A python package for quick analysis of vasp calculation
Project description
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
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vasprun-xml-1.0.3.tar.gz
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