/VASP_HTC_framework

High-throughput calculation framework for VASP

Primary LanguagePythonMIT LicenseMIT

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 (version 2022.11.7 or earlier versions will do)

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.