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        "author": "Bonan Zhu",
        "author_email": "bon.zhu@protonmail.com",
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        "description": "A simple CASTEP input files parser/writer\n==========================\nThis package provide a basic framework for read/write input files of CASTEP.\nThere is already a excellent reader/writer implemented in [ase](https://gitlab.com/ase/ase) \nbut they are ortentated to work with the `Atoms` and `Calculator` classes in `ase`. \nIt also requires a CASTEP binary to exist to work.\nThis package aim to provide a more generic framework with minimum dependency for \nsimple (but important) tasks of writing and reading inputs files of CASTEP.  \n\n\nUsage\n------\nThe two classes to be used for reading/writing inputs are `ParamInput` and `CellInput`.\nKeyword-value pairs can be set the same as dictionaries.\nFor example:\n\n```python\nfrom castepinput import CellInput, ParamInput\n# ParamInput is in fact just a subclass of OrderedDict\nparam = ParamInput(cut_off_energy=300, task=\"singlepoint\")\nparam[\"opt_strategy\"] = \"speed\"\n\n# Use the Block class to signal that it is a BLOCK\n# The following line sets the positions_abs\ncell = CellInput(positions_abs=Block([\"C 0 0 0\", \"C 1 0 0\"])\n```\n\nThe two classes use simple string formatting when writing out the content.\nSee the following code as example.\n```python\ncell = CellInput(snap_to_symmetry=True)\n\n# Should give 'snap_to_symmetry : True'\ncell.get_string()\n\n# Should give 'symmetry_genreate : true'\ncell['snap_to_symmetry'] = 'true'\ncell.get_string()\n\n# Not all CASTEP keyword requires a value\n# Use \"\" as the value will result just a keyword on a line\ncell['symmetry_generate'] = ''\n# Should give a string with a line 'symmetry_generate'\ncell.get_string()\n\n# Set cell and positions use the set methods\ncell.set_cell([10 ,10 , 10])\ncell.set_positions([\"O\", \"O\"], [[0, 0, 0], [1.4, 0, 0]])\n# Save to file\ncell.save(\"O2.cell\")\n```\n\nTo initialize from a existing param/cell file, use the `ParamInput.from_file` method.\n```python\ncell = CellInput.from_file(\"O2.cell\")\n# This should give [[10, 0, 0], [0, 10, 0], [0, 0, 10]]\ncell.get_cell()\n\n# The value returned should be \"\" to be consistent with setting\ncell[\"symmetry_generate\"]\n```\n\nWe also try to be smart and convert string into python types where it is possible.\nSupported types are integer, floats and 1-d arrays made of integer/floats.\nThese coversions can be avoided by using `ParamInput.from_file(filename, plain=True)` when loading files.\n\n\n",
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        "license": "MIT License",
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        "name": "castepinput",
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