# ppp-invest

**Repository Path**: canleng/ppp-invest

## Basic Information

- **Project Name**: ppp-invest
- **Description**: No description available
- **Primary Language**: Unknown
- **License**: MIT
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2024-12-02
- **Last Updated**: 2024-12-02

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# Workflow for the paper Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using semi-empirical quantum chemistry

To reproduce the calculations of the paper:

1. [Install Quarto](https://quarto.org/docs/get-started/)
2. Install snakemake in a fresh conda environmen with `conda install -c bioconda snakemake`
3. Run the snakemake workflow with `snakemake manuscript --cores <number of cpus> --use-conda`