mdmc-public
Science Score: 52.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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○Academic publication links
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○Academic email domains
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✓Institutional organization owner
Organization lcbc-epfl has institutional domain (lcbc.epfl.ch) -
○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (13.8%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: lcbc-epfl
- License: mit
- Language: Jupyter Notebook
- Default Branch: main
- Size: 59.7 MB
Statistics
- Stars: 2
- Watchers: 2
- Forks: 1
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
MDMDC
Course script for the introduction to molecular dynamics and monte carlo methods for undergraduate students.
Usage
Building the book
If you'd like to develop on and build the mdmc book, you should:
- Clone this repository and run
- Run
pip install -r requirements.txt(it is recommended you do this within a virtual environment) - (Recommended) Remove the existing
mdmc/_build/directory - Run
jupyter-book build mdmc/
A fully-rendered HTML version of the book will be built in mdmc/_build/html/.
Hosting the book
The html version of the book is hosted on the gh-pages branch of this repo. A GitHub actions workflow has been created that automatically builds and pushes the book to this branch on a push or pull request to main.
If you wish to disable this automation, you may remove the GitHub actions workflow and build the book manually by:
- Navigating to your local build; and running,
ghp-import -n -p -f mdmc/_build/html
This will automatically push your build to the gh-pages branch. More information on this hosting process can be found here.
PDF Export works best with xelatex. Better than PDF HTML. Need to add labels to each formula because of the numbering No begin align statements No & in the title
Contributors
We welcome and recognize all contributions. You can see a list of current contributors in the contributors tab.
Credits
This project is created using the excellent open source Jupyter Book project and the executablebooks/cookiecutter-jupyter-book template.
License
Code in this repository is licensed under MIT License. All text is licensed under CC by SA.
Owner
- Name: Laboratory of Computational Chemistry and Biochemistry - EPFL
- Login: lcbc-epfl
- Kind: organization
- Location: Switzerland
- Website: lcbc.epfl.ch
- Twitter: lcbc_epfl
- Repositories: 2
- Profile: https://github.com/lcbc-epfl
ab initio MD methods based on DFT (cpmd) and their application, adaption and extension to systems of chemical and/or biological interest.
Citation (CITATION.cff)
cff-version: 1.2.0 message: "If you use this course material, please cite it as below." authors: - family-names: "Roethlisberger" given-names: "Ursula" orcid: https://orcid.org/0000-0002-1704-8591 - family-names: "Dürr" given-names: Simon Leonard orcid: https://orcid.org/0000-0002-4304-8106 - family-names: "Levy" given-names: "Andrea" orcid: https://orcid.org/0000-0003-1255-859X) - family-names: "Johnson" given-names: "Sophia Kathryn" orcid: https://orcid.org/0000-0003-1255-859X) title: "Introduction to Electronic Structure Methods" version: 1.0 date-released: 2021-09-21 url: "https://github.com/lcbc-epfl/mdmc-public"
GitHub Events
Total
- Push event: 88
Last Year
- Push event: 88
Dependencies
- actions/checkout v2 composite
- actions/setup-python v1 composite
- peaceiris/actions-gh-pages v3.6.1 composite
- ghp-import *
- jupyter-book *
- matplotlib *
- numpy *
- pandas *
- pandoc *