pypif's Introduction

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.

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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pypif's Issues

None getting wrapped in list

@maxhutch https://github.com/CitrineInformatics/pypif/blob/develop/pypif/obj/common/value.py#L72-L73 This is causing errors when it wraps a None in a list. That is not allowed. I think that checking for None is the setter removes the need for this https://github.com/CitrineInformatics/pypif/blob/develop/pypif/obj/common/value.py#L37-L38.

pif.dump(s) should not allow write of illegal records

pif.load(s) only works when the object being read is a System-type object with a category field. pif.dump(s) should be modified so that it cannot print anything that cannot be read by load(s). Practically, this means that only System-type objects should be serializable.