A Python wrapper for ELSEPA
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README.rst

pyelsepa

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.

Requirements

ELSEPA Docker image

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

Installing

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

Citation

[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