Metadata-Version: 2.4
Name: orca_auto
Version: 8.0.1
Summary: ORCA_auto: 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
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        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/v8.0.1/docs/INSTALLATION.md
Project-URL: Changelog, https://github.com/dhsohn/orca_auto/blob/v8.0.1/CHANGELOG.md
Keywords: orca,dft,computational-chemistry,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: 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: jsonschema<5,>=4.23; 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/v8.0.1/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/v8.0.1/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/v8.0.1/README.ko.md">한국어</a></p>

ORCA_auto is a **queue-based runner for ORCA** on Linux/WSL.
It provides background execution, queue scheduling, and structured result tracking for ORCA calculations and downstream tools.

## Key Features

- **Background execution.** Submissions are committed to disk and run under systemd workers independently of the submitting terminal session.
- **Structured status & inspection.** Query job progress and system status via `orca_auto queue list --json` and `orca_auto service status --json`. Terminal `machine.json` records provide structured outcomes and artifact receipts for downstream tools and scripts.
- **Explicit recovery.** Worker or host interruptions follow explicit, verified recovery paths without automatic retries of failed chemistry runs.

## Getting started

Python **3.11+**, Linux/WSL2, and a separately installed ORCA engine are
required. Workers are managed with `systemd`.

```bash
python -m pip install orca_auto==8.0.1
```

- **[Installation details](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/INSTALLATION.md)** — install the standalone ORCA package.
- **[Quickstart guide](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/QUICKSTART.md)** — configure settings, start background services, and submit your first calculation.

For upgrades from 7.x, see the [upgrade guide](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/RELEASE.md#upgrading-to-80).
For 6.x or earlier, complete the [7.0 migration](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/RELEASE.md#upgrading-to-70) first, then follow the 8.0 upgrade guide.

## Chemistry ecosystem

- [Chemvas](https://github.com/dhsohn/Chemvas) for drawing chemical structures,
- **ORCA_auto** for calculation execution and queue management, and
- [LLMdocx](https://github.com/dhsohn/LLMdocx) for drafting research documents.

These are independent, local-first companion tools that connect through standard formats (`machine.json`, results bundles, and input files).
[How the tools connect →](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/RELATED_WORK.md#local-first-companion-tools)

## Documentation

[Command reference](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/REFERENCE.md) · [Public contracts](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/PUBLIC_CONTRACTS.md) ·
[Architecture](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/ARCHITECTURE.md) · [systemd services](https://github.com/dhsohn/orca_auto/blob/v8.0.1/systemd/README.md) ·
[Discord notifications](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/DISCORD_SETUP.md)

[Development guide](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/DEVELOPMENT.md) · [Validation](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/VALIDATION.md) ·
[Roadmap](https://github.com/dhsohn/orca_auto/blob/v8.0.1/ROADMAP.md) · [Changelog](https://github.com/dhsohn/orca_auto/blob/v8.0.1/CHANGELOG.md)

[Citation](https://github.com/dhsohn/orca_auto/blob/v8.0.1/CITATION.cff) · [Contributing](https://github.com/dhsohn/orca_auto/blob/v8.0.1/CONTRIBUTING.md) ·
[Support](https://github.com/dhsohn/orca_auto/blob/v8.0.1/SUPPORT.md) · [Security](https://github.com/dhsohn/orca_auto/blob/v8.0.1/SECURITY.md) · [Code of Conduct](https://github.com/dhsohn/orca_auto/blob/v8.0.1/CODE_OF_CONDUCT.md)

## How this was built

I'm a chemist, not a programmer. AI coding agents write the code in this repository.
I decide what ORCA_auto should do, keep its public behavior written down in the
[public contracts](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/PUBLIC_CONTRACTS.md),
and set the checks a change must pass before it merges.

I don't review the code line by line, so a change is accepted on evidence, not on an
agent's report that it works:

- `make check` runs lint, formatting, type checks, import-boundary checks, a bilingual
  documentation check and the full test suite with coverage. CI runs the same gate and
  validates emitted `machine.json` files against the shared
  [machine-contracts](https://github.com/dhsohn/machine-contracts) validator.
- A change to public behavior updates the contract document in the same change.
- A change to how ORCA_auto runs the engine also needs a bounded run with the real
  ORCA engine, judged by the calculation's own evidence such as termination, geometry
  convergence or frequencies ([validation](https://github.com/dhsohn/orca_auto/blob/v8.0.1/docs/VALIDATION.md)).
- High-impact changes, such as recovery, queue state and result correctness, get an
  independent adversarial review from a separate agent.
