Tips and help getting started with the QCArchive ecosystem.
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
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).
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.