Package: ase2sprkkr
ASE2SPRKKRASE2SPRKKR package provide an interface that allow use of theSPR-KKR
packageto electronic structure calculation withinAtomic Simulation
Environment(abbreviated as ASE)
---Python tool that integrates the various tools for electronic
structure calculation.Usefull linksSPR-KKRASE - Atomic Simulation
EnvironmentOnline version of this
documentationGitHub repository of the ASE2SPRKKR
packageSPR-KKR
manualInstallation of the package using package managersThe simplest way how to install and use the package is to install them
using package managers: either pippipinstallase2sprkkror condacondainstall-case2sprkkrase2sprkkrFurther notesIn some systems, thepiputility forpython3is calledpip3. If it
is not installed, you can install it using the linux distribution
package manager, e.g. in Debian/Ubuntuaptinstallpip3orzypperinstallpipin OpenSUSEFor the conda installation instructions, see the Anaconda documentationhttps://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.RequirementsPython >= 3.7SPR-KKR (not checked by the installer)Python packages: see the the setup.cfgGit (to obtain the sources)Obtaining the package using GITgitclonehttps://github.com/ase2sprkkr/ase2sprkkr.git
gitcheckoutreleaseThe 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, rungitfetch
gitcheckoutreleaseAlternatively, you can checkoutmasterordevelopbranchgitcheckoutmasterto obtain a newer (not thorougly tested yet) version orgitcheckoutdevelopto 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 sourcesTo install the package, the simplest way is to use pippython3-mpipinstall.Maybe, you will have to replacepython3withpython. For an editable
install, please runpython3setup.pydevelop--userand 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 localsite-packages, which allows you to use the
changesyou make to the source code.Documentation of the packageThe documentation is published online athttps://ase2sprkkr.github.io/ase2sprkkr/If you are using Git cloned sources, you can runopen docs/index.htmlto 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 bymakedocsSphinx 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.gitHow to contribute or to report a bugPlease feel free to make a pull-request or post an issue at:https://github.com/ase2sprkkr/ase2sprkkr