latest_2026_09_15_fd88d7b

AGENTS.md

2026.1.1

• Support for, and include teaching version of, Molpro 2026.1
• Completely redesigned molecule viewer with improved VTK-based graphics, including orbital contours and animated vibrational modes
• Support for working with multiple run directories containing the project's history
• Improved robustness, reliability and responsiveness in launching and monitoring local and remote jobs
• Multiple bug fixes

2025.4.4

What's Changed

• Remove strange obsolete logic. by @pjknowles in #339
• Implement opening files and converting them to projects by @pjknowles in #340
• open-files by @pjknowles in #341
• Fix regression in finding local copy of Molpro on Windows
• Adopt optional yaml configuration of backends

Full Changelog: 2025.4.3...2025.4.4

2025.4.3

What's Changed

• Repair broken charge and spin selectors by @pjknowles in #335
• Restore warning that local molpro cannot be found by @pjknowles in #336
• Repair broken bundled molpro on linux/x86_64

Full Changelog: 2025.4.2...2025.4.3

2025.4.2

What's Changed

• heavy elements by @pjknowles in #328
• Remove geometry parsing for mixed core correlation support, as it's not necessary. If the user has chosen 'mixed', they must have a reason for doing so. by @pjknowles in #329
• licence prompt by @pjknowles in #330

Full Changelog: 2025.4.1...2025.4.2

2025.4.1

What's Changed

• Fix regression in thresh/print buttons by @pjknowles in #297
• Use official pubchempy now that it uses certificates by @pjknowles in #299
• Include zero-frequency normal coordinates in the vibrations model, so that the indexing in jmol selection of vibrations works correctly for imaginary-frequency modes. by @pjknowles in #301
• molpro_input now in pymolpro by @pjknowles in #302
• molpro input by @pjknowles in #303
• molpro input by @pjknowles in #305
• fix deployment syntax by @pjknowles in #306
• Code polish, OptionsDialog.py by @pjknowles in #307
• Code polish, BasisSelector.py by @pjknowles in #308
• Code polish, help.py by @pjknowles in #309
• Because of changes in pymolpro, pysjef.recent_project was not exposed. Now it's used directly. by @pjknowles in #311
• fixbuild by @pjknowles in #312
• condone failures in StatusBar.refresh() by @pjknowles in #314
• fix 313 by @pjknowles in #315
• fix 298 by @pjknowles in #317
• Don't try to display initial geometry if there isn't one. by @pjknowles in #322
• Update conda requirements so they are less specific and hopeful longer-lasting by @pjknowles in #324
• Implement basis menu restrictions for mixed core by @pjknowles in #325

Full Changelog: 2025.2.0...2025.4.1

2025.2.0

What's Changed

• Adopt Molpro 2025.2.0 by @pjknowles in #294
• molpro 2025.2 by @pjknowles in #295

Full Changelog: 1.4.4...2025.2.0

1.4.4

What's Changed

• interact by @pjknowles in #287
• Procedure-based implementation of input generation by @pjknowles in #288
• proc by @pjknowles in #289
• Make tabbed widgets draggable to new window or another position in the tab bar by @pjknowles in #290
• Support Molpro 2025.2, in particular condoning orbital dumps with no energies or occupation numbers or moments by @pjknowles in #293

Full Changelog: 1.4.3...1.4.4

1.4.3

What's Changed

• xml orbitals implicit by @pjknowles in #286

Full Changelog: 1.4.2...1.4.3

1.4.2

What's Changed

• Adopt latest molpro, where expression of orbitals always happens by @pjknowles in #285

Full Changelog: 1.4.1...1.4.2