jarvis.db.lammps_to_xml

Module to generate XML file for LAMMPS calculation.

Module Contents

Functions

get_jvid(mp='')

Get JARVIS-ID for MPID.

basic_data(data={}, source='JARVIS-FF-LAMMPS')

Get basic data for table.

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

Write XML file.

Attributes

mp_jv

jarvis.db.lammps_to_xml.mp_jv
jarvis.db.lammps_to_xml.get_jvid(mp='')[source]

Get JARVIS-ID for MPID.

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

Get basic data for table.

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

Write XML file.