scine_chemoton.reaction_rules

Functions

valid_element(element)

rtype: bool

Classes

BaseRule(*args, **kwargs)	Mainly exists for typing purposes, and default representation.
RuleSet([dict])	Mainly exists for typing purposes, and default representation.

class scine_chemoton.reaction_rules.BaseRule(*args, **kwargs)

Mainly exists for typing purposes, and default representation.

property name: str

class scine_chemoton.reaction_rules.RuleSet(dict=None, /, **kwargs)

Mainly exists for typing purposes, and default representation.

clear() → None.  Remove all items from D.

copy()

classmethod fromkeys(iterable, value=None)

get(k[, d]) → D[k] if k in D, else d.  d defaults to None.

items() → a set-like object providing a view on D's items

keys() → a set-like object providing a view on D's keys

pop(k[, d]) → v, remove specified key and return the corresponding value.

If key is not found, d is returned if given, otherwise KeyError is raised.

popitem() → (k, v), remove and return some (key, value) pair

as a 2-tuple; but raise KeyError if D is empty.

setdefault(k[, d]) → D.get(k,d), also set D[k]=d if k not in D

update([E, ]**F) → None.  Update D from mapping/iterable E and F.

If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k, v in F.items(): D[k] = v

values() → an object providing a view on D's values

scine_chemoton.reaction_rules.valid_element(element)

Return type:

bool

Modules

scine_chemoton.reaction_rules.distance_rules
scine_chemoton.reaction_rules.element_rules
scine_chemoton.reaction_rules.polarization_rules
scine_chemoton.reaction_rules.reaction_rule_library