mattwelborn / qcarchiveexamples

Getting started docs, examples, tutorials, and use cases.

QCArchiveTutorials

Tips and help getting started with the QCArchive ecosystem.

Build

The docs for this project are built with Sphinx. To compile the docs, first ensure that Sphinx, the ReadTheDocs theme, and nbsphinx are installed.

conda install sphinx sphinx_rtd_theme npsphinx 

Once installed, you can use the Makefile in this directory to compile static HTML pages by

make html

The compiled docs will be in the _build directory and can be viewed by opening index.html (which may itself be inside a directory called html/ depending on what version of Sphinx is installed).

Contributing

These jupyter notebooks should be able to be run from top to bottom using the MolSSI QCArchive dataset. This particular set of examples should require relatively minimal compute resources and should be limited to datasets of less then 10,000 rows.