def set_cp2k_param(settings: Settings, param_dict: dict) -> None:
"""Placeholder."""
for block_name, block in param_dict.items():
# Create a to-be formatted string with user-specified units
unit = f'[{block.unit}]' + ' {}' if 'unit' in block else '{}'
# Get the to-be update list of settings
s = settings.get_nested(block['keys'])
if not isinstance(s, list):
_s = settings.get_nested(block['keys'][:-1])
s = _s[block['keys'][-1]] = []
for k, v in block.items():
if k in ('keys', 'unit'): # Skip
continue
value = unit.format(v)
atom = 'atoms' if len(k.split()) > 1 else 'atom'
atom_list = [i[atom] for i in s]
try: # Intersecting set
idx = atom_list.index(k)
s[idx].update({block_name: value})
except ValueError: # Disjoint set
new_block = Settings({atom: k, block_name: value})
s.append(new_block)
def _overlay_cp2k_settings(self, cp2k_settings: Settings,
name: str, columns: MutableSequence[int],
key_path: Sequence[str], key: Iterable[str],
unit: Iterable[str], default_unit: Iterable[Optional[str]],
post_process: Iterable[Optional[PostProcess]]) -> None:
"""Helper function for :meth:`PRMContainer.overlay_cp2k_settings`."""
# Extract the appropiate dict or sequence of dicts
try:
prm_iter = Settings.get_nested(cp2k_settings, key_path)
except KeyError:
return
else:
prm_iter = (prm_iter,) if isinstance(prm_iter, Mapping) else prm_iter
# Ensure that PRMContainter section is a DataFrame and not None
df = getattr(self, name)
if df is None:
df = pd.DataFrame()
setattr(self, name, df)
self._process_df(df, name)
# Extract, parse and write the values
for i, prm_dict in enumerate(prm_iter):
try: # Extract the appropiate values
index = prm_dict['atoms']
value_gen = (prm_dict[k] for k in key)
except KeyError as ex:
raise KeyError(f"Failed to extract the {ex!r} key from "
f"{key_path[-1]!r} block {i}") from ex
# Sanitize the values and convert them into appropiate units
iterator = zip(value_gen, unit, default_unit)
value_list = [parse_cp2k_value(*args) for args in iterator]
# Post-process the values
for i, (prm, func) in enumerate(zip(value_list, post_process)):
if func is not None:
value_list[i] = func(prm)
# Assign the values
df.loc[index, columns] = value_list
