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1 | 1 | Changelog |
2 | 2 | ========= |
3 | 3 |
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| 4 | +`2022.2.0 <https://github.com/michellab/BioSimSpace/compare/2022.1.0...2022.1.0>`_ - Mar 24 2022 |
| 5 | +------------------------------------------------------------------------------------------------ |
| 6 | + |
| 7 | +* Use fast C++ wrappers for updating coordinates and velocities during SOMD simulations. |
| 8 | +* Fix import issues caused by change in module layout for conda-forge OpenMM package. |
| 9 | +* Don't check for structural ions when parameterising with GAFF/GAFF2. |
| 10 | +* Fix errors in funnel correction calculation. |
| 11 | +* Switch to using conda-forge lomap2 package, removing need to vendor lomap code. |
| 12 | +* Use py3Dmol to visualise maximum common substructure mappings. |
| 13 | +* Rename ``.magnitude()`` method on ``BioSimSpace.Type`` objects to ``.value()`` to avoid confusion. |
| 14 | +* Handle trjconv frame extraction failures within ``BioSimSpace.Process.Gromacs.getSystem()``. |
| 15 | +* Catch and handle possible GSL error during singular valued decomposition routine used for molecular alignment. |
| 16 | + |
4 | 17 | `2022.1.0 <https://github.com/michellab/BioSimSpace/compare/2020.1.0...2022.1.0>`_ - Jan 26 2022 |
5 | 18 | ------------------------------------------------------------------------------------------------ |
6 | 19 |
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@@ -68,8 +81,8 @@ Changelog |
68 | 81 | * Fixed conda NetCDF issue on macOS. Yay for managing `python environments <https://xkcd.com/1987>`_\ ! |
69 | 82 | * Install conda `ambertools <https://anaconda.org/AmberMD/ambertools>`_ during `setup <python/setup.py>`_. |
70 | 83 | * Search for bundled version of ``sander`` when running `AMBER <http://ambermd.org>`_ simulation processes. |
71 | | -* Pass executable found by `BioSimSpace.MD <python/BioSimSpace/MD>`_ to `BioSimSpace.Process <python/BioSimSpace/Process>`_ constructor. |
72 | | -* Fixed error in RMSD calculation within `BioSimSpace.Trajectory <python/BioSimSpace/Trajectory>`_ class. |
| 84 | +* Pass executable found by ``BioSimSpace.MD`` to ``BioSimSpace.Process`` constructor. |
| 85 | +* Fixed error in RMSD calculation within ``BioSimSpace.Trajectory`` class. |
73 | 86 | * Improved example scripts and notebooks. |
74 | 87 |
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75 | 88 | 2018.1.0 - May 01 2018 |
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