PQSetup

Prepare, inspect, and package PQ simulation inputs in a local browser.

Structure, method, run conditions, and output follow one top-to-bottom workflow.

Start

python3 -m venv .venv
source .venv/bin/activate
python -m pip install MolarVerse-PQSetup
pqsetup

Python 3.11 or newer is required. The interface is included in the package.

Three steps

1. Import a structure, choose QM or MM, and add the required method files.

2. Set the ensemble, coupling, timestep, length, and optional equilibration.

3. Review the scientific plan and generated PQ inputs, then package the run.

The bundled water system is a short vacuum example. Replace its structure, model, cell, and run length before research use.

Manual

Task	Page
Install and create a first package	Getting started
Find a control in the interface	Build a run
Understand which checks ran	Validation
Check supported files, cells, and calculators	Compatibility
Inspect advanced PQ keywords	Advanced settings
Run or transfer a package	Run packages
Use PQSetup through SSH or VPN	Remote access
Resolve a blocked package or runtime problem	Troubleshooting

Note

PQSetup is pre-1.0. File and Python interfaces may change.