nanotools.ext.io.ase module

Reads RESCU+ files.

Read multiple structures and results from rescuplus output files. Read structures from rescuplus input files.

nanotools.ext.io.ase.read_rescuplus_out(fileobj: TextIO | Path) → Atoms

Reads RESCU+ output files.

The atomistic configurations as well as results (energy, force, stress, magnetic moments) of the calculation are read for all configurations within the output JSON file.

Parameters:

fileobj (file|str) – A file object or filename

Returns:

The Atoms has a SinglePointCalculator attached with any results

parsed from the file.

Return type:

structure (Atoms)

nanotools.ext.io.ase.write_rescuplus_in(fid, atoms, **kwargs)

Create an input file for rescuplus.

Units are automatically converted from (angstrom/ev to bohr/hartree).

Parameters:

• fid (file)

• atoms (Atoms)

• input_data (dict)