https://github.com/whitead/nlcc

Natural language computational chemistry command line interface.
https://github.com/whitead/nlcc

Last synced: 5 days ago
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Natural language computational chemistry command line interface.

• Host: GitHub
• URL: https://github.com/whitead/nlcc
• Owner: whitead
• Created: 2021-08-19T18:23:52.000Z (about 3 years ago)
• Default Branch: main
• Last Pushed: 2023-02-04T03:07:56.000Z (almost 2 years ago)
• Last Synced: 2024-10-03T02:14:40.522Z (about 1 month ago)
• Language: Python
• Homepage:
• Size: 330 KB
• Stars: 44
• Watchers: 5
• Forks: 7
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# nlcc

[![PyPI version](https://badge.fury.io/py/nlcc.svg)](https://badge.fury.io/py/nlcc)[![tests](https://github.com/whitead/nlcc/actions/workflows/tests.yml/badge.svg)](https://github.com/whitead/nlcc)

[![Demo](./docs/demo.svg)](https://github.com/whitead/nlcc/docs/demo.svg)

## Install

```sh

pip install nlcc

```

You must have either an OpenAI Codex key or HuggingFace API key (minimum plan level is Community Pro). Make sure they are set via

`export OPENAI_API_KEY=` or `export HUGGINGFACE_API_KEY=`

then `nlcc`

## citation

Please cite [our preprint](https://arxiv.org/abs/2108.13360)

```bibtex

@article{hocky2022natural,

  title={Natural language processing models that automate programming will transform chemistry research and teaching},

  author={Hocky, Glen M and White, Andrew D},

  journal={Digital Discovery},

  year={2022},

  publisher={Royal Society of Chemistry}

}

```

## key bindings

* `ctrl-w` copy to clipboard (Note, you may need to install xsel on linux)

* `ctrl-q` help

* `ctrl-o` reset context

* `ctrl-z` execute python code

* `ctrl-t` adjust temperature

* `ctrl-u` status

* `ctrl-c` quit

* `ctrl-x` write to file (same output as copy to clipboard)

* `ctrl-l` load from file

* `ctrl-n` update number of code responses

* `ctrl-down` Enter multiline. `escape-enter` to enter prompt or `ctrl-down` to leave

* `[insert]` Add this to your multiline prompt to have completion inserted in a specific location