Changelogs » Dfttk

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  New features
  (Contributor: `bocklund`_ , Peng_Gao, `hitliaomq`_ )
  * The relax scheme is optimized. (from ``ISIF=3`` to ``ISIF=2`` followed by ``ISIF=4``) (Peng_Gao)
  * Change the static workflow to dynamic workflow. (```` increase the data points atomately if the fitting of initial points is incorrect) (Peng_Gao)
  * Support run dfttk by command. (Add ``dfttk run [options]``) (`hitliaomq`_)
  * Support configrate dfttk automately. (Add ``dfttk config [options]``) (`hitliaomq`_)
  * Documents' enhance. (`hitliaomq`_)
  * Bug fix. (Including `8`_ ) (`bocklund`_, Peng_Gao, `hitliaomq`_)
  .. _`8`:


  Initial release. Includes
  (Contributor: `bocklund`_, `mxf469`_)
  * Gibbs workflow for stable structures
  * Analysis code and libraries for calculation quasiharmonic Gibbs energies with 0K, vibrational and thermal electronic contributions
  * Useful utilities for interfacing with structure, calculations and the Materials Project
  .. _`bocklund`:
  .. _`mxf469`:
  .. _`hitliaomq`: