Metadata-Version: 2.1
Name: vasprun-xml
Version: 1.0.0
Summary: A python package for quick analysis of vasp calculation
Home-page: https://github.com/qzhu2017/vasprun
Author: Qiang Zhu
Author-email: qiang.zhu@unlv.edu
License: MIT
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6.1
Description-Content-Type: text/markdown
Requires-Dist: lxml (>=4.2.5)
Requires-Dist: pandas (>=0.23.4)
Requires-Dist: numpy (>=1.13.3)
Requires-Dist: scipy (>=1.1.0)
Requires-Dist: matplotlib (>=2.0.0)
Requires-Dist: tabulate

vasprun-xml is used for quick analysis of vasp calculation solely from vasprun.xml. It has the following features:

- band gap calculation
- dos plot (total dos / orbital partial dos / atomic partial dos)
- band structure plot (with color map enhancement)
- incar/potcar/poscar generation
- force analysys
- KS orbital eigenvalue analysys
- dynamical matrix (to add)
- elastic constants (to add)
- dielectric constants (to add)

A full documentation has been moved to https://vasprun-xml.readthedocs.io/en/latest/index.html



