import tempfile
from abc import (
ABC,
abstractmethod,
)
from pathlib import (
Path,
)
from typing import (
Dict,
List,
)
import dargs
import dpdata
[docs]
class ConfGenerator(ABC):
[docs]
@abstractmethod
def generate(
self,
type_map,
) -> dpdata.MultiSystems:
r"""Method of generating configurations.
Parameters
----------
type_map : List[str]
The type map.
Returns
-------
confs: dpdata.MultiSystems
The returned configurations in `dpdata.MultiSystems` format
"""
pass
[docs]
def get_file_content(
self,
type_map,
fmt="lammps/lmp",
) -> List[str]:
r"""Get the file content of configurations
Parameters
----------
type_map : List[str]
The type map.
Returns
-------
conf_list: List[str]
A list of file content of configurations.
"""
ret = []
ms = self.generate(type_map)
for ii in range(len(ms)):
ss = ms[ii]
for jj in range(ss.get_nframes()):
with tempfile.NamedTemporaryFile() as ft:
tf = Path(ft.name)
ss[jj].to(fmt, tf)
ret.append(tf.read_text())
return ret
[docs]
@staticmethod
@abstractmethod
def args() -> List[dargs.Argument]:
pass
[docs]
@classmethod
def normalize_config(
cls,
data: Dict = {},
strict: bool = True,
) -> Dict:
r"""Normalized the argument.
Parameters
----------
data : Dict
The input dict of arguments.
strict : bool
Strictly check the arguments.
Returns
-------
data: Dict
The normalized arguments.
"""
ta = cls.args()
base = dargs.Argument("base", dict, ta)
data = base.normalize_value(data, trim_pattern="_*")
base.check_value(data, strict=strict)
return data