Skip to content

Commit bf3f5b0

Browse files
committed
Update CHANGELOG for the 2025.1.0 release.
1 parent 1050a69 commit bf3f5b0

1 file changed

Lines changed: 9 additions & 0 deletions

File tree

doc/source/changelog.rst

Lines changed: 9 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -9,6 +9,15 @@ company supporting open-source development of fostering academic/industrial coll
99
within the biomolecular simulation community. Our software is hosted via the `OpenBioSim`
1010
`GitHub <https://github.com/OpenBioSim/biosimspace>`__ organisation.
1111

12+
`2025.1.0 <https://github.com/openbiosim/biosimspace/compare/2024.4.1...2025.1.0>`_ - Jul 01 2025
13+
-------------------------------------------------------------------------------------------------
14+
15+
* Improved robustness of formal charge inference when reading molecules from PDB or SDF files (`#393 <https://github.com/OpenBioSim/biosimspace/pull/393>`__).
16+
* Make sure the system extracted from AMBER trajectory frames during free-energy perturbation simulations are in the original, unsquashed format (`#403 <https://github.com/OpenBioSim/biosimspace/pull/403>`__).
17+
* Add support for the ``ff19SB`` force field and OPC water (`#406 <https://github.com/OpenBioSim/biosimspace/pull/406>`__).
18+
* Allow creation of ``SOMD`` perturbation files without modification to ghost atom bonded terms (`#407 <https://github.com/OpenBioSim/biosimspace/pull/407>`__).
19+
* Support analysis of ``SOMD2`` energy trajectories with time varying lambda sampling (`#408 <https://github.com/OpenBioSim/biosimspace/pull/408>`__).
20+
1221
`2024.4.1 <https://github.com/openbiosim/biosimspace/compare/2024.4.0...2024.4.1>`_ - Feb 14 2025
1322
-------------------------------------------------------------------------------------------------
1423

0 commit comments

Comments
 (0)