Metadata-Version: 2.4
Name: orca_auto
Version: 6.0.0
Summary: ORCA_auto core: durable ORCA queues and supervised execution
Author: Daehyup Sohn
License: MIT License
        
        Copyright (c) 2026 Daehyup Sohn
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
        
Project-URL: Homepage, https://github.com/dhsohn/orca_auto
Project-URL: Repository, https://github.com/dhsohn/orca_auto
Project-URL: Issues, https://github.com/dhsohn/orca_auto/issues
Project-URL: Documentation, https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/INSTALLATION.md
Project-URL: Changelog, https://github.com/dhsohn/orca_auto/blob/v6.0.0/CHANGELOG.md
Keywords: orca,dft,computational-chemistry,workflow-automation,cli
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.11
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: PyYAML>=6.0.1
Provides-Extra: workflows
Requires-Dist: orca_auto_workflows==6.0.0; extra == "workflows"
Provides-Extra: dev
Requires-Dist: build>=1.2.2; extra == "dev"
Requires-Dist: setuptools>=68.0; extra == "dev"
Requires-Dist: wheel>=0.45.1; extra == "dev"
Requires-Dist: import-linter>=2.12; extra == "dev"
Requires-Dist: mypy>=1.19.1; extra == "dev"
Requires-Dist: pytest>=9.0; extra == "dev"
Requires-Dist: pytest-cov>=7.0.0; extra == "dev"
Requires-Dist: ruff>=0.15.5; extra == "dev"
Requires-Dist: types-PyYAML>=6.0.12; extra == "dev"
Dynamic: license-file

<p align="center">
  <img src="https://raw.githubusercontent.com/dhsohn/orca_auto/v6.0.0/docs/images/banner.svg" alt="ORCA_auto — Submit durably. Execute reliably. Recover explicitly." width="680">
</p>

<p align="center">
  <a href="https://github.com/dhsohn/orca_auto/actions/workflows/ci.yml"><img src="https://github.com/dhsohn/orca_auto/actions/workflows/ci.yml/badge.svg" alt="CI"></a>
  <a href="https://github.com/dhsohn/orca_auto/releases/latest"><img src="https://img.shields.io/github/v/release/dhsohn/orca_auto" alt="Release"></a>
  <a href="https://www.python.org/"><img src="https://img.shields.io/badge/python-3.11%2B-blue.svg" alt="Python 3.11+"></a>
  <a href="https://github.com/dhsohn/orca_auto/blob/v6.0.0/LICENSE"><img src="https://img.shields.io/badge/License-MIT-blue.svg" alt="License: MIT"></a>
</p>

<p align="center"><b>English</b> · <a href="https://github.com/dhsohn/orca_auto/blob/v6.0.0/README.ko.md">한국어</a></p>

ORCA_auto is a **queue-first runner for ORCA** on Linux/WSL.
Submit calculations to a durable queue, follow their progress, and inspect
recorded results and recovery decisions. Input design and chemical judgment
stay with you.

## Features

- **Submit and close the terminal.** A successful submission saves the job to
  disk; a supervised worker handles execution.
- **See what happened.** Check queue status from the CLI and inspect saved
  calculation reports and failure reasons.
- **Recover with evidence.** Worker or host interruptions follow verified
  recovery paths. Failed ORCA calculations are not automatically retried.

## Get started

Python **3.11+**, Linux/WSL2, and a separately installed ORCA engine are
required. Supervised workers use `systemd`.

```bash
python -m pip install orca_auto==6.0.0
```

- **[Installation details](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/INSTALLATION.md)** — install Core from PyPI in a fresh environment.
- **[Set up workers and submit your first job](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/QUICKSTART.md)** — configure a
  source checkout, start services, and inspect the queue.

**Upgrading?** Keep running calculations on their current environment. Switch
only in an idle window; see the [upgrade guide](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/RELEASE.md#removing-ts-workflows-in-60).

## In the same chemistry ecosystem

[Chemvas](https://github.com/dhsohn/Chemvas) for chemical drawings,
**ORCA_auto** for calculation execution, and
[LLMdocx](https://github.com/dhsohn/LLMdocx) for research documents are
independent, local-first companion tools. Data handoffs require explicit
conversion—not an automatic end-to-end integration.
[How the tools connect →](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/RELATED_WORK.md#local-first-companion-tools)

## Documentation

[Command reference](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/REFERENCE.md) · [Runtime contracts](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/PUBLIC_CONTRACTS.md) ·
[Architecture](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/ARCHITECTURE.md) · [Services](https://github.com/dhsohn/orca_auto/blob/v6.0.0/systemd/README.md) ·
[Discord notifications](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/DISCORD_SETUP.md)

[Development](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/DEVELOPMENT.md) · [Validation](https://github.com/dhsohn/orca_auto/blob/v6.0.0/docs/VALIDATION.md) ·
[Roadmap](https://github.com/dhsohn/orca_auto/blob/v6.0.0/ROADMAP.md) · [Changelog](https://github.com/dhsohn/orca_auto/blob/v6.0.0/CHANGELOG.md)

[Citation](https://github.com/dhsohn/orca_auto/blob/v6.0.0/CITATION.cff) · [Contributing](https://github.com/dhsohn/orca_auto/blob/v6.0.0/CONTRIBUTING.md) ·
[Support](https://github.com/dhsohn/orca_auto/blob/v6.0.0/SUPPORT.md) · [Security](https://github.com/dhsohn/orca_auto/blob/v6.0.0/SECURITY.md)
