ASE (atomic simulation environment) interface to SPRKKR
Project description
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
Installation of the package
Requirements
- Python >= 3.7
- SPRKKR (not checked by the installer)
Optional, to obtain and install the package
- Git (to obtain the sources)
- Pip (to install the package)
Obtaining the package
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
Using the package
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
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
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.
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