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        "author": "Bonan Zhu",
        "author_email": "bz240@cam.ac.uk",
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        "description": "AiiDA plugin for working with CASTEP\n====================================\n[![Documentation Status](https://readthedocs.org/projects/aiida-castep/badge/?version=master)](https://aiida-castep.readthedocs.io/en/master/?badge=master)\n[![pipeline status](https://gitlab.com/bz1/aiida-castep/badges/master/pipeline.svg)](https://gitlab.com/bz1/aiida-castep/commits/master)\n(master)  \n[![Documentation Status](https://readthedocs.org/projects/aiida-castep/badge/?version=dev)](https://aiida-castep.readthedocs.io/en/dev/?badge=dev)\n[![pipeline status](https://gitlab.com/bz1/aiida-castep/badges/dev/pipeline.svg)](https://gitlab.com/bz1/aiida-castep/commits/dev)\n(dev)  \n\nThis is a  plugin for using CASTEP in AiiDA.\nThe plugin is OK for production use, but improvment will be made from time to time.\nCASTEP has a single binary executable and calculation is primarily controlled by the *task* keyword.\nThe generic `CastepCalculation` should work with all tasks, at least in terms of generating input files.\nLikewise a generic `CastepParser` class is implemented and can handle parsing most information we are interested in *singlepoint*, *geometryoptimisation*, *bandstructure/spectral* tasks.\nThings such as parsing output from *phonon* calculation has not been implemented so far - I have very little experience with phonon calculations.\nHowever, most output files are retrieved if present. \nIf there is any missing it is possible to explicitly request retrieval from the remote computer. \nThe raw files can always be analysed by the post-processing tools of your choice.\n\nHighlights of available features:\n* Storing usp/recpot as `UspData` (sub-class of `SingleFileData`) in AiiDA database and create/use of pseudo family groups.\n* Store OTFG generating strings as `OTFGData` in AiiDA. Create of family/group are also supported. OTFG library (such as \"C19\") are represented as a OTFG string works for all elements.\n* Preparation of CASTEP input files. Writing cell and parameters files are both supported. Tags in *positions_abs* block file should also work, e.g *LABEL*, *SPIN*, *MIXTURE*.\n* Parsing energy, force, stress from output .castep file and .geom file\n* Parsing trajectory from .geom, .ts, .md files.\n* Checking errors in .param and .cell files before submitting\n* Extra KpointData input node for BS, SEPCTRAL and PHONON tasks.\n* Preparing transition state search calculations\n* A `create_restart` method for easy creation of continuation/restart calculations. Input can be altered using `param_update` and `param_delete` keyword arguments. Automatic copying/linking of remote check files by AiiDA.\n* A `get_castep_inputs_summary` method to print a summary of inputs of a calculations.\n* Update parameters of a staged calculation with the `update_parameters` method.\n* A `compare_with` method to compare the inputs of two calculations.\n\nDocumentation\n-------------\n\nDocumentation is hosted at Read the Docs:  \n[dev version](https://aiida-castep.readthedocs.io/en/dev/)  \n[master version](https://aiida-castep.readthedocs.io/en/master/)\n\nExamples\n--------\n\nStatic jupyter notebook examples are located at `examples` folder. The following link will launch the\nstatically rendered online versions using [nbviewer](https://nbviewer.jupyter.org/):\n\n[Quick start](https://nbviewer.jupyter.org/urls/gitlab.com/bz1/aiida-castep/raw/dev/examples/aiida-castep-quick-start.ipynb)  \n[Demonstration of some features](https://nbviewer.jupyter.org/urls/gitlab.com/bz1/aiida-castep/raw/dev/examples/aiida-castep-features.ipynb)  \n[An example of band structure calculation](https://nbviewer.jupyter.org/urls/gitlab.com/bz1/aiida-castep/raw/dev/examples/aiida-castep-bs.ipynb)  \n\nThese examples can also be run interactively with a complete up-and-running AiiDA enviroment.\n\nTODOS\n-----\n\n* Methods for importing existing calculations \n* Support for submitting file based CASTEP calculations.\n* At the moment there is no enforcement on the type in `ParameterData` input node. For example, setting *smearing_width* to 0.1 and \"0.1\" is equivalent, but they will store differently in the database.\n* Update the plugin to work with AiiDA 1.0.0 - work-in-progress\n* WorkChain development for automated restart of calculations. (Waiting for AiiDA 1.0.0)\n\nHow to test\n-----------\n\nUse `verdi -p <test_profile> devel tests db.castep` to do tests.\nMake sure the plugin is installed and AiiDA is configured before this.  \nTests are being migrated using the `pytest` interface provided by `aiida_core`.\nTo check these tests, type `pytest` while inside the package folder.\nYou may have to install additional dependencies, which can be done with\n`pip install aiida_core[testing]`.\n\n\n",
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