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

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

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