Moved program_version collection outside of try block to correctly co…

…llect program version even if a calculation fails. Added confirm_version check to release.py.

CHANGELOG.md

@@ -9,6 +9,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 ### Changed
 
 - Only respect `collect_file` for for `Adapter.compute` if the adapter has `.uses_files=True`.
+- Moved the `program_version = self.program_version(stdout)` call from `BaseAdapter.compute(...)` to outside the `try` block so that program version is collected even if the calculation fails.
+- Cleaned up `xtb` cached version implementation.
+- Added `confirm_version` check to `release.py`.
 
 ## [0.7.4] - 2024-07-16
 

qcop/adapters/base.py

@@ -168,7 +168,6 @@ def compute(
                 # None value covers FileInput case
                 # TODO: Is there a type safe way to handle this??
                 output_dict["success"] = True
-                program_version = self.program_version(stdout)
 
                 # Optionally collect wavefunction file
                 if collect_wfn and not collect_files:
@@ -186,6 +185,7 @@ def compute(
                 output_dict["traceback"] = traceback.format_exc()
 
             wall_time = time() - start
+            program_version = self.program_version(stdout)
 
             # Construct Provenance object
             provenance = construct_provenance(

scripts/release.py

@@ -65,6 +65,27 @@ def run_git_commands(version):
     subprocess.run(["git", "push"], check=True)
 
 
+def confirm_version(version: str):
+    """Ask the user to confirm the version number before proceeding."""
+    while True:
+        response = (
+            input(f"Are you sure you want to release {version}? (Y/N): ")
+            .strip()
+            .lower()
+        )
+        if response == "y":
+            print("Proceeding with the release...")
+            return
+        elif response == "n":
+            print(
+                "Release cancelled. Please manually revert pyproject.toml and "
+                "CHANGELOG.md."
+            )
+            sys.exit(0)
+        else:
+            print("Invalid input. Please enter 'Y' or 'N'.")
+
+
 def main():
     """Main entry point for the script."""
     if len(sys.argv) != 2:
@@ -76,6 +97,7 @@ def main():
     repo_url = get_repo_url()
     update_version_with_poetry(version)
     update_changelog(version, repo_url)
+    confirm_version(version)
     run_git_commands(version)