pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project. (by materialsproject)
textract
extract text from any document. no muss. no fuss. (by deanmalmgren)
pymatgen | textract | |
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5 | 4 | |
1,370 | 3,784 | |
2.4% | - | |
9.8 | 3.5 | |
4 days ago | 17 days ago | |
Python | HTML | |
GNU General Public License v3.0 or later | MIT License |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
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.
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.
pymatgen
Posts with mentions or reviews of pymatgen.
We have used some of these posts to build our list of alternatives
and similar projects.
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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.
textract
Posts with mentions or reviews of textract.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2021-04-22.
- How to give a file path to a file parser when you only have an HTTPRequest?
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pdf2doi : A python library to retrieve the DOI (or other identifiers) from a pdf file
Scan the text inside the .pdf file, and check for any string that matches the pattern of a DOI or an arXiv ID. The text is extracted with PyPDF2 and textract.
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I am a proficient Python coder whose learning has plateaued. Any really useful libraries I should look into learning? Taking recommendations.
And here are some libraries that might pique your interest although they don't strictly answer your question: - tqdm for adding a progress bar on for loops (it comes with useful information like iteration per second and estimated time needed to finish) - alive_progress adds a progress bar like tqdm, but it works even with generators and while loops which I don't think tqdm does. -timebudget, with just a decorator as soon as a function is completed it prints the time taken to execute it - send2trash for sending files to the trash bin instead of permanently deleting them - keyboard for sending keyboard inputs or check if a key is pressed - mouse same as keyboard but with mouse buttons - textract for extracting text from many types of file with a single interface. It supports documents, powerpoint presentations, csv, excels, images, gifs, audio, and many more
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Textract: Extract text from a large variety of file formats
Huh. Must have made a mistake posting the original link. Anyway, this is what I meant: https://textract.readthedocs.io