This repo provides docker containers with GPAW (A Density Functional Theory software based on the Projector Augmented Wave method and a real space grid).
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)
- Approximation of core (non-valence) electrons (see Specification).
- Default path: /app/gpaw/datasets
- Contains result of GPAW executions
- Default path: /app/gpaw/executions
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).