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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.
python -m pip install orca_auto==6.0.0
- Installation details — install Core from PyPI in a fresh environment.
- Set up workers and submit your first job — 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.
In the same chemistry ecosystem
Chemvas for chemical drawings, ORCA_auto for calculation execution, and 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 →
Documentation
Command reference · Runtime contracts · Architecture · Services · Discord notifications
Development · Validation · Roadmap · Changelog
Citation · Contributing · Support · Security
1 maintainer
Release files for orca-auto 6.0.0
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-6.0.0.tar.gz | 400.8 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| orca_auto-6.0.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 904.3 kB
Release files / orca_auto-6.0.0.tar.gz
| Download URL | orca_auto-6.0.0.tar.gz |
|---|---|
| Size | 400.8 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-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
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Provenance
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Signed by GitHub Actions, verified by PyPI on Sep 13, 2026.
Transparency logRelease files / orca_auto-6.0.0-py3-none-any.whl
| Download URL | orca_auto-6.0.0-py3-none-any.whl |
|---|---|
| Size | 503.5 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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|
BLAKE2b-256 checksum How to use checksums |
fe082510be2a48845b1a37497e0aae1b635fdcbefab70ccc93fe889dd09e1cea
|
| Upload date | |
|
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 13, 2026.
Transparency log
