{ "info": { "author": "Ole Sch\u00fctt, Edward Ditler, Aliaksandr Yakutovich, Patrick Seewald, Tiziano M\u00fcller, Andreas Gl\u00f6ss, Leonid Kahle", "author_email": "ole.schuett@cp2k.org", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7" ], "description": "# AiiDA CP2K\n\n[![Build Status](https://travis-ci.com/dev-zero/aiida-cp2k.svg?branch=develop)](https://travis-ci.com/dev-zero/aiida-cp2k) [![codecov](https://codecov.io/gh/dev-zero/aiida-cp2k/branch/develop/graph/badge.svg)](https://codecov.io/gh/dev-zero/aiida-cp2k)\n\n**The CP2K plugin for the AiiDA workflow and provenance engine.**\n\n\n![logo](./aiida-cp2k_logo.png)\n\n# Installation\n\nIf you use `pip`, you can install it as: \n```\npip install aiida-cp2k\n```\n\n\n# Features\nFollowing the philosophy to _''enable without getting in the way''_, this plugin provides access to all of CP2K's capabilities through a small set of well-tested features:\n\n- A full [CP2K input](https://manual.cp2k.org) has to be provided as a nested Python dictionary ([example](./test/test_dft.py)):\n```\nparams = {'FORCE_EVAL': {'METHOD': 'Quickstep', 'DFT': { ... }}}\ncalc.use_parameters(ParameterData(dict=params))\n```\n\n- Section parameters are stored as key `_` in the dictionary:\n```\nxc_section = {'XC_FUNCTIONAL': {'_': 'LDA'}}\n```\n\n- Repeated sections are stored as a list:\n```\nkind_section = [{'_': 'H', 'BASIS_SET': 'DZVP-MOLOPT-GTH', 'POTENTIAL': 'GTH-LDA'},\n {'_': 'O', 'BASIS_SET': 'DZVP-MOLOPT-GTH', 'POTENTIAL': 'GTH-LDA'}]\n```\n\n- Most data files (basis sets, pseudo potentials, VdW, etc.) are auto-discovered from CP2K's [data directory](https://github.com/cp2k/cp2k/tree/master/cp2k/data).\n```\ndft_section = {'BASIS_SET_FILE_NAME': 'BASIS_MOLOPT', ...}\n```\n\n- Additional data files can be added as AiiDA SinglefileData ([example](test/test_mm.py)):\n```\nwater_pot = SinglefileData(file=\"/tmp/water.pot\")\ncalc.use_file(water_pot, linkname=\"water_pot\")\n```\n\n- The start geometry can be provided as AiiDA StructureData ([example](./test/test_dft.py)):\n```\natoms = ase.build.molecule('H2O', vacuum=2.0)\ncalc.use_structure(StructureData(ase=atoms))\n```\n\n- Alternatively the start geometry can be contained in the CP2K input ([example](./test/test_no_struct.py)):\n```\ncoord_section = {' ': ['H 2.0 2.0 2.737166',\n 'H 2.0 2.0 2.000000']},\n```\n\n- For restarting a calculation a parent folder can be attached ([example](./test/test_restart.py)):\n```\ncalc2.use_parent_folder(calc1.out.remote_folder)\n```\n\n- By default only the output and restart file (if present) are retrieved. Additional files are retrieved upon request ([example](test/test_mm.py)):\n```\nsettings = {'additional_retrieve_list': [\"*.cube\"]}\ncalc.use_settings(ParameterData(dict=settings))\n```\n\n- The final geometry is extracted from the restart file (if present) and stored in AiiDA ([example](./test/test_geopt.py)):\n```\nprint(calc.out.output_structure)\n```\n\n- From the CP2K output only the #warnings and final energy are parsed ([example](./test/test_mm.py)):\n```\nprint(calc.res.nwarnings, calc.res.energy, calc.res.energy_units)\n```\n\n- The calculation is considered failed if #warnings can not be found ([example](./test/test_failure.py)).\n\n- The conversion of geometries between AiiDA and CP2K has a precision of at least 1e-10 \u00c5ngstr\u00f6m ([example](./test/test_precision.py)).\n\n- The Python code complies with the [Flake8](http://flake8.pycqa.org) coding conventions.