ase2sprkkr 1.0.1

ASE (atomic simulation environment) interface to SPRKKR

Introduction

This package is the Python interface for SPR-KKR package for electronic structure computation, build upon Atomic Simulation Environment (ASE) framework.

See

• https://software.pan-data.eu/software/111/spr-kkr - for the documentation of the SPR-KKR and
• https://wiki.fysik.dtu.dk/ase/ - for the documentation of the ASE
• https://ase2sprkkr.github.io/ase2sprkkr/ - the online version of the documentation
• https://github.com/ase2sprkkr/ase2sprkkr/ - GitHub repository of the package
• https://www.ebert.cup.uni-muenchen.de/index.php/en/repository/func-download/251/chk,b2f3ab5f57c7629207b121be0d31a38d/no_html,1/lang,en-gb/ - SPR-KKR manual

Installation of the package

Requirements

• Python >= 3.7
• SPRKKR (not checked by the installer)
• Python packages: ase, mendeleev, spglib, pyparsing

Optionals, to obtain and install the package and its python package requirements

• Git (to obtain the sources)
• Pip or Conda (to install the package)

Install the packages from repositories

The simplest way to install the package is using package managers: either pip

pip install ase2sprkkr

or conda

conda install -c ase2sprkkr ase2sprkkr

Install the packages from GIT (and/or source codes)

If you do not want to use public package managers as pip or conda, or you want to contribute to development, you can use GIT to obtain the package.

Obtaining the package using GIT

git clone https://github.com/ase2sprkkr/ase2sprkkr.git
git checkout origin/release

The first line fetches the code of the package. The second one checks out the recommended production version of the code.

If you want to obtain the current version of the (earlier-downloaded) code, run

git fetch
git checkout origin/release

Alternativelly, you can checkout master branch

git checkout origin/master

to obtain the bleeding edge version.

Using the package (without installing the pip/conda packages)

You can either just add the src directory to your PYTHONPATH, or you can build and install the package, as it is described below.

Installation of the package from the sources

To install the package, you have to build the "wheel package" from the sources and install it

Building the wheel (installation) package

If you do not have the wheel package built, you can do it with the following steps.

python3 -m pip install --upgrade build
python3 -m build

The first line installs the tool to build the package (it is possible that you have it already installed). The second one builds the package.

Installing the package

To install the package (either system-wide or in an active virtual environment), you can run

pip install `ls ./dist/ase2sprkkr-*.whl | sort | tail -n 1`

Note, that in some systems, the pip utility for python3 is called pip3. If it is not installed, you can install it using the system package manager, e.g. in Debian/Ubuntu

apt install pip3

or

zypper install pip

in OpenSUSE

One step install from sources

To do all the stuff (after cloning the GIT repository) in one step, you can run

make

To clean up the source directory after installing the package, you can run

make clean

To regenerate the source code documentation, you can run

make docs

Sphinx and python package md2html are needed for it.

Further documentation

Run

open docs/index.html

to open further documentation in the browser.

How to contribute or report bug

Please feel free to make a pullrequest or post an issue at: https://github.com/ase2sprkkr/ase2sprkkr