Merge pull request #40 from OpenBioSim/feature_version

Improve versioning

src/somd2/__init__.py

@@ -30,3 +30,30 @@
 from loguru import logger as _logger
 
 from . import runner
+
+# Store the somd2 version.
+from ._version import __version__
+
+# Store the sire version.
+from sire import __version__ as _sire_version
+from sire import __revisionid__ as _sire_revisionid
+
+# Determine whether we're being run interactively.
+try:
+    _shell = get_ipython().__class__.__name__
+    if _shell == "ZMQInteractiveShell":
+        _is_interactive = True  # Jupyter notebook or qtconsole
+    elif _shell == "TerminalInteractiveShell":
+        _is_interactive = True  # Terminal running IPython
+    else:
+        _is_interactive = False  # Other type (?)
+    del _shell
+except NameError:
+    _is_interactive = False  # Probably standard Python interpreter
+
+if not _is_interactive:
+    # Log the versions of somd2 and sire.
+    _logger.info(f"somd2 version: {__version__}")
+    _logger.info(f"sire version: {_sire_version}+{_sire_revisionid}")
+
+del _is_interactive

src/somd2/app/run.py

@@ -43,13 +43,6 @@ def cli():
 
     from somd2.io import yaml_to_dict
 
-    # Store the somd2 version.
-    from somd2._version import __version__
-
-    # Store the sire version.
-    from sire import __version__ as sire_version
-    from sire import __revisionid__ as sire_revisionid
-
     # Generate the parser.
     parser = Config._create_parser()
 
@@ -86,10 +79,6 @@ def cli():
     # Instantiate a Config object to validate the arguments.
     config = Config(**args)
 
-    # Log the versions of somd2 and sire.
-    _logger.info(f"somd2 version: {__version__}")
-    _logger.info(f"sire version: {sire_version}+{sire_revisionid}")
-
     # Instantiate a Runner object to run the simulation.
     runner = Runner(system, config)
 

src/somd2/runner/_runner.py

@@ -938,12 +938,16 @@ def _run(sim, is_restart=False):
                 raise
             self._sim._cleanup()
 
+        from somd2 import __version__, _sire_version, _sire_revisionid
+
         # Write final dataframe for the system to the energy trajectory file.
         # Note that sire s3 checkpoint files contain energy trajectory data, so this works even for restarts.
         _ = _dataframe_to_parquet(
             df,
             metadata={
                 "attrs": df.attrs,
+                "somd2 version": __version__,
+                "sire version": f"{_sire_version}+{_sire_revisionid}",
                 "lambda": str(lambda_value),
                 "lambda_array": self._lambda_values,
                 "lambda_grad": lambda_grad,