{"id":15713817,"url":"https://github.com/aiidaplugins/aiida-crystal17","last_synced_at":"2026-03-11T13:16:30.866Z","repository":{"id":48673573,"uuid":"145867218","full_name":"aiidaplugins/aiida-crystal17","owner":"aiidaplugins","description":"A plugin for AiiDA,  to run the CRYSTAL17 code","archived":false,"fork":false,"pushed_at":"2021-09-03T14:12:12.000Z","size":4159,"stargazers_count":5,"open_issues_count":3,"forks_count":4,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-12-22T00:56:19.749Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"https://aiida-crystal17.readthedocs.io","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"lgpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/aiidaplugins.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2018-08-23T14:44:53.000Z","updated_at":"2021-02-03T04:40:56.000Z","dependencies_parsed_at":"2022-08-27T08:22:12.199Z","dependency_job_id":null,"html_url":"https://github.com/aiidaplugins/aiida-crystal17","commit_stats":null,"previous_names":["chrisjsewell/aiida-crystal17"],"tags_count":13,"template":false,"template_full_name":null,"purl":"pkg:github/aiidaplugins/aiida-crystal17","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-crystal17","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-crystal17/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-crystal17/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-crystal17/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/aiidaplugins","download_url":"https://codeload.github.com/aiidaplugins/aiida-crystal17/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/aiidaplugins%2Faiida-crystal17/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":30382657,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-03-11T12:49:11.341Z","status":"ssl_error","status_checked_at":"2026-03-11T12:46:41.342Z","response_time":84,"last_error":"SSL_connect returned=1 errno=0 peeraddr=140.82.121.6:443 state=error: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2024-10-03T21:33:38.847Z","updated_at":"2026-03-11T13:16:30.847Z","avatar_url":"https://github.com/aiidaplugins.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# aiida-crystal17\n\n[![CI](https://github.com/aiidaplugins/aiida-crystal17/workflows/CI/badge.svg)](https://github.com/aiidaplugins/aiida-crystal17)\n[![Coverage Status](https://codecov.io/gh/aiidaplugins/aiida-crystal17/branch/master/graph/badge.svg)](https://codecov.io/gh/aiidaplugins/aiida-crystal17)\n[![Docs status](https://readthedocs.org/projects/aiida-crystal17/badge)](http://aiida-crystal17.readthedocs.io/)\n[![PyPI](https://img.shields.io/pypi/v/aiida-crystal17.svg)](https://pypi.python.org/pypi/aiida-crystal17/)\n[![Conda](https://anaconda.org/conda-forge/aiida-crystal17/badges/version.svg)](https://anaconda.org/conda-forge/aiida-crystal17)\n[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3357615.svg)](https://doi.org/10.5281/zenodo.3357615)\n\nAiiDA plugin for running the [CRYSTAL17](http://www.crystal.unito.it/) code.\nThe code is principally tested against CRYSTAL17,\nbut the output parsing has also been tested against CRYSTAL14.\n\n**Documentation**: https://readthedocs.org/projects/aiida-crystal17\n\n## Installation\n\nTo install from Conda (recommended)::\n\n```shell\n\u003e\u003e conda install -c conda-forge aiida-crystal17 aiida-core.services\n```\n\nTo install from pypi::\n\n```shell\n\u003e\u003e pip install aiida-crystal17\n```\n\nTo install the development version:\n\n```shell\n\u003e\u003e git clone https://github.com/aiidaplugins/aiida-crystal17 .\n\u003e\u003e cd aiida-crystal17\n\u003e\u003e pip install -e .  # also installs aiida, if missing (but not postgres)\n\u003e\u003e #pip install -e .[pre-commit,testing] # install extras for more features\n\u003e\u003e verdi quicksetup  # set up a new profile\n\u003e\u003e verdi calculation plugins  # should now show the calclulation plugins (with prefix crystal17.)\n```\n\n## Development\n\n### Testing against mock CRYSTAL17 executables\n\nBecause CRYSTAL17 is a licensed software, it is not possible to source a copy of the executable on Travis CI.\nTherefore, a mock executable (`mock_runcry17`) has been created for testing purposes (which also speeds up test runs).\n\nThis executable computes the md5 hash of the supplied input file and tries to match it against a dictionary of\nprecomputed hashes. If found, the executable will write the matching output (from `test/output_files`) to stdout.\n\nThe following will discover and run all unit test:\n\n```shell\n\u003e\u003e pip install -e .[testing]\n\u003e\u003e reentry scan -r aiida\n\u003e\u003e pytest -v\n```\n\nTo omit tests which call external executables (like `crystal17`):\n\n```shell\n\u003e\u003e pytest --cry17-skip-exec\n```\n\nTo call the actual executables (e.g. `crystal17` instead of `mock_crystal17`):\n\n```shell\n\u003e\u003e pytest --cry17-no-mock\n```\n\nTo output the results of calcjob executions to a specific directory:\n\n```shell\n\u003e\u003e pytest --cry17-workdir \"test_workdir\"\n```\n\n### Coding Style Requirements\n\nThe code style is tested using [flake8](http://flake8.pycqa.org),\nwith the configuration set in `.flake8`, and code should be formatted with [yapf](https://github.com/google/yapf) (configuration set in `.style.yapf`).\n\nInstalling with `aiida-crystal17[code_style]` makes the [pre-commit](https://pre-commit.com/)\npackage available, which will ensure these tests are passed by reformatting the code\nand testing for lint errors before submitting a commit.\nIt can be setup by:\n\n```shell\n\u003e\u003e cd aiida-crystal17\n\u003e\u003e pre-commit install\n```\n\nOptionally you can run `yapf` and `flake8` separately:\n\n```shell\n\u003e\u003e yapf -r -i .  # recrusively find and format files in-place\n\u003e\u003e flake8\n```\n\nEditors like VS Code also have automatic code reformat utilities, which can adhere to this standard.\n\n### Setting up CRYSTAL17 locally\n\nTo set up local version of CRYSTAL17 on a mac (after downloading a copy from the distributor), I had to:\n\n1. Remove the quarantine from the executable permissions:\n\n    ```shell\n    xattr -c crystal\n    xattr -c properties\n    ```\n\n2. Create versions of the lapack/blas libraries in the expected folders:\n\n    ```shell\n    sudo port install lapack\n    sudo cp /opt/local/lib/lapack/liblapack.3.dylib /usr/local/opt/lapack/lib/liblapack.3.dylib\n    sudo cp /opt/local/lib/lapack/libblas.3.dylib /usr/local/opt/lapack/lib/libblas.3.dylib\n    ```\n\n3. Define environmental variables in `~/.bashrc`, as detailed in `cry17_scripts/cry17.bashrc`\n4. Copy or symlink the `cry17_scripts/runcry17` script into `/usr/local/bin/`\n\n## License\n\nSee ``LICENSE`` file\n\n## Contact\n\nchrisj_sewell@hotmail.com\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faiidaplugins%2Faiida-crystal17","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Faiidaplugins%2Faiida-crystal17","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faiidaplugins%2Faiida-crystal17/lists"}