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Updates for the 2023.0.2 release.
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lohedges committed Dec 19, 2022
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35 changes: 21 additions & 14 deletions CHANGELOG
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devel branch:

[2023.0.1] Improve handling of HETATM and TER records in PDB files. Fix
SOMD selection issues following update to the 2023 API. Fix
writing of steps to SOMD simfile.dat (@fjclark). Throw
exception when CHAMBER format AMBER topology files are detected.
Expose toVector() method for the velocity property. Match
against inverted dihedral records of for A-B-C-A when building
GROMACS topologies. Fixed calling of static Py++ functions.
Build against conda-forge AmberTools and GROMACS packages as
host requirements, allowing users to create BioSimSpace
environments with or without these dependencies installed.
Insure CI is run against correct repository URL for forks.
Added the ability to search on whether or not a property exists.
Make sure searches are returned in MolIdx order. Ensure Sire
is built against packages with the "dev" label.
[2023.0.2] December 2023: Fix multiple distance restraint bug in SOMD
(@fjclark). Add support for PME FEP with SOMD and fix
associated bugs (@halx, @jmichel80). Fix CI issues so that
PRs use the correct URL when triggered by external forks.
Exclude dummy atoms when repartitioning hydrogen masses.
Deprecate py37.

[2023.0.1] November 2023: Improve handling of HETATM and TER records in
PDB files. Fix SOMD selection issues following update to the
2023 API. Fix writing of steps to SOMD simfile.dat (@fjclark).
Throw exception when CHAMBER format AMBER topology files are
detected. Expose toVector() method for the velocity property.
Match against inverted dihedral records of for A-B-C-A when
building GROMACS topologies. Fixed calling of static Py++
functions. Build against conda-forge AmberTools and GROMACS
packages as host requirements, allowing users to create
BioSimSpace environments with or without these dependencies
installed. Added the ability to search on whether or not a
property exists. Make sure searches are returned in MolIdx
order. Ensure Sire is built against packages with the "dev"
label.

[2023.0.0] July 2023 - Updated Sire's API to a more pythonic style.
Module names are in lower case, e.g. `import Sire` becomes
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2 changes: 1 addition & 1 deletion version.txt
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2023.0.1
2023.0.2

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