jarvis.io.calphad package¶

Submodules¶

jarvis.io.calphad.write_decorated_poscar module¶

Module handling input generation for CALPHAD.

CALPHAD requies to fix symmetry during IBRION = 7 optimization This module writes the POSCAR accordingly.

jarvis.io.calphad.write_decorated_poscar.decorate_T_F(options=[], coord=[], tol=0.01)[source]¶: Freeze coordinates based on symmetry.

jarvis.io.calphad.write_decorated_poscar.get_selective_dyn_decorated_atoms(atoms)[source]¶: Freeze coordinates based on symmetry.

Module contents¶

Modules for generating CALPHAD input or related files.