pyfrag_plotter.input package#
Submodules#
pyfrag_plotter.input.pyfrag_files module#
- pyfrag_plotter.input.pyfrag_files.get_pyfrag_files(pyfrag_dir: str) Tuple[str, str][source]#
Searches for pyfrag input files and pyfrag txt files in a given folder and returns a tuple containing the absolute path to the pyfrag input file and the pyfrag txt file
- Parameters:
pyfrag_dir (Union[List[str], str]) – The absolute path to the folder containing the pyfrag input files.
- Raises:
FileNotFoundError – If the pyfrag input file or pyfrag txt file could not be found in the same folder.
FileNotFoundError – If the returned list is empty.
- Returns:
A list of tuples containing the absolute path to the pyfrag input file and the pyfrag txt file.
- Return type:
List[Tuple[str, str]]
pyfrag_plotter.input.read_inputfile module#
- pyfrag_plotter.input.read_inputfile.read_inputfile(inputfile: str) Dict[str, Any][source]#
Extracts extra specifications from the PyFrag input file.
This function takes the PyFrag input file as an argument and extracts extra specifications such as orbitalenergy, overlap, population of a certain fragment and MO. The function returns a dictionary containing the extracted specifications.
- Parameters:
inputfile (str) – The PyFrag input file.
- Returns:
A dictionary containing the extracted specifications.
- Return type:
Dict[str, Any]
pyfrag_plotter.input.read_resultsfile module#
- pyfrag_plotter.input.read_resultsfile.read_results_file(results_file: str) DataFrame[source]#
A function to read the pyfrag output file (with “.txt” extension) and return a pandas dataframe.
- Parameters:
results_file (str) – The path to the results file (.txt).
- Returns:
A pandas dataframe containing the data with #IRC steps as index.
- Return type:
pd.DataFrame