Template for running Molecular Studio V Workflows

This environment is used to run Molecular Studio V Workflows. It uses pixi and direnv to manage the environment. To use this repo, you need to have pixi and direnv installed. To copy this for your project, click the green Use this template button in the top right of this page.

Installation

Note

Windows Users: Please use WSL for running the Molecule Studio V environment

Note

If you are running ORCA calculations, you will need to install the orca-pi package and setup ORCA separately. See the ORCA Installation Guide for instructions.

Pixi

To install pixi you can run the following command in your terminal:

curl -fsSL https://pixi.sh/install.sh | sh

If your system does not have curl installed, you can install it with wget:

wget -qO- https://pixi.sh/install.sh | sh

Direnv

See direnv for more information on how to install it.

Getting Started

Once you have pixi and direnv installed, you can use the following commands to get started:

pixi run setup

You will be required to enter your MongoDB URI for your Fireworks database. If you are starting from scratch without any workflows in your database, you can run the following command to initialize the database:

pixi run fireworks_setup

You will need to allow direnv to load the environment via direnv allow .. The environment should now automagically load/unload every time you cd into/out of the directory.

Automatic Setup

To automatically setup the environment, place your MONGO_URI in a .env file in the root of the project.

MONGO_URI=your_mongo_uri

Then run the following command to setup the environment:

pixi run setup

Additionally, place the my_launchpad.yaml file in the project directory from running pixi run fireworks_setup.

Running Workflows

To run a workflow, you can use the following command:

pixi run launch