SYZYGY

SYZYGY is a Python-native computational chemistry ecosystem.

It provides a common environment for working with existing computational chemistry software, scientific databases, and Python tools while preserving the user's freedom to design their own computational workflows.

Computational chemistry ecosystem for software, environments, installations, databases, projects, and HPC.

SYZYGY is a Python-based platform that brings together the software and infrastructure used in computational chemistry under a unified CLI and Python API.

It provides a common layer for discovering, managing, installing, and executing computational chemistry software across local environments and HPC systems.

What SYZYGY provides

• Environment — discover and inspect Conda, Python, virtual environments, Homebrew, Spack, Docker, Java, and system environments.
• Software — registry, detection, executable discovery, and execution for computational chemistry software.
• Installation — install, verify, remove, record, and reconcile software installations through Conda, pip, Homebrew, Spack, source, and binary providers.
• Databases — interfaces for RCSB PDB, ChEMBL, and PubChem.
• Projects — create and manage computational chemistry projects and configuration.
• HPC — clusters, connections, resources, environments, software, installation, execution, jobs, and scheduler integration.

Architecture

                         SYZYGY
                            │
        ┌───────────────────┼───────────────────┐
        │                   │                   │
   Environment          Software           Databases
        │                   │
        └───────────── Installation ───────────┘
                            │
                         Projects
                            │
                           HPC
                            │
             ┌──────────────┼──────────────┐
             │              │              │
        Environments   Software/Install  Execution
             │                             │
             └──────────── Schedulers ─────┘