{"id":23461145,"url":"https://github.com/aiidaplugins/wien2k-docker","last_synced_at":"2026-03-20T01:28:47.382Z","repository":{"id":191347968,"uuid":"684461641","full_name":"aiidaplugins/wien2k-docker","owner":"aiidaplugins","description":"Docker stack for testing 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WIEN2k Docker stack\n\nThis repository contains a basic Docker stack for creating an image that allows you to quickly compile and run WIEN2k.\nAdditionally, it sets up an AiiDA environment that installs the WIEN2k plugin and common workflow interface. \n\nThe Docker stack was mainly set up for testing WIEN2k and its interface with the [AiiDA common workflows](https://github.com/aiidateam/aiida-common-workflows).\n\n## Usage\n\n### Downloading the WIEN2`k` source code\n\nSince WIEN2k is not open source, you must first obtain the source code via a valid license, see:\n\nhttp://susi.theochem.tuwien.ac.at/order/index.html\n\nOnce you have the license, download the `WIEN2k_23.2.tar` source code from the WIEN2k website.\n\n\u003e ❗️Important: The automated compilation of WIEN2k in this docker build _expects_ the `WIEN2k_23.2.tar` file to be in the root directory of this repository by default.\n\n### WIEN2k container\n\nThe `wien2k` image can be built with a simple `make` command:\n\n```\nmake wien2k\n```\n\nAfterwards, you can run and connect to a container based on this image using:\n\n```\ndocker run -it wien2k /bin/bash\n```\n\nYou can leave the container at any time using `exit`, which will stop the container.\nTo restart the container and connect to it afterwards, simply run:\n\n```\ndocker start -ia `\u003cCONTAINER_ID\u003e` \n```\n\nWhere `\u003cCONTAINER_ID\u003e` will be returned by the `docker run` command, or can be obtained from:\n\n```\ndocker container ls -a\n```\n\n### AiiDA-WIEN2k\n\nIn case you want to also run the AiiDA interface, you can build the full image using:\n\n```\nmake aiida\n```\n\nAnd run it with a similar command as above, specifying the correct image tag:\n\n```\ndocker run -it aiida-wien2k /bin/bash\n```\n\n### Testing\n\nAs the main purpose of this Docker stack is testing, you can easily do a test run from scratch for WIEN2k using the `wien2k` image with:\n\n```\nmake test-wien2k\n```\n\nor do the full testrun via the common workflows using:\n\n```\nmake test-aiida\n```\n\nNote that these targets will also execute the build targets mentioned above.\nThe outputs of the WIEN2k calculation will be in the `wien2k_run` or `aiida_run` directories, respectively.\n\nUse `make clean` to remove the generated `run.log` and test directories.\n\n### Using a different WIEN2k source\n\nIn case you want to use a difference WIEN2k source code than `WIEN2k_23.2.tar`, you can specify the path to the source tarball using the `WIEN2K_SOURCE` environment variable, for example:\n\n```\nmake wien2k WIEN2K_SOURCE=\u003cpath/to/wien2k/tarball\u003e\n```\n\nWhere you have to replace `\u003cpath/to/wien2k/tarball\u003e` with the (relative or absolute) path of the WIEN2k source 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