Metadata-Version: 2.1
Name: debyetools
Version: 1.2.0
Summary: Debye approximation implementation for the calculation of thermodynamic properties from ground-state atomistic simulations.
Home-page: https://debyetools.readthedocs.io/
Author: Javier Jofre
Author-email: javier.jofre@polymtl.ca
License: GPLv3
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: GNU Affero General Public License v3
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
License-File: LICENSE.md

# debyetools

Implementation of a tool for calculating self-consistent thermodynamic properties that can take into account all kinds of contributions to the free energy inluding explicit anharmonicity. The software presented here is based in the Debye approximation within the QHA using the crystal internal energetics parametrized at ground-state to project the thermodynamics properties at high temperatures. 

Made by Javier Jofre: javier.jofre@polymtl.ca
Please cite.

### Requirements:
- numpy
- mpmath
- scipy
- PySimpleGUI
- matplotlib


### Installation
```
pip install --upgrade debyetools
```

### Get started

To start getting familiar with the interface `tProps` you can download `examples input files`.
The GUI can be launched by executing the interface script from the debyetools repository main folder:

```
python gui.py
```

Or you can launch  inside python:
```
from debyetools.tpropsgui.gui import gui
gui()
```

Debye tools can also be used as a library. Example: heat capacity of Al fcc using 3rd order Birch-Murnaghan EOS

```Python
import numpy as np
from debyetools.ndeb import nDeb

nu, m = 0.32, 0.026981500000000002
Tmelting = 933

p_EOS = [-3.617047894e+05, 9.929931142e-06, 7.618619745e+10, 4.591924487e+00]
p_intanh = 0, 1, p_EOS[1]
p_electronic = [3.8027342892e-01, -1.8875015171e-02, 5.3071034596e-04, -7.0100707467e-06]
p_defects = 8.46, 1.69, Tmelting, 0.1, p_EOS[2],p_EOS[1]
p_anh = 0,0,0

EOS_name = 'BM'

ndeb_BM = nDeb(nu, m, p_intanh, p_EOS, p_electronic, p_defects,p_anh,EOS_name)

T,V = 9.33000000000e+02,1.07790131286e-05
                       #
result = ndeb_BM.eval_props(T,V)['Cp']
```

To Do's:

- Add More Examples to Documentation
- Improve error handling
- Add 'Compatible input files formats'
- Improve Documentation
- Add handling of anisotropic materials
- Prediction of explicit anharmonicity parameters
