Utility functions¶
find_utils.py module¶
Module containing utility functions to find files.
- pyzacros.utils.find_utils.find_file(name, path_to_search)¶
Find a given name file.
- pyzacros.utils.find_utils.find_input_files(engine: str, electronic_package: Optional[str] = None, path: Optional[str] = None) → list¶
Search enigne.yml or engine.yaml input files.
If none, engine standard input files will be searched. :return: A list of input files. :rtype : list.
- pyzacros.utils.find_utils.find_path_to_engine(settings: pyzacros.classes.KMCSettings.KMCSettings) → tuple¶
Find the path to the KMC engine using the sett.KMCEngine.path.
- Parm settings
KMCSettings object with the main settings of the KMC calculation.
- Return path_to_engine
The path to the engine.
- Rtype path_to_engine
str
pyzacros.utils.io_utils module¶
Module containing utilities to read/write data.
- pyzacros.utils.io_utils.read_input_data(engine: str, electronic_package: Optional[str] = None, path: Optional[str] = None)¶
Search input files. In increasing herarchical order.
Read engine standard input.
Read ab-initio output input.
Read formatted yaml or hdf5 files.
- Returns
instantiation of PLAMS-like settings according for the input files read.
- pyzacros.utils.io_utils.write_kmc_input_files(engine: str)¶
Write KMC input files.
- Parm engine
Name of the engine