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Python toolkit for working with PIFs
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README.md

pypif

status PyPI version

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.

There is a companion Java library called JPIF.

Installation

Requirements

  • Python >= 2.7 or >= 3.3

Setup

pypif is published on PyPI, so it can be installed with pip:

$ 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.

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