Skip to content

b-shields/auto-qchem-1

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Welcome to Auto-QChem!

Quick links

Installation instructions https://github.com/PrincetonUniversity/auto-qchem/blob/master/Install.md

DB interface user guide https://github.com/PrincetonUniversity/auto-qchem/blob/master/DB.md

Functional documentation https://princetonuniversity.github.io/auto-qchem

Update your version

Open your terminal (bash or Anaconda prompt) and activate your python environment

conda activate autoqchem

Navigate to the source code of your repository (top level directory where auto-qchem is installed). This directory shall contain a setup.py file. To check if it's there execute ls.

cd your_auto_qchem_directory

Update your code from github and re-install the package

git pull
python setup.py install

Run notebooks

Template notebooks are stored in the auto-qchem repository under in notebooks directory

cd your_auto_qchem_directory
cd notebooks

Start a jupyter notebook

jupyter-notebook

A new tab will open in your system web browser from which you can run the notebooks. An excellent documentation on jupyter notebooks and how to run them exists here.

About

No description, website, or topics provided.

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published