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        "author": "Mohan Liu",
        "author_email": "mohan@u.northwestern.edu",
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        "description": "# qmpy_rester  [ ![Build Status](https://travis-ci.org/mohanliu/qmpy_rester.svg?branch=master) ](https://travis-ci.org/mohanliu/qmpy_rester)\nA python wrapper for OQMD API ([PyPI](https://pypi.org/project/qmpy-rester/)). This code is written in python 3.\n\n## Installation\n`pip install qmpy_rester`\n\n## Usage\n### 1. Get data through omqd-api\n#### 1.1 Example \n```python\nimport qmpy_rester as qr\n\n## Return list of data\nwith qr.QMPYRester() as q:\n    kwargs = {\n        \u2018element_set\u2019: \u2018(Fe-Mn),O\u2019,      # composition include (Fe OR Mn) AND O\n        \u2018stability\u2019: \u2018<-0.1\u2019,            # hull distance smaller than -0.1 eV\n        \u2018natom\u2019: \u2018<10\u2019,                  # number of atoms less than 10\n        }\n    list_of_data = q.get_oqmd_phases(**kwargs)\n\n## Return data of a single oqmd phase\nwith qr.QMPYRester() as q:\n    phase = q.get_oqmd_phase_by_id(fe_id=4061139, fields='!sites') # Default: fields=None\n```\n#### 1.2 Allowed attributes\n- `composition`: compostion of the materials or phase space, e.g. Al2O3, Fe-O\n- `element_set`: the set of elements that the compound must have, '-' for OR, ',' for AND, e.g. (Fe-Mn),O\n- `icsd`: whether the structure exists in ICSD, e.g. False, True, F, T\n- `prototype`: structure prototype of that compound, e.g. Cu, CsCl\n- `generic`: chemical formula abstract, e.g. AB, AB2\n- `spacegroup`: the space group of the structure, e.g. Fm-3m\n- `natoms`: number of atoms in the supercell, e.g. 2, >5\n- `volume`: volume of the supercell, e.g. >10\n- `ntypes`: number of elements types in the compound, e.g. 2, <3\n- `stability`: hull distance of the compound, e.g. 0, <-0.1,\n- `delta_e`: formation energy of that compound, e.g. <-0.5,\n- `band_gap`: band gap of the materials, e.g. 0, >2\n- `fields`: return subset of fields, e.g. 'name,id,delta_e', '!sites'\n- `filter`: customized filters, e.g. 'element_set=O AND ( stability<-0.1 OR delta_e<-0.5 )'\n- `limit`: number of data return at once\n- `offset`: the offset of data return\n\n### 2. Get data through optimade api format\n#### 2.1 Example \n```python\nimport qmpy_rester as qr\n\n## Return list of data\nwith qr.QMPYRester() as q:\n    kwargs = {\n        \u2018elements\u2019: \u2018Fe,Mn\u2019,                    # include element Fe and Mn\n        \u2018nelements\u2019: \u2018<5\u2019,                      # less than 4 element species in the compound\n        \u2018_oqmd_stability\u2019: \u2018<0\u2019,                # stability calculted by oqmd is less than 0\n        }\n    list_of_data = q.get_optimade_structures(**kwargs)\n\n## Return data of a single structure\nwith qr.QMPYRester() as q:\n    structure = q.get_optimade_structure_by_id(id=4061139, fields='!_oqmd_sites') # Default: fields=None\n```\n#### 1.2 Allowed attributes\n- `elements`: the set of elements that the compound must have, e.g. Si,O\n- `nelements`: number of elements types in the compound, e.g. 2, <3\n- `chemical_formula`: compostion of the materials, e.g. Al2O3\n- `formula_prototype`: chemical formula abstract, e.g. AB, AB2\n- `_oqmd_natoms`: number of atoms in the supercell, e.g. 2, >5\n- `_oqmd_volume`: volume of the supercell, e.g. >10\n- `_oqmd_spacegroup`: the space group of the structure, e.g. Fm-3m\n- `_oqmd_prototype`: structure prototype of that compound, e.g. Cu, CsCl\n- `_oqmd_stability`: hull distance of the compound, e.g. 0, <-0.1,\n- `_oqmd_delta_e`: formation energy of that compound, e.g. <-0.5,\n- `_oqmd_band_gap`: band gap of the materials, e.g. 0, >2\n- `fields`: return subset of fields, e.g. 'elements,chemical_formula', '!\\_oqmd_sites'\n- `filter`: customized filters, e.g. 'elements=O AND ( \\_oqmd_stability<-0.1 OR \\_oqmd_delta_e<-0.5 )'\n- `limit`: number of data return at once\n- `offset`: the offset of data return\n\n\n",
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