BestPractices
pymatgen
| BestPractices | pymatgen | |
|---|---|---|
| 1 | 5 | |
| 155 | 1,370 | |
| - | 2.4% | |
| 2.8 | 9.8 | |
| 6 months ago | 5 days ago | |
| Jupyter Notebook | Python | |
| MIT License | GNU General Public License v3.0 or later |
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
BestPractices
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Ideas for Materials Science / Data Science projects
My research group recently wrote the definitive best practice guide for getting into this field. We provide a GitHub with some example data that you could take a look at. The code snippets will be really useful because we have them really well commented. https://github.com/anthony-wang/BestPractices
pymatgen
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Robust references for computational chemistry and python
Pymatgen https://pymatgen.org
- materialsproject/pymatgen: Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
- Any beginner to intermediate level python program projects that are CHEMISTRY based?
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using VASP without a license
Not aware of anything that would let you run a bootleg/free version of VASP. I might recommend you read this book by J.G. Lee (look for the 2nd edition). You may or may not be able to find a PDF of the text somewhere on the web. The book has several walk-throughs for some simple VASP calculations and details on the input files (POSCAR, INCAR, etc.). This might be a good way to start. Running a VASP calculation is easy enough, it is important to understand the limitations of DFT and what you can/cannot simulate. I would also strongly recommend familiarizing yourself with pymatgen. It is a python package with lots of useful tools from working with materials in a digital format and has many integrations with VASP (and other computational material science tools)
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Another error on pymatgen
If you have issues with Pymatgen, you are better off posting an issue on their GitHub page if it's a bug or on the MatSci Discourse if you have questions.
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