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VASP_HTC_framework: a Python Framework for First-Principles Hight-throughput Calculations Using the Vienna Ab Initio Simulation Packages (VASP)

Master Branch: stable and work well on python2.7

upgrading_to_python_3 Branch: The branch we are working on to upgrade to python3

Package requirements: pymatgen

Please refer to Manual for the application and execution of this package.

A series of things to be added

  1. upgrade to python3

  2. set DIPOL

  3. read e_fermi and set EMIN & EMAX for DOS calculations.

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High-throughput calculation framework for VASP

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  • Python 99.8%
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