diff --git a/CHANGELOG b/CHANGELOG index 6f812b32f..a4fd02eac 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -3,6 +3,21 @@ SIRE changelog 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. + [2023.0.0] July 2023 - Updated Sire's API to a more pythonic style. Module names are in lower case, e.g. `import Sire` becomes `import sire`, or `import sire as sr`. Functions are in diff --git a/requirements_bss.txt b/requirements_bss.txt index ef69b10c6..0c584dad7 100644 --- a/requirements_bss.txt +++ b/requirements_bss.txt @@ -12,6 +12,7 @@ gromacs ; sys.platform != "win32" # The following are actual BioSimSpace run-time requirements. Please update # this list as new requirements are added. +alchemlyb ; python_version >= '3.8' configargparse kcombu_bss ipywidgets<8 diff --git a/version.txt b/version.txt index 97dbabeb3..c6146d80e 100644 --- a/version.txt +++ b/version.txt @@ -1 +1 @@ -2023.0.0 +2023.0.1