python_scripting_cms
Python Data and Scripting course for computational chemists
Science Score: 28.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
○codemeta.json file
-
○.zenodo.json file
-
○DOI references
-
○Academic publication links
-
✓Committers with academic emails
11 of 61 committers (18.0%) from academic institutions -
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (11.6%) to scientific vocabulary
Keywords from Contributors
Repository
Python Data and Scripting course for computational chemists
Basic Info
- Host: GitHub
- Owner: MolSSI-Education
- License: other
- Language: Python
- Default Branch: gh-pages
- Homepage: https://molssi-education.github.io/python_scripting_cms
- Size: 4.94 MB
Statistics
- Stars: 75
- Watchers: 5
- Forks: 31
- Open Issues: 4
- Releases: 0
Metadata Files
README.md
Python Scripting for the Computational Molecular Sciences
This is the GitHub repository for the Python Data and Scripting Workshop developed by The Molecular Sciences Software Institute. This website template is based on a template developed by The Software Carpentries. You can find the rendered website for this material here.
The MolSSI Python Data and Scripting workshop is designed for students who are currently involved in, or planning to start computational chemistry research. This workshop is designed to help students develop practical programming skills that will benefit their undergraduate research, and will take students through introductory programming and scripting with Python to version control and sharing their code with others. NO prior programming experience is required.
Workshop Topics
- Basic Python syntax and control structures
- Reading and writing files
- File manipulation and parsing
- Analyzing and graphing data
- Writing functions
- Creating command line programs from Python scripts
- Basic testing using PyTest
- Version control with git
- Sharing code on GitHub
Contributing
We welcome all contributions to improve the lesson! Maintainers will do their best to help you if you have any questions, concerns, or experience any difficulties along the way.
We'd like to ask you to familiarize yourself with our Contribution Guide and have a look at the more detailed guidelines on proper formatting, ways to render the lesson locally, and even how to write new episodes.
Maintainer(s)
- Jessica A. Nash (janash@vt.edu, GitHub: janash)
- Ashley Ringer McDonald
Authors
A list of contributors to the lesson can be found in AUTHORS
Citation
To cite this lesson, please consult with CITATION
Owner
- Name: MolSSI Education
- Login: MolSSI-Education
- Kind: organization
- Location: Blacksburg, VA
- Website: http://education.molssi.org/
- Repositories: 47
- Profile: https://github.com/MolSSI-Education
A organization to host the MolSSI educational efforts.
Citation (CITATION)
Please cite as: Ringer McDonald, A., & Nash, J. (2019). Python Data and Scripting Workshop for Computational Molecular Scientists (Version 2020.06.01). The Molecular Sciences Software Institute. https://doi.org/10.34974/MXV2-EA38
GitHub Events
Total
- Issues event: 1
- Watch event: 3
- Fork event: 4
Last Year
- Issues event: 1
- Watch event: 3
- Fork event: 4
Committers
Last synced: over 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| Greg Wilson | g****n@t****m | 95 |
| François Michonneau | f****u@g****m | 95 |
| Jessica Nash | j****h@v****u | 77 |
| Raniere Silva | r****e@r****m | 67 |
| Maxim Belkin | m****n@g****m | 45 |
| Ashley Ringer McDonald | a****a@c****u | 38 |
| Raniere Silva | r****e@i****r | 24 |
| Abigail Cabunoc | a****c@o****a | 24 |
| Katrin Leinweber | 9****r | 15 |
| khoivan88 | 3****8 | 12 |
| Chris Erdmann | c****s@c****g | 8 |
| Piotr Banaszkiewicz | p****r@b****g | 4 |
| David Mawdsley | d****y@m****k | 4 |
| Rémi Emonet | r****t@r****e | 4 |
| Joseph Stachelek | j****a | 3 |
| Ana Costa | 2****t | 2 |
| Michael R. Crusoe | 1****c | 2 |
| William L. Close | w****e | 2 |
| Maxim Belkin | m****n | 2 |
| Rayna M Harris | r****s | 2 |
| Ian Lee | l****1@l****v | 2 |
| Brandon Curtis | b****s@g****m | 2 |
| Raniere Silva | r****7@i****r | 2 |
| James Allen | j****8@g****m | 2 |
| Allen Lee | a****e@a****u | 2 |
| Jon Pipitone | j****e@u****a | 2 |
| evanwill | e****w@g****m | 2 |
| Erin Becker | e****r@g****m | 2 |
| Andrew Sanchez | i****z@g****m | 1 |
| Bill Mills | m****j@g****m | 1 |
| and 31 more... | ||