Skip to main content

A python wrapper for OQMD API

Project description

qmpy_rester Build Status

A python wrapper for OQMD API (PyPI). 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

## Return list of data
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)

## Return data of a single oqmd phase
with qr.QMPYRester() as q:
    phase = q.get_oqmd_phase_by_id(fe_id=4061139, fields='!sites') # Default: fields=None

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
  • fields: return subset of fields, e.g. 'name,id,delta_e', '!sites'
  • 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

## Return list of data
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_optimade_structures(**kwargs)

## Return data of a single structure
with qr.QMPYRester() as q:
    structure = q.get_optimade_structure_by_id(id=4061139, fields='!_oqmd_sites') # Default: fields=None

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
  • fields: return subset of fields, e.g. 'elements,chemical_formula', '!_oqmd_sites'
  • 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

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for qmpy-rester, version 0.2.0
Filename, size File type Python version Upload date Hashes
Filename, size qmpy_rester-0.2.0-py3-none-any.whl (5.0 kB) File type Wheel Python version py3 Upload date Hashes View hashes
Filename, size qmpy_rester-0.2.0.tar.gz (12.2 kB) File type Source Python version None Upload date Hashes View hashes

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page