{"repo":"JuDFTteam/aiida-kkr","free":true,"listed":false,"github":"https://github.com/JuDFTteam/aiida-kkr","clone":"git clone https://github.com/JuDFTteam/aiida-kkr.git","description":"AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.","language":"Python","stars":16,"topics":["kkr","aiida","workflow","forschungszentrum-juelich","electronic-structure","multiple-scattering","ab-initio","all-electron","band-structure","coherent-potential-approximation"],"license":"MIT","category":"workflow-automation","readme_excerpt":". https://doi.org/10.1038/s41524-020-00482-5 The ArXiv preprint can be found here: [Philipp Rüßmann, Fabian Bertoldo and Stefan Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator , arXiv:2003.08315 [cond-mat.mtrl-sci] (2020)](https://arxiv.org/abs/2003.08315) Installation To install the developer version download the repository and install the downloaded version (see setup.json for a list of optional packages that are installed with the extras given in [] ) Remarks about dependencies and extras - The aiida-kkr plugin uses the ase and pymatgen packages for structure conversions. - For aiida-core =1.5,<1.6 make sure to use the requirements specified in requirements aiida-core 1.5.txt (use pip install -r requirements aiida-core 1.5.txt aiida-kkr for the installation to overwrite the aiida-core dependency). - Other extras that can be optionally installed with aiida-kkr are pre-commit which installes the pre-commit hooks that allow style ( yapf ) and static code checking ( pylint ) testing which installs pytest and all extension used in the tests docs which installs Sphinx to build the documentation devtools which installs tools that might be helpful during development Usage and Documentation see http://aiida-kkr.readthedocs.io for user's and developer's guides and API reference check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin Contributing Thank you for you","default_branch":null,"files":null,"tree":[],"storefront":"/r/JuDFTteam","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/JuDFTteam/aiida-kkr/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}