Metadata-Version: 2.5
Name: syzygy-chem
Version: 2026.1.0
Summary: A Python ecosystem for computational chemistry.
Author: Mitul Al Salin
License-File: LICENSE
Requires-Python: >=3.11
Requires-Dist: requests>=2.31
Description-Content-Type: text/markdown

# 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

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


