jarvis.io.qe.inputs
¶
Modules for generating input files for QE.
Module Contents¶
Classes¶
Gnererate quantum espresso input files. |
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Obtain set of minimal QE input parameters. |
- class jarvis.io.qe.inputs.QEinfile(atoms=None, kpoints=None, psp_dir=None, input_params={}, url=None, sanitize=True, sanitize_tol=0.0002, psp_temp_name=None)[source]¶
Bases:
object
Gnererate quantum espresso input files.
jarvis.core.Atoms and Kpoints are required as inputs. For other input parameters, see https://www.quantum-espresso.org/Doc/INPUT_PW.html .