# /usr/bin/env python
# Copyright (c) The Dpmodeling Team.
import json
from monty.json import MontyDecoder, MontyEncoder, MSONable
"""
This module implements equivalents of the basic Entry objects, which
is the basic entity that can be used to perform many analyses. Entries
contain calculated information, typically from VASP or other electronic
structure codes. For example, Entries can be used as inputs for DeepMD-Kit.
"""
[docs]
class Entry(MSONable):
"""An lightweight Entry object containing key computed data
for storing purpose.
Parameters
----------
composition : Composition
Composition of the entry. For
flexibility, this can take the form of all the typical input
taken by a Composition, including a {symbol: amt} dict,
a string formula, and others.
inputs : dict
An dict of parameters associated with
the entry. Defaults to None.
data : dict
An dict of any additional data associated
with the entry. Defaults to None.
entry_id : obj
An optional id to uniquely identify the entry.
attribute :
Optional attribute of the entry. This can be used to
specify that the entry is a newly found compound, or to specify
a particular label for the entry, or else ... Used for further
analysis and plotting purposes. An attribute can be anything
but must be MSONable.
"""
def __init__(
self,
composition,
calculator,
inputs,
data,
entry_id=None,
attribute=None,
tag=None,
):
"""Initializes a Entry."""
from pymatgen.core.composition import Composition
self.composition = Composition(composition)
self.calculator = calculator
self.inputs = inputs
self.data = data
self.entry_id = entry_id
self.name = self.composition.reduced_formula
self.attribute = attribute
self.tag = tag
# def __eq__(self,other):
# if not self.composition == other.composition:
# return False
# if not self.calculator == other.calculator:
# return False
# if not self.inputs == other.inputs:
# return False
# if not self.data == other.data:
# return False
# if not self.name == other.name:
# return False
# if not self.attribute == other.attribute:
# return False
# if not self.tag == other.tag:
# return False
# return True
@property
def number_element(self):
return len(self.composition)
def __repr__(self):
output = [
f"Entry {self.entry_id} - {self.composition.formula}",
f"calculator: {self.calculator}",
]
return "\n".join(output)
def __str__(self):
return self.__repr__()
[docs]
@classmethod
def from_dict(cls, d):
dec = MontyDecoder()
return cls(
d["composition"],
d["calculator"],
inputs={k: dec.process_decoded(v) for k, v in d.get("inputs", {}).items()},
data={k: dec.process_decoded(v) for k, v in d.get("data", {}).items()},
entry_id=d.get("entry_id", None),
attribute=d["attribute"] if "attribute" in d else None,
tag=d["tag"] if "tag" in d else None,
)
[docs]
def as_dict(self):
return {
"@module": self.__class__.__module__,
"@class": self.__class__.__name__,
"composition": self.composition.as_dict(),
"calculator": self.calculator,
"inputs": json.loads(json.dumps(self.inputs, cls=MontyEncoder)),
"data": json.loads(json.dumps(self.data, cls=MontyEncoder)),
"entry_id": self.entry_id,
"attribute": self.attribute,
"tag": self.tag,
}
