Welcome to ATMOSPEC

WARNING: This documentation is a work in progress, please check back later. :-)

Welcome to the ATMOSPEC documentation! For a quick intro to how the program looks and works, take a look at this short screencast.

Installation

Install dependencies

  1. Install ORCA

NOTE: If you're downloading for Linux, choose the "shared-version", which has much smaller download size.

  1. Install Docker
sudo apt install docker.io

Then add yourself to the docker unix group and restart the shell session

sudo usermod -a -G docker $USER
  1. Install pipx
sudo apt install python-venv pipx
  1. Install aiidalab-launch to manage the AiiDAlab containers
pipx install aiidalab-launch

If pipx is giving you trouble, you should be able to install via pip as well.

TODO: Take this from README

Quick guide

TODO: Screenshots here

Acknowledgements

This project has been funded by European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 803718, project SINDAM), and the EPSRC Grant EP/V026690/1 UPDICE.