nlcc-data

Contribution instructions

• First, make sure you're in the main branch with git checkout main, and update with git pull origin
• Then, make a branch with git checkout -b <name>
• After preparing your prompt/test following the example in smoke, push with git push origin <name>
• Go to the repo URL and open a PR from pull requests tab
• You will see a report with the result (did it pass), responses, and prompts after combining with context

Categories of Prompts

• Topic: cheminf, spectroscopy, qm, md, bio, genchem, numerics, other, stats, thermo, vis
• Eval: code, human
• Special: disabled

Special variables

Files can be accessed by the test scripts relative to the example yml file directory using the _FILE_DIR_ variable. For example (from dipole):

import numpy as np
import os
coordinates = np.loadtxt(os.path.join(_FILE_DIR_,"water.xyz"),usecols=(1,2,3))

Papermill

papermill -f output.yml human_eval_template.ipynb test.ipynb
jupyter-nbconvert --to=html --no-input test.ipynb