\n\n\n# Testing\n\nEvery commit and pull request is automatically tested by [TravisCI](https://travis-ci.org/cp2k/aiida-cp2k/).\n\nTo run the tests locally install [Docker](https://docs.docker.com/engine/installation/) and execute the following commands:\n```\ngit clone https://github.com/cp2k/aiida-cp2k\ndocker build -t aiida_cp2k_test aiida-cp2k\ndocker run -it --init aiida_cp2k_test pytest -v\n```\n\n\n", "description_content_type": "text/markdown", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/aiidateam/aiida-cp2k", "keywords": "", "license": "MIT License", "maintainer": "", "maintainer_email": "", "name": "aiida-cp2k-ng", "package_url": "https://pypi.org/project/aiida-cp2k-ng/", "platform": "", "project_url": "https://pypi.org/project/aiida-cp2k-ng/", "project_urls": { "Homepage": "https://github.com/aiidateam/aiida-cp2k" }, "release_url": "https://pypi.org/project/aiida-cp2k-ng/1.0.0b2/", "requires_dist": [ "aiida-core (==1.0.0b2)", "ase", "regex (>=2019.04.14)", "pre-commit (==1.14.4) ; extra == 'pre-commit'", "pgtest (==1.2.0) ; extra == 'testing'", "pytest (==4.4.1) ; extra == 'testing'" ], "requires_python": "", "summary": "The CP2K plugin for the AiiDA workflow and provenance engine.", "version": "1.0.0b2" }, "last_serial": 5242052, "releases": { "1.0.0b2": [ { "comment_text": "", "digests": { "md5": "73c452f5881c50a3fe5e2f8fba1e9cdc", "sha256": "eef81c87bb9d2d04c6c80dc307908d4f060e8cad1a3f5230324eabf76744e911" }, "downloads": -1, "filename": "aiida_cp2k_ng-1.0.0b2-py2-none-any.whl", "has_sig": false, "md5_digest": "73c452f5881c50a3fe5e2f8fba1e9cdc", "packagetype": "bdist_wheel", "python_version": "py2", "requires_python": null, "size": 28992, "upload_time": "2019-05-08T08:59:30", "url": "https://files.pythonhosted.org/packages/49/93/3ef4f355c7eabffcd865ee60d39c65ee01722913e9e39d07bb270bf5d483/aiida_cp2k_ng-1.0.0b2-py2-none-any.whl" }, { "comment_text": "", "digests": { "md5": "c3de999419a0274a9373f3c9e96938fc", "sha256": "791e839d5497c1de841046602f30c4b32c9b883ce46bcf47aa6cbdddafa2a073" }, "downloads": -1, "filename": "aiida_cp2k_ng-1.0.0b2.tar.gz", "has_sig": false, "md5_digest": "c3de999419a0274a9373f3c9e96938fc", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 18948, "upload_time": "2019-05-08T08:59:32", "url": "https://files.pythonhosted.org/packages/be/2a/25d9f272e93f4d0600f4d8e183f8276862034fe4409e4cbcdb49629dc216/aiida_cp2k_ng-1.0.0b2.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "73c452f5881c50a3fe5e2f8fba1e9cdc", "sha256": "eef81c87bb9d2d04c6c80dc307908d4f060e8cad1a3f5230324eabf76744e911" }, "downloads": -1, "filename": "aiida_cp2k_ng-1.0.0b2-py2-none-any.whl", "has_sig": false, "md5_digest": "73c452f5881c50a3fe5e2f8fba1e9cdc", "packagetype": "bdist_wheel", "python_version": "py2", "requires_python": null, "size": 28992, "upload_time": "2019-05-08T08:59:30", "url": "https://files.pythonhosted.org/packages/49/93/3ef4f355c7eabffcd865ee60d39c65ee01722913e9e39d07bb270bf5d483/aiida_cp2k_ng-1.0.0b2-py2-none-any.whl" }, { "comment_text": "", "digests": { "md5": "c3de999419a0274a9373f3c9e96938fc", "sha256": "791e839d5497c1de841046602f30c4b32c9b883ce46bcf47aa6cbdddafa2a073" }, "downloads": -1, "filename": "aiida_cp2k_ng-1.0.0b2.tar.gz", "has_sig": false, "md5_digest": "c3de999419a0274a9373f3c9e96938fc", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 18948, "upload_time": "2019-05-08T08:59:32", "url": "https://files.pythonhosted.org/packages/be/2a/25d9f272e93f4d0600f4d8e183f8276862034fe4409e4cbcdb49629dc216/aiida_cp2k_ng-1.0.0b2.tar.gz" } ] }