🧪 Computational Workflow Template

This repository provides a template project for building reproducible computational workflows using the software stack provided by [Chiral].

It is designed to help researchers and developers quickly set up, run, and share computational workflows, e.g, chemistry or molecular simulation projects.

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📂 Repository Structure

The repository is organized as follows:

• 0-planning/
  Project planning materials, schedules, task lists, and notes for workflow development.

• 1-env/
  Environment configuration files (Conda environment.yml, Dockerfile, or Singularity definition).

• 2-input/
  Example workflows and demo input files.

• 3-workflow/

  • Workflow and analysis scripts to run simulations or calculations and to carry on post-processing and analysis of simulation or calculation results.
  • Input files for workflows, including molecular structures, parameters, and configuration files.

• 4-results/
  Output data generated by workflows (trajectories, logs, plots, reports).

• 5-docs/
  Documentation, guidelines, and replication report templates.

• README.md
  This file, containing an overview, setup instructions, guidelines etc.