Misc updates.

Author: JMorado

pyxdm/cli.py

@@ -10,9 +10,7 @@
 
 from .core import XDMSession
 from .partitioning import PartitioningSchemeFactory
-from .utils.formatting import (get_atomic_symbol, log_boxed_title,
-                               log_charges_populations, log_mol_info,
-                               log_table)
+from .utils.formatting import get_atomic_symbol, log_boxed_title, log_charges_populations, log_mol_info, log_table
 from .utils.io import write_h5_output
 
 logger = logging.getLogger(__name__)

pyxdm/utils/io.py

@@ -36,7 +36,7 @@ def dump_to_h5(grp: str, data: Any) -> None:
             # Simply overwrite old data
             if key in grp:
                 del grp[key]
-            if isinstance(value, int) or isinstance(value, float) or isinstance(value, np.ndarray) or isinstance(value, str):
+            if isinstance(value, (int, float, str, np.ndarray, list)):
                 grp[key] = value
             else:
                 subgrp = grp.require_group(key)