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Release 2026.2.0 - #482

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lohedges merged 46 commits into
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release_2026.2.0
Sep 14, 2026
Merged

Release 2026.2.0#482
lohedges merged 46 commits into
mainfrom
release_2026.2.0

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@lohedges lohedges commented Sep 14, 2026

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This is the PR for the 2026.1.0 release of Sire.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin main): [y]
  • I confirm that I have added a test for any new functionality in this pull request: [y]
  • I confirm that I have added documentation (e.g. a new tutorial page or detailed guide) for any new functionality in this pull request: [y]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y/n]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

lohedges added 30 commits June 29, 2026 11:55
@lohedges
Update version and CHANGELOG for 2026.2.0 development.
36962ef
@lohedges
Fix restraint pickling and sire.mm/mol circular import ordering.
97ad3fa
@lohedges
Merge pull request #454 from OpenBioSim/fix_453
5ed76a0
@lohedges
Add optional restricted-bending angle potential to Boresch restraints.
ebd0e09
@lohedges
Add sire.restraints.boresch_search() for automatic Boresch restraint …
7560b0b 
…search
@lohedges
Fix print formatting error.
7fce3e5
@lohedges
Add restraint_lever option to BoreschRestraints for staged RXRX turn-on.
d6cb589
@lohedges
Merge pull request #456 from OpenBioSim/feature_restricted_bending
f3b7c04
@lohedges
Fix NaN in restricted_bending Boresch restraint when angle term scale…
148e338 
…d off
@lohedges
Restraint search returns the least strained structure.
5307732
@lohedges
Fix anchor atom sorting issue in Boresch restraint.
a165d42
@lohedges
Allow a dynamics object to propagate several independent trajectories.
a9a0f94
@lohedges
Merge pull request #458 from OpenBioSim/feature_dynamics_cache
22f60f2
@lohedges
Add note on cuda-version pinning. [ci skip]
b01a46b
@lohedges
Reimplement lazy importing using importlib.
501104f
@lohedges
Merge pull request #459 from OpenBioSim/fix_biosimspace_545
19e4934
@lohedges
Fix lazy loading of submodules without __all__.
87e3b42
@lohedges
Document importlib.reload() limits for lazily-loaded modules.
bf18e37
@lohedges
Fix "double - Complex" subtraction operator. [closes #457]
f7f30dd
@lohedges
Fix dangling else in setAmberWater/setGromacsWater. [closes #462]
168c1ba
@lohedges
Merge pull request #461 from OpenBioSim/fix_457
2436b1b
@lohedges
Add determine_bond_orders kwarg to Sire-RDKit conversion function.
44b76ba
@lohedges
Merge pull request #465 from OpenBioSim/fix_464
35efd4a
@lohedges
Fix issues with multi-molecule REST2 selections.
9238a0b
@lohedges
Remove kwarg from generic .to() method.
2bd50fe
@lohedges
Use a set for REST2 atom indices to avoid quadratic membership tests.
0b8dd33
@lohedges
Add tests for additive and narrowing REST2 selection semantics.
cadbadc
@lohedges
Add missing <cstdlib> includes for std::getenv and std::exit.
6c09d79
@lohedges
Merge pull request #467 from OpenBioSim/fix_somd2_197
4c75e04
@lohedges
Fix REST2 mask sizing so virtual sites inherit their parent atom's flag.
0ad7abc
lohedges added 16 commits August 28, 2026 12:32
@lohedges
Put virtual sites on non-ghost parents in the non-ghost softcore group.
376e9a6
@lohedges
Merge pull request #470 from OpenBioSim/fix_469
d1aeaff
@lohedges
Fix typos and inconsistencies. [ci skip]
ae95d59
@lohedges
Clear the context energy cache after every dynamics block.
6689d89
@lohedges
Merge pull request #473 from OpenBioSim/fix_472
8c43d7d
@lohedges
Stop test_crash_report swallowing its own assertion failures. [ci skip]
90647b6
@lohedges
Fix data race in AmberParams::validateAndFix() that segfaulted OpenMM…
1d3960f 
… setup
@lohedges
Merge pull request #476 from OpenBioSim/fix_475
a51ecdd
@lohedges
Fix GROMACS CMAP units.
5c9bd4b
@lohedges
Merge pull request #479 from OpenBioSim/fix_478
ace6af0
@lohedges
Force crash in test_crash_report with an oversized timestep. [ci skip]
e85125f
@lohedges
Release GIL for duration of setLambda.
f58b038
@lohedges
Comment limitations of GIL release policy.
0da99f6
@lohedges
Merge pull request #481 from OpenBioSim/feature_scoped_gil_release
535fab1
@lohedges
Merge branch 'main' into release_2026.2.0
d7051f1
@lohedges
Update version.
de32ed6
@lohedges
lohedges merged commit f24750c into main Sep 14, 2026
4 of 5 checks passed
@lohedges
lohedges deleted the release_2026.2.0 branch September 14, 2026 13:17
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