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 | |
|---|---|---|---|
| molarverse_pqsetup-0.2.5.tar.gz | 583.5 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| molarverse_pqsetup-0.2.5-py3-none-any.whl | Python 3 | none | any | Details |
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 |
|
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 |
|---|---|
| Size | 185.9 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
2752e96b8eaded422b2e6c733455348d8e78d42205e620f0772b1e08eac01873
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BLAKE2b-256 checksum How to use checksums |
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| 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 Oct 6, 2026.
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