get_supercell_size¶
- atomate2.common.jobs.qha.get_supercell_size(eos_output, min_length, max_length, prefer_90_degrees, allow_orthorhombic=False, **kwargs)[source]¶
Job to get the supercell size from an eos output.
- Parameters:
eos_output (dict) – output from eos state job
min_length (float) – minimum length of cell in Angstrom
max_length (float) – maximum length of cell in Angstrom
prefer_90_degrees (bool) – if True, the algorithm will try to find a cell with 90 degree angles first
allow_orthorhombic (bool) – if True, orthorhombic supercells are allowed
**kwargs – Additional parameters that can be set.
- Return type: