ase2sprkkr 2.0.0b1

ASE (atomic simulation environment) interface to SPRKKR

ASE2SPRKKR

ASE2SPRKKR package provide an interface that allow use of the SPR-KKR package to electronic structure calculation within Atomic Simulation Environment (abbreviated as ASE) ---Python tool that integrates the various tools for electronic structure calculation.

Usefull links

• SPR-KKR
• ASE - Atomic Simulation Environment
• Online version of this documentation
• GitHub repository of the ASE2SPRKKR package
• SPR-KKR manual

Installation of the package using package managers

The simplest way how to install and use the package is to install them using package managers: either pip

pip install ase2sprkkr

or conda

conda install -c ase2sprkkr ase2sprkkr

Further notes

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

apt install pip3

or

zypper install pip

in OpenSUSE

For the conda installation instructions, see the Anaconda documentation https://docs.anaconda.com/anaconda/install/linux/ however, for the users unexperienced with conda, the (simpler) pip way is recommended.

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 sources.

Requirements

• Python >= 3.7
• SPR-KKR (not checked by the installer)
• Python packages: ase, mendeleev, spglib, pyparsing
• Git (to obtain the sources)

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

Alternatively, 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`

One step install from the 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

Documentation of the package

The documentation is published online at https://ase2sprkkr.github.io/ase2sprkkr/

If you are using Git cloned sources, you can run

open docs/index.html

to see the (offline version of the) documentation. The documentation contains parts, that are generated from the docstrings in the source code. You can regenerate these by

make docs

Sphinx and sphinx-toolbox python packages (installable e.g. using pip) and pandoc (for generating README.md) are needed for the build.

However, the official build of Sphinx miss some attributes when it is used to build the documentation. So, till the pullrequest that corrects the Sphinx behavior will be merged into Sphinx, please use the following fork for building the documentation. https://github.com/lokik/sphinx.git

How to contribute or to report a bug

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