MolSSI Education

All

90 repositories

julia-introduction
Public
Introduction to Julia - from https://github.com/JuliaMolSim/MolSSI_workshop - under construction!
CSS
•
Other
•0•1•0•0•Updated Nov 26, 2024Nov 26, 2024
sermacs-2024
Public
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Oct 22, 2024Oct 22, 2024
ML-halfday
Public
Notebook for a 3 hour machine learning workshop that starts with building a data set in RDKit
Jupyter Notebook
•0•1•0•0•Updated Sep 28, 2024Sep 28, 2024
molssi-education.github.io
Public
http://molssi-education.github.io
SCSS
•3•2•0•3•Updated Aug 16, 2024Aug 16, 2024
molssicheminfo
Public
Jupyter Notebook
•3•0•0•0•Updated Aug 11, 2024Aug 11, 2024
bcce-2024
Public
Training resources for the ML workshop at BCCE 2024
Jupyter Notebook
•1•1•0•0•Updated Aug 2, 2024Aug 2, 2024
PREC_codespace
Public
Dockerfile
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jul 24, 2024Jul 24, 2024
periodic-table
Public
JavaScript
•218•11•61•103•Updated Jul 23, 2024Jul 23, 2024
molssi-cheminformatics
Public
Jupyter Notebook
•
MIT License
•1•6•0•0•Updated Jul 15, 2024Jul 15, 2024
python-scripting-biochemistry
Public
Jupyter Notebook
•
Other
•13•6•0•1•Updated Jul 3, 2024Jul 3, 2024
python_scripting_cms
Public
Python Data and Scripting course for computational chemists
Python
•
Other
•34•84•2•3•Updated Jun 30, 2024Jun 30, 2024
github-tutorial-mm-tools
Public
Set up for the mm-tools workshop
111•0•0•13•Updated Jun 20, 2024Jun 20, 2024
gpu_programming_intermediate
Public
Python
•
Other
•2•0•0•0•Updated Jun 12, 2024Jun 12, 2024
geometry-analysis-example
Public
This is a sample repository of the geometry analysis project in the Python Scripting for CMS workshop. Used as the example repository for students to fork during the GitHub lesson.
Python
•10•0•0•1•Updated May 1, 2024May 1, 2024
oop_and_design_patterns
Public
Python
•
Other
•3•7•0•0•Updated Apr 19, 2024Apr 19, 2024
python-package-best-practices
Public
Hands-on workshop showing good software development practices to create a Python package.
python best-practices cookiecutter lessons molssi-best-practices
Python
•
Other
•35•37•0•0•Updated Apr 19, 2024Apr 19, 2024
molecool
Public
A reference repository for the MolSSI Best Practices Workshop.
Python
•
BSD 3-Clause "New" or "Revised" License
•2•0•0•0•Updated Apr 16, 2024Apr 16, 2024
python-scripting-experimental
Public
Jupyter Notebook
•0•0•0•0•Updated Mar 12, 2024Mar 12, 2024
python-best-practices-container
Public
Dockerfile
•0•0•1•0•Updated Jan 4, 2024Jan 4, 2024
parallel-programming
Public
Python
•
Other
•22•14•0•0•Updated Nov 7, 2023Nov 7, 2023
python-experimental-chem
Public
Jupyter Notebook
•0•0•0•0•Updated Nov 3, 2023Nov 3, 2023
acs-2023-notebooks
Public
Jupyter Notebook
•
MIT License
•12•9•0•0•Updated Oct 22, 2023Oct 22, 2023
mm-tools
Public
Python
•
Other
•9•3•0•0•Updated Sep 13, 2023Sep 13, 2023
acs-2023-notebooks-filled
Public
Jupyter Notebook
•
MIT License
•2•0•0•0•Updated Aug 16, 2023Aug 16, 2023
type-hints-pydantic-tutorial
Public
A hands-on tutorial on Python type hints, dataclasses, and pydantic.
Jupyter Notebook
•
Other
•0•4•0•0•Updated Jul 30, 2023Jul 30, 2023
mm-tools-workshop
Public
Jupyter Notebook
•1•0•0•0•Updated Jul 18, 2023Jul 18, 2023
python-scripting-book
Public
Jupyter Notebook
•
Other
•0•0•0•0•Updated May 10, 2023May 10, 2023
python-data-and-scripting
Public
2•0•0•0•Updated May 10, 2023May 10, 2023
jupyter-book
Public template
A starting Jupyter book for MolSSI tutorials
CSS
•
Other
•1•0•0•0•Updated Apr 30, 2023Apr 30, 2023
iqb-crash-course-2023
Public
Jupyter Notebook
•
BSD 3-Clause "New" or "Revised" License
•3•5•0•0•Updated Apr 20, 2023Apr 20, 2023