OpenCalphad-Python

OpenCalphad-Python (OC-Python) is a Python-based library that allows users to generate their own applications using the OpenCalphad API.

OpenCalphad (OC) is a free computational thermodynamics software which can be used as a useful tool in materials science (homepage: http://www.opencalphad.org/ , source code: https://github.com/sundmanbo/opencalphad ).

Installation

Windows

Method A:

python setup.py install

Method B (for example, for python 3.8):

python setup.py bdist_wheel -p win_amd64
cd dist
pip install ocpython-0.0.1-py38-none-win_amd64.whl

Linux, assumes Ubuntu 20.04

Method A:

python3 setup.py install

Method B:

python3 setup.py bdist_wheel -p linux_x86_64
cd dist
pip install ocpython-0.0.1-py38-none-linux_x86_64.whl

Uninstallation

pip uninstall ocpython

Examples

All examples are in the examples folder.

An example for single equilibrium calculation:

1. Import

import json
from ocpython.OCPython import SingleEquilibriumCalculation
from ocpython.OCPython import Verbosity
from ocpython.OCPython import GridMinimizerStatus as gmStat
from ocpython.OCPython_utility import OCPython_utility

2. Initiate SingleEquilibriumCalculation and set verbosity level

vs = Verbosity(newlogfile=True,process_name='SingleEquilibriumCalculation')
vs.setVerbosity(False)
oc = SingleEquilibriumCalculation(vs)

3. Read tdb database with elements and get all phases in the system

oc.readtdb(r'steel1.TDB',['FE','C','CR'])
phases = []
for index in range(oc.getNumberPhase()):
  phases.append(oc.getPhaseName(index))
print('list phases:',phases)
comp = oc.getComponentNames()
print('components list from database:', comp)

4. Set conditions

oc.setPressure(1E5)
oc.setTemperature(800)
oc.setTotalMolarAmount(1)
elementMassFractions = {
    'C' : 0.009,
    'CR' : 0.045,
    'FE': -1}
oc.setElementMassFraction(elementMassFractions)

5. Calculate equilibrium and list results

oc.calculateEquilibrium(gmStat.On)
print('Gibbs energy [J]: ',  "{:.2f}".format(oc.getGibbsEnergy()))
phaseElementComposition = oc.getPhaseElementComposition()
if not isVerbosity: print('Phase element composition:\n'+json.dumps(json.loads(json.dumps(phaseElementComposition), parse_float=lambda x: round(float(x), 6)),indent=4))
phasefraction = OCPython_utility.getPhaseFraction(oc)
if not isVerbosity: print('Phase molar fractions:\n'+json.dumps(json.loads(json.dumps(phasefraction), parse_float=lambda x: round(float(x), 6)),indent=4))

Documentation

You can build it yourself from the docs folder and enter make html in terminal. You can then view the built documentation in the docs/build/html folder.