the dependency
-        dependency = dependency.replace("\"", "")
+        # remove any quotes from the dependency
+        dependency = dependency.replace('"', "")
 
         if dependency == "python" or is_installed(dependency, conda_exe):
             # no need to install again
@@ -472,10 +481,8 @@ def install_requires(install_bss_reqs=False, install_emle_reqs=False, yes=True):
         # this didn't import - we are missing setuptools
         print("Installing setuptools")
         conda_install(
-            ["setuptools"],
-            install_bss_reqs,
-            install_emle_reqs=False,
-            yes=yes)
+            ["setuptools"], install_bss_reqs, install_emle_reqs=False, yes=yes
+        )
         try:
             import pkg_resources
         except Exception:
@@ -920,6 +927,8 @@ def install(ncores: int = 1, npycores: int = 1):
 
 
 if __name__ == "__main__":
+    OLDPWD = os.getcwd()
+
     args = parse_args()
 
     if len(args.action) != 1:
@@ -985,3 +994,28 @@ def install(ncores: int = 1, npycores: int = 1):
             f"Unrecognised action '{action}'. Please use 'install_requires', "
             "'build', 'install' or 'install_module'"
         )
+
+    # Create minimist package metadata so that 'conda list sire' works.
+    if args.install_metadata:
+        os.chdir(OLDPWD)
+        if "CONDA_PREFIX" in os.environ:
+            metadata_dir = os.path.join(os.environ["CONDA_PREFIX"], "conda-meta")
+            if os.path.exists(metadata_dir):
+                # Get the Python version.
+                pyver = f"py{sys.version_info.major}{sys.version_info.minor}"
+                metadata = {
+                    "name": "sire",
+                    "version": open("version.txt").readline().strip(),
+                    "build": pyver,
+                    "build_number": 0,
+                    "channel": "local",
+                    "size": 0,
+                    "license": "GPL-3.0-or-later",
+                    "subdir": platform_string,
+                }
+                metadata_file = os.path.join(
+                    metadata_dir, f"sire-{metadata['version']}-{pyver}.json"
+                )
+                with open(metadata_file, "w") as f:
+                    json.dump(metadata, f, indent=2)
+                print(f"Created conda package metadata file: {metadata_file}")