diff --git a/src/mdevaluate/system.py b/src/mdevaluate/system.py index 86e1af5..15de993 100644 --- a/src/mdevaluate/system.py +++ b/src/mdevaluate/system.py @@ -42,3 +42,15 @@ class MDSystem(abc.ABC): ] ) run(["mv", hdf5_temp_file, hdf5_file]) + + +def load_and_concat_data(systems: list[MDSystem], key: str, verbose: bool = False): + data = [] + for system in systems: + try: + data.append(system.load_results(key=key)) + if verbose: + print(f"Load {system}") + except (FileNotFoundError, KeyError): + continue + return pd.concat(data, ignore_index=True)