More about installing of the ASE2SPRKKR package
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 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).
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, 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.
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