Calculation Notebooks

This directory stores notebooks used to calculate project-computed database values, such as molecular properties that are not taken directly from a citable literature value.

For each calculation-backed data update:

• keep the notebook small enough to review;

• make the final adopted value easy to find;

• cite software, methods, basis sets, and literature sources in the database metadata and manuscript prose using normal BibTeX citekeys;

• record this notebook path in the relevant data-record note or history entry.

Do not commit .ipynb_checkpoints/ directories.