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iesm-public

Student Version of the Introduction to Electronic Structure course notebooks

https://github.com/lcbc-epfl/iesm-public

Science Score: 52.0%

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Student Version of the Introduction to Electronic Structure course notebooks

Basic Info
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  • Stars: 5
  • Watchers: 2
  • Forks: 1
  • Open Issues: 1
  • Releases: 0
Created over 4 years ago · Last pushed about 1 year ago
Metadata Files
Readme License Citation

README.md

License: CC BY-SA 4.0

Link to course website

Introduction to Electronic Structure Methods

An interactive introduction to electronic structure methods (HF, post-HF and DFT methods) given at EPFL by Prof. Ursula Roethlisberger.

Over the years many people have contributed to this material:

  • Manuel Doemer
  • Elisabeth Brunk
  • Martin Bircher
  • Ariadni Boziki
  • Esra Bozkurt
  • Nicholas Browning
  • Thibaud von Erlach
  • François Mouvet
  • Justin Villard
  • Simon Duerr
  • Andrea Levy

How to use it (easy)

These notebooks are made to be run on noto.epfl.ch, the EPFL JupyterHub. Select the Quantum Chemistry environment and click on the 🚀 icon on the course website to automatically get the latest notebook for this particular exercise. Changes will be automatically saved in your account and you can pick up where you left off. Note, that noto limits usage to 2 CPUs per User.

How to use it (hard)

This should only be done if you plan to adopt these notebooks for your own course or if you want to run the notebooks offline.

Creating an Conda Environment

You can install the required packages in any linux environment using miniconda.

  1. conda env create -n iesm -f requirements.txt
  2. conda activate iesm
  3. python -m ipykernel install --user --name iesm

In case you face a PackagesNotFoundError, before creating the environment it may be necessary to manuallly adding the conda-forge channel to the list of channels conda config --append channels conda-forge

Building a Jupyter Book

Run the following command in your terminal:

bash jb build iesm/

If you would like to work with a clean build, you can empty the build folder by running:

bash jb clean iesm/

If jupyter execution is cached, this command will not delete the cached folder.

To remove the build folder (including cached executables), you can run:

bash jb clean --all iesm/

To preview the book navigate to iesm/_build/html

Owner

  • Name: Laboratory of Computational Chemistry and Biochemistry - EPFL
  • Login: lcbc-epfl
  • Kind: organization
  • Location: Switzerland

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: "Doemer" 
  given-names: "Manuel"
- family-names: "Brunk"
  given-names: "Elisabeth"
  orcid: https://orcid.org/0000-0001-8578-8658
- family-names: "Bircher"
  given-names: "Martin"
  orcid: https://orcid.org/0000-0002-6905-3130
- family-names: "Boziki"
  given-names: "Ariadni"
  orcid: https://orcid.org/0000-0002-2347-8993
- family-names: "Bozkurt"
  given-names: "Esra" 
  orcid: https://orcid.org/0000-0001-8492-1162
- family-names: "Browning"
  given-names: "Nicholas"
  orcid: https://orcid.org/0000-0002-7859-6495
- family-names: "von Erlach"
  given-names: "Thibaud"
- family-names: "Baudin"
  given-names: Pablo 
  orcid: https://orcid.org/0000-0001-7233-645X
- family-names: "Mouvet"
  given-names: "François"
  orcid: https://orcid.org/0000-0002-0416-2598
- family-names: "Villard"
  given-names: Justin 
  orcid: https://orcid.org/0000-0003-4606-319X
- 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)
title: "Introduction to Electronic Structure Methods"
version: 1.0
date-released: 2021-09-21
url: "https://github.com/lcbc-epfl/iesm-public"

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Dependencies

requirements.txt pypi
  • ghp-import *
  • jupyter-book ==0.13
  • matplotlib *
  • numpy *
  • pandoc *
.github/workflows/build-book.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v1 composite
  • peaceiris/actions-gh-pages v3.6.1 composite