findTDE

Base Module

Bash script to find TDE value for an atom using VASP AIMD/CGM or LAMMPS MD.
Syntax: find_tde [-c|p|f|h]
options:
c     KE convergence mode: standard or midpoint
p     Simulation program: vasp or lammps
f     LAMMPS force field: choose file
h     Print this Help.

Usage: find_tde [-h] [-c <standard|midpoint>] [-p <vasp|lammps>] [-f <lmp_ff.type>]

Submodules

• findtde.defect_analysis module
  • PBC_distance()
  • average_tde_vals()
  • cart2sph()
  • defect_analysis()
  • find_contcars()
  • find_defects_multi_files()
  • find_dumpfiles()
  • fp_sep_dist()
  • get_tde_from_datafile()
  • lat2sph()
  • parse_defect_properties()
  • pseudo_keys_from_file()
• findtde.io module
  • append_ftde_path()
  • find_contcars()
  • find_dumpfiles()
  • get_tde_from_datafile()
  • pseudo_keys_from_file()
  • pseudo_keys_to_file()
  • tde_data_gather()
  • write_sph_dirs()
• findtde.multi_tde module
  • find_multiple_tde()
  • find_multiple_tde_OLD()
  • lat2sph()
  • read_pseudo_atom_info()
  • rewrite_find_tde_calcs_keys()
  • scale_C3z_symmetry()
  • split_pseudo_atom_info()
  • write_find_tde_calcs()
  • write_sph_dirs()
• findtde.plotting module
• findtde.tde_analysis module
• findtde.utils module
  • angle_between()
  • cart2sph()
  • idw()
  • idw_heatmap()
  • lat2sph()
  • lattice_iconv()
  • scale_C3z_symmetry()
  • scale_C6z_symmetry()
  • sph2cart()
  • sph2lat()
  • unit_vector()
• findtde.vasp_vel_write module