pyiron_atomistics.sphinx.input_writer.write_spin_constraints

pyiron_atomistics.sphinx.input_writer.write_spin_constraints#

pyiron_atomistics.sphinx.input_writer.write_spin_constraints(file_name='spins.in', cwd=None, magmoms=None, constraints=None)[source]#

Write a text file containing a list of all spins named spins.in - which is used for the external control scripts.

Parameters:

  • file_name (str) – name of the file to be written (optional)

  • cwd (str) – the current working directory (optinal)

  • spins_list (list) – list of spins