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ORCA_auto is a queue-based runner for ORCA on Linux/WSL. It provides reliable background execution, queue scheduling, and structured result tracking for ORCA calculations and downstream tools.
Key Features
- Reliable background execution. Submissions are saved safely to disk and executed by systemd workers independently of the submitting terminal session.
- Structured status & inspection. Query job progress and system status via
orca_auto queue list --jsonandorca_auto service status --json. Terminalmachine.jsonrecords provide structured outcomes and artifact receipts for downstream tools and scripts. - Predictable recovery. Worker or host interruptions follow explicit, verified recovery paths without unwanted automatic retries of failed chemistry runs.
Get started
Python 3.11+, Linux/WSL2, and a separately installed ORCA engine are
required. Workers are managed with systemd.
python -m pip install orca_auto==7.0.0
- Installation details — install the standalone ORCA package.
- Set up workers and submit your first job — configure a source checkout, start services, and inspect the queue.
Upgrading? See the upgrade guide.
Chemistry ecosystem
- Chemvas for drawing chemical structures,
- ORCA_auto for calculation execution and queue management, and
- 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 →
Documentation
Command reference · Runtime contracts · Architecture · Services · Discord notifications
Development · Validation · Roadmap · Changelog
Citation · Contributing · Support · Security
1 maintainer
Release files for orca-auto 7.0.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| orca_auto-7.0.0.tar.gz | 379.4 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| orca_auto-7.0.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 859.0 kB
Release files / orca_auto-7.0.0.tar.gz
| Download URL | orca_auto-7.0.0.tar.gz |
|---|---|
| Size | 379.4 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Transparency logRelease files / orca_auto-7.0.0-py3-none-any.whl
| Download URL | orca_auto-7.0.0-py3-none-any.whl |
|---|---|
| Size | 479.5 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Sep 23, 2026.
Transparency log
