PQViewer
PQViewer opens molecular structures and trajectories from PQ in a local browser, with optional ASE format support. It provides indexed playback, centred periodic cells, measurements, and reproducible figure export.
Documentation · Web demo · Jupyter example
PQViewer is in public beta. File and Python interfaces may change before 1.0.
Install
PQViewer requires Python 3.12 or newer.
The distribution is named molarverse-pqviewer; the application, import
package, and command remain PQViewer, pqviewer, and pqviewer.
python -m pip install molarverse-pqviewer
pqviewer
Node.js is not required. Optional ASE format support is installed with
python -m pip install 'molarverse-pqviewer[ase]'.
The CLI also accepts PQ inputs, run directories, ASE sources, and frame slices. See Getting started for examples.
Viewer
- 3Dmol.js atoms, bonds, protein cartoons, surfaces, cells, and selections
- centred orthorhombic and triclinic cells, wrapping, and molecule reconstruction
- atom and cell editing with EXTXYZ download
- trajectory playback, measurements, analysis, forces, and collision indicators
- independent PNG and TIFF figure rendering with reusable recipes
Search atoms, settings, and commands with the central Search field,
Cmd/Ctrl+K, or /.
Jupyter
python -m pip install 'molarverse-pqviewer[jupyter,ase]'
from pqviewer import view
viewer = view("trajectory.xyz", height=620)
viewer
The notebook cell embeds the local viewer. Call viewer.close() when finished.
See the Jupyter guide for
files, ASE objects, companion data, and remote kernels.
Project
Contributing · Citation · Security · Changelog · License · Third-party notices
PQViewer binds to 127.0.0.1 by default and does not provide authentication.
Do not expose the local server to an untrusted network.
1 maintainer
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