Skip to content

Release 2026.2.0 - #553

Merged
lohedges merged 33 commits into
mainfrom
release_2026.2.0
Sep 15, 2026
Merged

Release 2026.2.0#553
lohedges merged 33 commits into
mainfrom
release_2026.2.0

Conversation

@lohedges

@lohedges lohedges commented Sep 15, 2026

Copy link
Copy Markdown
Contributor

This is the PR for the 2026.2.0 release of BioSimSpace.

  • I confirm that I have merged the latest version of main into this branch before issuing this pull request (e.g. by running git pull origin main): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

lohedges added 30 commits June 29, 2026 15:39
@lohedges
Update Sire development pin.
7d02f70
@lohedges
Add note regarding PyMBAR JAX issues.
c7b1d50
@lohedges
Add script to autogenerate roadmap page for website. [ci skip]
8b86bac
@lohedges
Merge pull request #532 from OpenBioSim/feature_roadmap
64f6200
@lohedges
Use pip_check: false to avoid NumPy pin errors with AmberTools.
abbfb7b
@lohedges
Merge pull request #537 from OpenBioSim/fix_536 [ci skip]
cd6b45f
@lohedges
Apply translation to correct object. [closes #539]
98fe610
@lohedges
Merge pull request #540 from OpenBioSim/fix_539
bb4cc53
@lohedges
Use two-atom in_ring so unrelated rings don't flag a ring break.
b8760dd
@lohedges
Add mcs_kwargs to allow the user to configure the RDKit MCS.
646fbef
@lohedges
Add unit tests for mcs_kwargs and updated ring-break check.
ab5eb3b
@lohedges
Merge pull request #542 from OpenBioSim/fix_ring_break_merge
73342c7
@lohedges
Warn when a mapping stops short at a pairable attachment point.
b049629
@lohedges
Harden the mapping diagnostic against crashes and custom properties.
8279dd5
@lohedges
Check the mapping before pruning, not after.
30895c1
@lohedges
Add negative, unit and branch coverage for the mapping check.
0dc6b77
@lohedges
Only check the mapping where the advice can be acted on.
63c5704
@lohedges
Restore the viewMapping check and tidy the private parameter.
ea14be8
@lohedges
Note that the subset test is sensitive to equivalent relabellings.
155728e
@lohedges
Take the mapping check flag off the public matchAtoms signature.
934131b
@lohedges
Merge pull request #544 from OpenBioSim/feature_mapping_diagnostic
dcff2b0
@lohedges
Use native lazy import implementation.
4aaeefc
@lohedges
Merge pull request #546 from OpenBioSim/fix_545
9f13077
@lohedges
Match tar files by extension. [closes #547]
6b494d3
@lohedges
Merge pull request #548 from OpenBioSim/fix_547
5bbdacd
@lohedges
Add determine_bond_orders kwarg to RDKit conversion function.
01ef812
@lohedges
Merge pull request #550 from OpenBioSim/fix_sire_464
f800072
@lohedges
Fix typos and inconsistencies. [ci skip]
6c8d5ff
@lohedges
Add functionality for parsing CMAP energy records.
6d008b1
@lohedges
Merge pull request #552 from OpenBioSim/feature_cmap_energy_parsing
7c5d81f
@lohedges lohedges added the enhancement New feature or request label Sep 15, 2026
@lohedges
lohedges deployed to biosimspace-build September 15, 2026 08:21 — with GitHub Actions Active
@lohedges
lohedges deployed to biosimspace-build September 15, 2026 08:21 — with GitHub Actions Active
@lohedges
lohedges deployed to biosimspace-build September 15, 2026 08:21 — with GitHub Actions Active
@lohedges
lohedges deployed to biosimspace-build September 15, 2026 08:21 — with GitHub Actions Active
@lohedges
lohedges deployed to biosimspace-build September 15, 2026 08:21 — with GitHub Actions Active
@lohedges
lohedges merged commit 3f4095e into main Sep 15, 2026
5 checks passed
@lohedges
lohedges deleted the release_2026.2.0 branch September 15, 2026 09:01
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

enhancement New feature or request

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

1 participant

@lohedges