findtde.io module

Python module of file management functions for findTDE calculations.

findtde.io.append_ftde_path(shell_config='.bashrc')

Function to append the findTDE path to the chosen shell configuration file.

findtde.io.find_contcars(tde_calc_dir=PosixPath('/home/docs/checkouts/readthedocs.org/user_builds/findtde/checkouts/stable/docs'), pseudo='*')

Function to create an array of post-CGM CONTCAR files for defect analysis.

findtde.io.find_dumpfiles(tde_calc_dir=PosixPath('/home/docs/checkouts/readthedocs.org/user_builds/findtde/checkouts/stable/docs'), pseudo='*')

Function to create an array of post-MD dump files for defect analysis.

findtde.io.get_tde_from_datafile(data_filepath='*_data.csv', e_tol=1.0, ke_cut=45)

Scans a findTDE *_data.csv file and returns the TDE value for the specified knockout type.

findtde.io.pseudo_keys_from_file(pseudo_keyfile=PosixPath('/home/docs/checkouts/readthedocs.org/user_builds/findtde/checkouts/stable/docs/pseudo_keys.csv'))

Function to convert a CSV file of pseudo keys to a dictionary.

findtde.io.pseudo_keys_to_file(pseudo_keys, pseudo_keyfile='/home/docs/checkouts/readthedocs.org/user_builds/findtde/checkouts/stable/docs/pseudo_keys.csv')

Function to convert a pseudo keys dictionary to a CSV.

findtde.io.tde_data_gather(ofile='all_tde_data.csv', tde_calc_dir=PosixPath('/home/docs/checkouts/readthedocs.org/user_builds/findtde/checkouts/stable/docs'))

Gathers all TDE data formatted as find_tde data.

findtde.io.write_sph_dirs(rpt, filepath='/home/docs/checkouts/readthedocs.org/user_builds/findtde/checkouts/stable/docs/sph_directions.csv')

Function to write spherical directions to a text/csv file for multi_tde.py use. Given a 2D array of spherical coordinates, writes array values to the file represented by the filepath string.