pypif

About

Tools to serialize and deserialize to and from the PIF schema. This package provides python objects for each object in the PIF schema and methods for serialization and deserialization.

Installation

Requirements

Python >= 2.7 or >= 3.4

Setup

$ pip install pypif

Example

The following example creates a PIF record that saves the band gap of MgO2 as equal to 7.8 eV.

from pypif import pif
from pypif.obj import *


chemical_system = ChemicalSystem()
chemical_system.chemical_formula = 'MgO2'

band_gap = Property()
band_gap.name = 'Band gap'
band_gap.scalars = 7.8
band_gap.units = 'eV'

chemical_system.properties = band_gap

print(pif.dumps(chemical_system, indent=4))

This example will serialize to the following JSON representation:

{
    "category": "system.chemical",
    "chemicalFormula": "MgO2",
    "properties": {
        "units": "eV",
        "name": "Band gap",
        "scalars": [
            {
                "value": 7.8
            }
        ]
    }
}

Schema

A detailed discussion of the PIF schema and usage are available at http://citrine.io/pif.