This is a Python wrapper for the Fortran code ELSEPA, which does a "Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules". ELSEPA is described in Salvat, Jablonski and Powell (2005) [1] (which is, sadly, behind a paywall). The Fortran source can be downloaded at Elsevier's Computer Physics Communications Program Library adus_v1_0.tar.gz under a researchers attribution type of license.
This Python wrapper uses Docker to wrap the Fortran code in a clean environment.
To use the dockerized version of Elsepa, first make sure you have the latest version of Docker installed. If you are working in (a Debian/Ubuntu flavoured) GNU Linux, please follow the instructions in the Docker installation manual.
To build the image, you should have downloaded the file adus_v1_0.tar.gz, and placed it in the docker directory. Then from the docker directory (containing Dockerfile) run:
docker build -t elsepa .
If you want to be sure that the container works, start an interactive session and run the H_2O example:
docker run -i -t elsepa ./elscatm < h2o.in
We recommend installing pyelsepa in a Python virtual environment. Clone this repository and do:
pip install .
or install it with user privileges:
pip install . --user
| [1] | Salvat, Jablonski and Powell, Computer Physics Communications, Volume 165, Issue 2, 15 January 2005, Pages 157–190, http://www.sciencedirect.com/science/article/pii/S0010465504004795 |