Moved program_version collection outside of try block to correctly co…

…llect program version even if a calculation fails.

CHANGELOG.md

@@ -9,6 +9,8 @@ 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.
 
 ## [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(