PQSetup
Prepare and inspect portable input packages for PQ in your browser.
Start
Python 3.11+; PQSetup targets the stable PQ v0.7.0 input format.
python3 -m venv .venv
source .venv/bin/activate
python -m pip install MolarVerse-PQSetup
pqsetup
| Step | Use |
|---|---|
| Structure and method | Import a structure; choose QM or MM and its required files |
| Run plan | Set ensemble, coupling, timestep and sampling length |
| Review and package | Inspect Review and Inputs, then Package |
The bundled water system is a vacuum demonstration. Check the physical model, cell and sampling before research use; input validation does not establish convergence.
Visual guide · Settings · Validation · Run the package · Cluster / home VPN
1 maintainer
Metadata
1 maintainer
Release files for MolarVerse-PQSetup 0.2.5
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| molarverse_pqsetup-0.2.5.tar.gz | 583.5 kB | With provenance | Details for molarverse_pqsetup-0.2.5.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| molarverse_pqsetup-0.2.5-py3-none-any.whl | Python 3 | none | any | Details for molarverse_pqsetup-0.2.5-py3-none-any.whl |
Total release size: 769.4 kB
Release files / molarverse_pqsetup-0.2.5.tar.gz
| Download URL | molarverse_pqsetup-0.2.5.tar.gz |
|---|---|
| Size | 583.5 kB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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Transparency logRelease files / molarverse_pqsetup-0.2.5-py3-none-any.whl
| Download URL | molarverse_pqsetup-0.2.5-py3-none-any.whl |
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| Size | 185.9 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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Yes |
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twine/7.0.0 CPython/3.13.14
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Signed by GitHub Actions, verified by PyPI on Oct 6, 2026.
Transparency logSecurity for MolarVerse-PQSetup 0.2.5
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Attestation for molarverse_pqsetup-0.2.5.tar.gz
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 Oct 6, 2026.
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