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.
- SPR-KKR
- ASE - Atomic Simulation Environment
- Online version of this documentation
- GitHub repository of the ASE2SPRKKR package
- SPR-KKR manual
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
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.
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.
- Python >= 3.7
- SPR-KKR (not checked by the installer)
- Python packages: ase, mendeleev, spglib, pyparsing
- Git (to obtain the sources)
git clone https://github.com/ase2sprkkr/ase2sprkkr.git
git checkout 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 release
Alternatively, you can checkout master
or develop
branch
git checkout master
to obtain a newer (not thorougly tested yet) version or
git checkout develop
to obtain the bleeding edge version (feel free to try it, test it and report the bugs).
You can either just add the src directory to your PYTHONPATH, or you can build and install the package, as it is described below.
To install the package, the simplest way is to use pip
python3 -m pip install .
Maybe, you will have to replace python3
with python
. For an editable
install, please run
python3 setup.py develop --user
and ignore some deprecation warning. Editable install is aimed for
developers: in this type of install, only link to the current directory
will be added to your local site-packages
, which allows you to use the
changesyou make to the source code.
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
Please feel free to make a pull-request or post an issue at: https://github.com/ase2sprkkr/ase2sprkkr