training-material
pymatgen
| training-material | pymatgen | |
|---|---|---|
| 1 | 5 | |
| 294 | 1,374 | |
| 1.4% | 2.7% | |
| 10.0 | 9.8 | |
| 3 days ago | 1 day ago | |
| HTML | Python | |
| MIT License | GNU General Public License v3.0 or later |
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training-material
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.
What are some alternatives?
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BestPractices - Things that you should (and should not) do in your Materials Informatics research.
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alphapept - A modular, python-based framework for mass spectrometry. Powered by nbdev.
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klipse - Klipse is a JavaScript plugin for embedding interactive code snippets in tech blogs.
Zenbot 3 - Zenbot is a command-line cryptocurrency trading bot using Node.js and MongoDB.
Pelican - Static site generator that supports Markdown and reST syntax. Powered by Python.