Roadmap#

This page summarises the major themes planned for upcoming releases. GitHub milestones are the source of truth for issue-level scope and progress.

Next Release#

v2.0 brings together the substantial improvements completed since v1.11:

  • Faster, more memory-conscious GTO and MO tabulation through matrix multiplication, bounded work, primitive-exponential reuse, and direct solid-harmonic evaluation in Cartesian coordinates.

  • Responsive and safer background grid and orbital computation, with stronger lifecycle and concurrency coverage.

  • Clearer public APIs and more focused plotter implementation boundaries.

  • A lightweight core installation and fewer required runtime dependencies.

  • uv-based packaging and development workflows, dedicated ASV benchmarks, expanded performance and peak-memory coverage, and Python 3.14 support.

  • Recent parser, configuration, plotting, documentation, and CI fixes.

The remaining release work is tracked in issue #118.

Future#

v3.0 is planned to add reading and tabulation of Molden files that contain Cartesian Gaussian basis functions. This work is tracked in issue #117.

This is separate from v2.0’s solid-harmonic performance work: evaluating the currently supported spherical basis on Cartesian coordinates does not add support for Cartesian-basis coefficient layouts in Molden files.

Shipped#

  • v1.11 – Public format-specific tabulator exporters, lazy plotter imports, and hardened spherical-coordinate conversion.

  • v1.10 – Background orbital tabulation for a more responsive plotter, broader plotter regression coverage, and tabulation improvements.

  • v1.9 – CLI version and logging controls, coloured progress messages, and automated release workflows.

  • v1.8 – Image export (PNG, JPEG, SVG, PDF), enhanced GUI export dialogs, improved export workflows.

  • v1.1 – Volumetric export to VTK/Gaussian cube, expanded documentation, CLI option reference.

  • v1.0 – Configuration system overhaul, revised docs, PyVista plotter improvements.

  • v0.3 – CLI for interactive viewing of Molden files and bundled examples.

  • v0.2 – PyVista-based 3D plotter with Tkinter controls.

  • v0.1 – Initial parser and Python API.

How to Influence the Roadmap#

  • Review the GitHub milestones and open an issue describing your workflow.

  • Vote on existing issues so we can prioritise the most impactful requests.

  • Contribute prototype implementations or documentation to accelerate features.