{"id":45702292,"url":"https://github.com/ballaneypranav/relaymd","last_synced_at":"2026-05-16T03:15:41.743Z","repository":{"id":340289599,"uuid":"1165258157","full_name":"ballaneypranav/RelayMD","owner":"ballaneypranav","description":"Orchestrate complex molecular simulations and drug discovery pipelines across HPCs, consumer GPU networks, and lab workstations.","archived":false,"fork":false,"pushed_at":"2026-05-08T19:04:46.000Z","size":2107,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2026-05-08T19:26:31.742Z","etag":null,"topics":["binding-free-energy","computational-chemistry","distributed-computing","drug-discovery","fep","gromacs","molecular-dynamics","openmm","orchestration","slurm"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/ballaneypranav.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":"AGENTS.md","dco":null,"cla":null}},"created_at":"2026-02-24T01:31:15.000Z","updated_at":"2026-05-08T19:03:23.000Z","dependencies_parsed_at":null,"dependency_job_id":null,"html_url":"https://github.com/ballaneypranav/RelayMD","commit_stats":null,"previous_names":["ballaneypranav/relaymd"],"tags_count":54,"template":false,"template_full_name":null,"purl":"pkg:github/ballaneypranav/RelayMD","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ballaneypranav%2FRelayMD","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ballaneypranav%2FRelayMD/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ballaneypranav%2FRelayMD/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ballaneypranav%2FRelayMD/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ballaneypranav","download_url":"https://codeload.github.com/ballaneypranav/RelayMD/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ballaneypranav%2FRelayMD/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":32795416,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-05-08T08:22:46.396Z","status":"ssl_error","status_checked_at":"2026-05-08T08:22:45.650Z","response_time":54,"last_error":"SSL_connect returned=1 errno=0 peeraddr=140.82.121.6:443 state=error: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["binding-free-energy","computational-chemistry","distributed-computing","drug-discovery","fep","gromacs","molecular-dynamics","openmm","orchestration","slurm"],"created_at":"2026-02-24T23:03:48.355Z","updated_at":"2026-05-08T20:01:47.902Z","avatar_url":"https://github.com/ballaneypranav.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# RelayMD 🧬⚡️\n\n**A distributed execution framework for high-throughput molecular dynamics and binding free energy calculations across heterogeneous hardware.**\n\n RelayMD is an open-source orchestration system built for computational chemistry and drug discovery. It allows researchers to seamlessly distribute complex, long-running molecular simulations across highly fragmented compute environments—treating university HPCs (Slurm), decentralized GPU networks (SaladCloud), and local lab workstations as a single, unified compute fabric.\n\n## 🔬 The Problem: The \"Last Mile\" of Drug Design Compute\n\nAccurate binding free energy calculations are critical for modern drug design, but they require massive amounts of GPU compute. Existing open-source orchestration tools (like alchemiscale) are incredibly powerful but are heavily optimized for large, well-funded consortiums using enterprise cloud infrastructure or massive grids like Folding@Home.\n\nIndependent academic labs, PhD researchers, and indie biotechs are often priced out of enterprise cloud GPUs, relying instead on a patchwork of low-cost, decentralized consumer GPUs (like SaladCloud), legacy university Slurm clusters, and idle lab machines.\n\nRelayMD bridges this gap. It is the connective infrastructure that scavenges and orchestrates fragmented compute, making advanced drug design pipelines accessible to resource-constrained research environments.\n\n## ✨ Key Features\n\n- Hardware \u0026 Scheduler Agnostic: Native support for Slurm schedulers, Docker, SaladCloud nodes, and bare-metal lab workstations.\n- Fault-Tolerant Checkpointing: Built for preemptible, low-cost spot instances. RelayMD utilizes a robust `jobs/{job_id}/checkpoints/latest` architecture, ensuring long-running MD simulations can survive sudden node preemption without data loss.\n- Optimized for Binding Free Energy: Designed specifically to handle the complex state machines required for Free Energy Perturbation (FEP) and thermodynamic integration workflows.\n- Engine Integrations: Architecture supports leading open-source MD engines (OpenMM, GROMACS).\n\n## 🏗️ Architecture Overview\n\nRelayMD utilizes a central Orchestrator that manages job states, task queues, and persistent storage, distributing workloads to lightweight Worker nodes running on disparate hardware.\n\n## 🚀 Getting Started\n\nRelayMD is currently under active development. The easiest way to get started is by cloning the repository and setting up the orchestrator locally using our CLI tools.\n\n### Prerequisites\n\n- Python 3.10+\n- `uv` (recommended) or `pip`\n- Docker (optional, for containerized workflows)\n\n### Installation\n\nClone the repository:\n\n```bash\ngit clone https://github.com/ballaneypranav/RelayMD.git\ncd RelayMD\n```\n\nInstall dependencies:\n\nRelayMD uses uv for lightning-fast Python dependency management.\n\n```bash\nuv venv\nsource .venv/bin/activate\nuv pip install -e .\n```\n\n### Configuration\n\nCopy the example configuration file to set up your environment variables and secrets:\n\n```bash\ncp deploy/config.example.yaml config.yaml\n```\n\n### Running the Orchestrator\n\nYou can start the central orchestrator and the dashboard proxy using the built-in CLI command:\n\n```bash\nrelaymd-cli service up\n```\n\n(Alternatively, for a persistent local development environment, you can use the provided tmux utility: `./deploy/tmux/start-orchestrator.sh`)\n\n### Deploying Workers\n\nWorker nodes pull tasks from the Orchestrator and actually run the molecular dynamics simulations. Check the `deploy/` directory for specific guides on attaching workers from different environments:\n\n- HPC / Slurm Workloads\n- SaladCloud GPU Networks\n\n## 📖 Documentation\n\nFor a deeper dive into the technical internals, check out the `docs/` folder:\n\n- [Core Architecture](docs/architecture.md)\n- [Job Lifecycle](docs/job-lifecycle.md)\n- [Tech Stack \u0026 Development Guidelines](docs/tech-stack.md)\n- [Deployment Guide](docs/deployment.md)\n\n_RelayMD is actively developed to support computational chemistry research. Contributions, issues, and feature requests from the open-source science community are highly encouraged._","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fballaneypranav%2Frelaymd","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fballaneypranav%2Frelaymd","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fballaneypranav%2Frelaymd/lists"}