PyDEF 2.1 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulation Package (VASP) featuring a user-friendly Graphical User Interface (GUI).
See publications
Stoliaroff, A.; Jobic S.; Latouche, C. PyDEF 2.0: An easy to use Post-treatment Software for Publishable Charts featuring a Graphical User Interface. Journal of Computational Chemistry 2018, DOI 10.1002/jcc.25543
Péan, E.; Vidal, J.; Jobic, S.; Latouche, C. Presentation of the PyDEF post-treatment Python software to compute publishable charts for defect energy formation. Chemical Physics Letters 2017, 671, 124-130.
On Windows, just copy the build/exe.win-amd64-2.7 folder and launch the executable PyDEF2.exe. No installation is required as long as the file stays inside this folder (the folder itself can be moved wherever wanted).
To use the code from Python, check that Python 3.7 is installed with the following libraries:
- numpy
- matplotlib
- Tkinter
- mpl_toolkits.mplot3d
and launch main.py.
- Mr. Adrien Stoliaroff
- Mr. Valentin Ansart
- Dr. Stéphane Jobic
- Dr. Camille Latouche
This project is licensed under the MIT License - see the LICENSE file for details
Developer of version 1
- Emmanuel Péan
and also
- CCIPL
- Dr. Khang Hoang
- Dr. Oleg Rubel
- Dr. Michel Pavone
- Dr. Isabelle Braems
- Pr. Xavier Rocquefelte
- Alicia Lecomte
- Dr. Rémi Marchal
- Dr. Julien Vidal