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Welcome to gpaw-tools

gpaw-tools is a collection of python scripts that use ASE and GPAW for performing Density Functional Theory (DFT) calculations. Its aim is to lower the entry barrier and to provide an easy-to-use command line and graphical user interfaces for GPAW. It is mostly written for new DFT users who are running codes on their own PCs or on small group clusters.

Download now View it on GitHub

gpaw-tools have:

  1. A force-field quick optimization script quickoptimization.py for preliminary calculations using ASAP3/OpenKIM potentials.
  2. ciftoase.py script for transform CIF files to ASE’s own Atoms object.
  3. To choose better cut off energy, lattice parameter and k points, there are 3 scripts called optimize_cutoff.py, optimize_latticeparam.py and optimize_kpoints.py.
  4. The main solver script gpawsolver.py which can be run in PW (also with GW and EXX) or LCAO mode. It can do structure optimization, can use several different XCs, can do spin-polarized calculations, can calculate, draw and save tidily DOS and band structures, can calculate and save all-electron densities and can calculate optical properties in a very simple and organized way.
  5. A simple Graphical User Interface (GUI) for gpawsolve.py (and also you may say that GUI for GPAW) which is called gg.py.

More information about gpaw-tools idea, installation, usage and release notes can be found at related pages.

Download

Latest stable release: v21.12.0 download (tar.gz), download (zip)

Latest development release: download (tar.gz), download (zip)

News

  • gpaw-tools version 21.12.0 released (Dec 2, 2021).
  • gpaw-tools version 21.11.0 released (Nov 2, 2021).
  • gpaw-tools version 21.10.1 released (Oct 1, 2021).
  • gpaw-tools version 21.10.0 released (Oct 1, 2021).
  • gpaw-tools version 21.9.0 released (Sep 14, 2021).

Licensing

This project is licensed under the terms of the MIT license.