jarvis.db.lammps_to_xml

Module to generate XML file for LAMMPS calculation.

Attributes

mp_jv

Functions

get_jvid([mp])	Get JARVIS-ID for MPID.
basic_data([data, source])	Get basic data for table.
write_xml([data, filename])	Write XML file.

Module Contents

jarvis.db.lammps_to_xml.mp_jv

jarvis.db.lammps_to_xml.get_jvid(mp='')

Get JARVIS-ID for MPID.

jarvis.db.lammps_to_xml.basic_data(data={}, source='JARVIS-FF-LAMMPS')

Get basic data for table.

jarvis.db.lammps_to_xml.write_xml(data={}, filename='temp.xml')

Write XML file.