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"info": {
"author": "Alex Ganose",
"author_email": "aganose@lbl.gov",
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"Development Status :: 3 - Alpha",
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"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Operating System :: OS Independent",
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"description": "# Robocrystallographer\n\n[](https://pypi.org/project/robocrys/)\n[](https://www.codacy.com/app/utf/robocrystallographer)\n[](https://www.codacy.com/app/utf/robocrystallographer)\n[](https://circleci.com/gh/hackingmaterials/robocrystallographer)\n\n\nRobocrystallographer is a tool to generate text descriptions of crystal\nstructures. Similar to how a real-life crystallographer would analyse a\nstructure, robocrystallographer looks at the symmetry, local environment, and\nextended connectivity when generating a description. The package includes\nutilities for identifying molecule names, component orientations,\nheterostructure information, and more...\n\n## Usage\n\nRobocrystallographer can be used from the command-line or from a python API.\nThe package integrates with the [Materials Project](https://materialsproject.org)\nto for allow generation of structure descriptions directly from Materials Project\nids. For example, to generate the description of SnO2 \n([mp-856](https://materialsproject.org/materials/mp-856/)), one\ncan simply run:\n\n```bash\nrobocrys mp-856\n```\n\nAlternatively, a structure file can be specified in place of a Materials Project id.\nRobocrystallographer supports the same file formats as \n[pymatgen](http://pymatgen.org), including the Crystallographic Information \nFormat (CIF), and common electronic structure package formats such as POSCAR files.\nMore information can be found on the \n[command-line interface page](https://hackingmaterials.github.io/robocrystallographer/cli.html).\n\n### Python interface\n\nThe two core classes in robocrystallographer are:\n\n- `StructureCondenser`: to condense the structure into an intermediate JSON\n representation.\n- `StructureDescriber`: to turn the condensed structure into a text description.\n\nA minimal working example for generating text descriptions is simply:\n\n```python\nfrom robocrys import StructureCondenser, StructureDescriber\n\ncondenser = StructureCondenser()\ndescriber = StructureDescriber()\n\ncondensed_structure = condenser.condense_structure(structure)\ndescription = describer.describe(condensed_structure)\n```\n\nWhere `structure` is a pymatgen Structure object. Both classes have many\noptions for customising the output of the structure\ndescriptions. More information is provided in the \n[module documentation](https://hackingmaterials.github.io/robocrystallographer/modules).\n\n### Intermediate JSON format\n\nThe format of the intermediate JSON representation is detailed on the\n[condensed structure format page](https://hackingmaterials.github.io/robocrystallographer/format.html).\n\n\n### Example output\n\nAn example of the output generated by robocrystallographer for SnO2 ([mp-856](https://materialsproject.org/materials/mp-856/)) is given below:\n\n
\n\n
\n\n```\n SnO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space\n group. The structure is three-dimensional. Sn(1) is bonded to six equivalent\n O(1) atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The\n corner-sharing octahedral tilt angles are 51\u00b0. All Sn(1)\u2013O(1) bond lengths\n are 2.09 \u00c5. O(1) is bonded in a trigonal planar geometry to three equivalent\n Sn(1) atoms.\n```\n\n## Installation\n\nRobocrystallographer can be installed using pip:\n\n```bash\npip install robocrys\n```\n\nRobocrystallographer requires Python 3.6+. The \n[OpenBabel](http://openbabel.org/wiki/Python) \npackage is required to determine molecule names. This is an optional \nrequirement but its use is recommended for best\nresults. If you are using the [Conda](https://conda.io/) package management\nsystem, OpenBabel can be installed using:\n\n```\nconda install -c openbabel openbabel\n```\n\n## What\u2019s new?\n\nTrack changes to robocrystallographer through the \n[Changelog](https://hackingmaterials.github.io/robocrystallographer/changelog.html).\n\n## Contributing\n\nRobocrystallographer is in early development but we still welcome your\ncontributions. Please read our [contribution guidelines](https://hackingmaterials.github.io/robocrystallographer/contributing.html)\nfor more information. We maintain a list of all\ncontributors [here](https://hackingmaterials.github.io/robocrystallographer/contributors.html).\n\n## License\n\nRobocrystallographer is released under a modified BSD license;\nthe full text can be found \n[here](https://hackingmaterials.github.io/robocrystallographer/license.html).\n\n\n",
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![\"SnO2](\"https://raw.githubusercontent.com/hackingmaterials/robocrystallographer/master/docs/_static/rutile.jpg\")
\n