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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

Project details

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Files for vasprun-xml, version 1.0.0
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Filename, size vasprun_xml-1.0.0-py3-none-any.whl (23.5 kB) File type Wheel Python version py3 Upload date Hashes View
Filename, size vasprun-xml-1.0.0.tar.gz (12.1 kB) File type Source Python version None Upload date Hashes View

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