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gpaw-docker

This repo provides docker containers with GPAW (A Density Functional Theory software based on the Projector Augmented Wave method and a real space grid).

Components

It uses the following:

  • Alpine Linux
  • Latest Apache httpd available (install path: /app/httpd)
  • or uWSGI (image dellelce/gpaw-uwsgi)
  • Latest Python 3.7 available (install path: /app/httpd)
  • Latest GPAW (install path: /app/gpaw)

Volumes

Datasets

  • Approximation of core (non-valence) electrons (see Specification).
  • Default path: /app/gpaw/datasets

Executions

  • Contains result of GPAW executions
  • Default path: /app/gpaw/executions

Usage

So you can either use the images to run gpaw directy or use the images to develop python code to call GPAW (which is a python package).