Add molviz 3D structure viewer
Summary
Adds molviz, a sibling package providing a 3D-accelerated viewer for molforge Structure objects, and tidies up the root package's long-stale PyScaffold metadata.
Changes
- New
molviz/project (ownpyproject.toml,src/,tests/): PyVista/VTK + PySide6 viewer rendering atoms (CPK color/radius), bonds, and unit cell wireframe, with click-to-pick atom inspection. Usable via amolviz <path>CLI ormolviz.view(structure)library call. - Root
README.rst/pyproject.toml: replaced unfilled PyScaffold placeholders (description, dead badge links, attribution note) with real content, added[project.urls], removed the unusedmatplotlibdependency. - Updated logo assets (
logo.png,logo_hq.png) and addedmolviz/logo*.png.
Testing
-
molviz: 19 tests passing under Xvfb (real X11 display; Qt'soffscreenQPA platform doesn't supportQOpenGLWidget, which VTK's picking needs). - Root
molforgesuite: 170 tests passing, unaffected. -
ruff checkclean on both packages. - Manual end-to-end check: loaded a real
.carsample through the CLI (format detection toStructureto rendered scene) under Xvfb.
Notes
-
molvizrequires its own virtualenv on Python <3.15 (VTK/PySide6 wheels don't yet support 3.15) — seemolviz/README.rstfor install order. -
molvizdepends onmolforgeas an editable local install; it isn't published to an index