Metadata-Version: 1.0
Name: qmpy_rester
Version: 0.1.9
Summary: A python code to query OQMD data through oqmd-api
Home-page: https://github.com/mohanliu/qmpy_rester
Author: Mohan Liu
Author-email: mohan@u.northwestern.edu
License: LICENSE
Description: # qmpy_rester  [ ![Build Status](https://travis-ci.org/mohanliu/qmpy_rester.svg?branch=master) ](https://travis-ci.org/mohanliu/qmpy_rester)
        A python code to query OQMD data through oqmd-api ([PyPI](https://pypi.org/project/qmpy-rester/)). This code is written in python 3.
        
        ## Installation
        `pip install qmpy_rester`
        
        ## Usage
        ### 1. Get data through omqd-api
        #### 1.1 Example 
        ```
        import qmpy_rester as qr
        
        with qr.QMPYRester() as q:
            kwargs = {
                ‘element_set’: ‘(Fe-Mn),O’,      # composition include (Fe OR Mn) AND O
                ‘stability’: ‘<-0.1’,            # hull distance smaller than -0.1 eV
                ‘natom’: ‘<10’,                  # number of atoms less than 10
                }
            list_of_data = q.get_oqmd_phases(**kwargs)
        ```
        #### 1.2 Allowed attributes
        - `composition`: compostion of the materials or phase space, e.g. Al2O3, Fe-O
        - `element_set`: the set of elements that the compound must have, '-' for OR, ',' for AND, e.g. (Fe-Mn),O
        - `icsd`: whether the structure exists in ICSD, e.g. False, True, F, T
        - `prototype`: structure prototype of that compound, e.g. Cu, CsCl
        - `generic`: chemical formula abstract, e.g. AB, AB2
        - `spacegroup`: the space group of the structure, e.g. Fm-3m
        - `natoms`: number of atoms in the supercell, e.g. 2, >5
        - `volume`: volume of the supercell, e.g. >10
        - `ntypes`: number of elements types in the compound, e.g. 2, <3
        - `stability`: hull distance of the compound, e.g. 0, <-0.1,
        - `delta_e`: formation energy of that compound, e.g. <-0.5,
        - `band_gap`: band gap of the materials, e.g. 0, >2
        - `filter`: customized filters, e.g. 'element_set=O AND ( stability<-0.1 OR delta_e<-0.5 )'
        - `limit`: number of data return at once
        - `offset`: the offset of data return
        
        ### 2. Get data through optimade api format
        #### 2.1 Example 
        ```
        import qmpy_rester as qr
        
        with qr.QMPYRester() as q:
            kwargs = {
                ‘elements’: ‘Fe,Mn’,                    # include element Fe and Mn
                ‘nelements’: ‘<5’,                      # less than 4 element species in the compound
                ‘_oqmd_stability’: ‘<0’,                # stability calculted by oqmd is less than 0
                }
            list_of_data = q.get_optiamde_structures(**kwargs)
        ```
        #### 1.2 Allowed attributes
        - `elements`: the set of elements that the compound must have, e.g. Si,O
        - `nelements`: number of elements types in the compound, e.g. 2, <3
        - `chemical_formula`: compostion of the materials, e.g. Al2O3
        - `formula_prototype`: chemical formula abstract, e.g. AB, AB2
        - `_oqmd_natoms`: number of atoms in the supercell, e.g. 2, >5
        - `_oqmd_volume`: volume of the supercell, e.g. >10
        - `_oqmd_spacegroup`: the space group of the structure, e.g. Fm-3m
        - `_oqmd_prototype`: structure prototype of that compound, e.g. Cu, CsCl
        - `_oqmd_stability`: hull distance of the compound, e.g. 0, <-0.1,
        - `_oqmd_delta_e`: formation energy of that compound, e.g. <-0.5,
        - `_oqmd_band_gap`: band gap of the materials, e.g. 0, >2
        - `filter`: customized filters, e.g. 'elements=O AND ( \_oqmd_stability<-0.1 OR \_oqmd_delta_e<-0.5 )'
        - `limit`: number of data return at once
        - `offset`: the offset of data return
        
Platform: UNKNOWN
