Changeset 13e5be for debian


Ignore:
Timestamp:
Oct 22, 2025, 5:19:15 PM (11 days ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
stable
Parents:
91c409
git-author:
Frederik Heber <frederik.heber@…> (10/22/25 17:10:11)
git-committer:
Frederik Heber <frederik.heber@…> (10/22/25 17:19:15)
Message:

Set version to 1.7.0.

  • MoleCuilder library is now 19:0:0.
  • Codename "Seven Years" (because seven years passed since the last release).
  • Added to debian/changelog.
  • Adapted k8s and docker files.
File:
1 edited

Legend:

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  • debian/changelog

    r91c409 r13e5be  
     1molecuilder (1.7.0-1) UNRELEASED; urgency=low
     2
     3  Major
     4  * saturate (fixes to polyhedra and scaling) and bondify (new)
     5  * potentials are first class citizens
     6  * proper path from molecule, to automated fragmentation, computation, homologies and finally potential training (and visualizing in the UI).
     7  * convenience changes in the UI: bigger icons, context menu in gl view, potential tab with plotting
     8  * enhancements to python scripting: numpy compatibility, wait returns status, python3
     9  * works inside jupyter notebooks.
     10  * can be deployed to k8s for large-scale computations.
     11  * graph6 strings, evaluating stability and chemical space evaluation
     12  * more selection actions
     13
     14  Minor
     15  * switch to simpler kubernetes-aimed worker-server setup (health probes, workers don't register but accessed through load balancer)
     16  * potential list shown in UI, new actions to add and remove, also potential curves are plotted in UI
     17  * general fixes to potential setup to make them work as compound potentials
     18  * undomark action
     19  * Undo is again without dialog, undo mark is an extra action now.
     20  * context menu (right-click) in gl view to manipulate atoms directly
     21  * docker file contained in repo
     22  * bondify has undo/redo
     23  * switched all python to python3
     24  * graph6 fixes and writing strings
     25  * generatePotentialAction generates all combinations
     26  * full numpy getter and setter to atom position, velocities, and forces.
     27  * saturate action allows for just using outer shell (unocc and occ orbitals, only unocc used for adding hydrogens)
     28  * stretch bond falls back to tabled distances for element pairs on zero length
     29  * select atom's bond neighbors
     30  * select atoms randomly
     31  * calculate pair correlation between element and selected atoms.
     32
     33  Fixes
     34  * corrected units and computation in SaveEnergies, renamed from SaveTemperatures
     35  * InputAction will also save that file on exit
     36
     37 -- Frederik Heber <heber@molecuilder.com>  Wed, 22 Oct 2025 19:13:00 +0100
     38
    139molecuilder (1.6.1-1) UNRELEASED; urgency=low
    240
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