OmniXAS for Lightshow

[shubharajkharel]

Omnixas Integration in Lightshow

Description

Self-contained modules to predcit site-XAS pymatgen structures using Omnixas models.

Models

• v1.1.1: Available in Omnixas Repository

Input

• Input is pymatgen Structure object. Useful I/O methods for pymatgen structures are documented in pyamtgen documentation which includes from_file, from_id, from_sites, from_spacegroup, from_str.

Supported File Formats

• use from_file to load CIF, POSCAR, CONTCAR, CHGCAR, LOCPOT, vasprun.xml, CSSR, Netcdf and pymatgen's JSON-serialized structures.

Usage

import matplotlib.pyplot as plt
material_structure_file = "mp-1005792/POSCAR"
strucutre = PymatgenStructure.from_file(material_structure_file)
spectrum = XASModel(element="Cu", type="FEFF").predict(strucutre, 8)
plt.plot(spectrum)