dfttk.data_extraction
Extract relevant data from VASP output files.
- dfttk.data_extraction.extract_atomic_masses(outcar_path)[source]
Extracts the atomic masses from an OUTCAR file and returns them as a dictionary with the species as the key and the mass as the value.
- Parameters:
outcar_path (
str) – path to an OUTCAR file.- Returns:
dictionary containing the atomic masses.
- Return type:
float
- dfttk.data_extraction.extract_average_mass(contcar_path, outcar_path, average='arithmetic')[source]
Calculates the average atomic mass of a structure from a CONTCAR file and an OUTCAR file.
- Parameters:
contcar_path (
str) – path to a CONTCAR file.outcar_path (
str) – path to an OUTCAR file.average (
str) – Type of average to calculate. Must be ‘arithmetic’, ‘geometric’, or ‘harmonic’. Defaults to “arithmetic”.
- Raises:
ValueError – If the average type is not recognized.
- Returns:
average atomic mass of the structure.
- Return type:
float
- dfttk.data_extraction.extract_mag_data(outcar_path)[source]
Extracts the magnetization data from an OUTCAR file and returns the data as a pandas DataFrame in the same format and headings as seen in the OUTCAR.
- Parameters:
outcar_path (
str) – path to an OUTCAR file.- Raises:
FileNotFoundError – if the OUTCAR file does not exist.
ValueError – if the magnetization headers are not found in the OUTCAR file.
- Returns:
DataFrame containing the magnetization data.
- Return type:
DataFrame
- dfttk.data_extraction.extract_tot_mag_data(outcar_path, contcar_path)[source]
Returns only the ‘tot’ magnetization of the last step for each specified ion.
- Parameters:
outcar_path (
str) – path to an OUTCAR file.contcar_path (
str) – path to a CONTCAR file.
- Returns:
a pandas DataFrame containing the ‘tot’ magnetization data.
- Return type:
DataFrame