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
- elastic constants (to add)
- dielectric constants
- polarization
A full documentation has been moved to https://vasprun-xml.readthedocs.io/en/latest/index.html
1 maintainer
Metadata
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Release files for vasprun-xml 1.0.4
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| File | Size | Uploaded | Provenance | Actions |
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| vasprun-xml-1.0.4.tar.gz | 12.8 kB | Without provenance | Details for vasprun-xml-1.0.4.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| vasprun_xml-1.0.4-py3-none-any.whl | Python 3 | none | any | Details for vasprun_xml-1.0.4-py3-none-any.whl |
Total release size: 26.0 kB
Release files / vasprun-xml-1.0.4.tar.gz
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Release files / vasprun_xml-1.0.4-py3-none-any.whl
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| Tags | Python 3 |
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