We have just released the first 2023 release candidate (2023-rc1), see the announcement here:
Thank you all who helped to test and fix issues during the beta cycle!
The remaining issues and pending merge requests targeted for the final 2023 release can be found under the 2023 milestone:
Help to address the remaining issues as well as to further test the code would be greatly appreciated!
The gmxapi Python package 0.4.0rc1 is bundled in the
python_packaging directory, and is also now available as a pre-release when you use the
--pre option to
pip. See gmxapi · PyPI and https://manual.gromacs.org/2023-rc1/gmxapi/userguide/install.html#install-the-latest-version-of-gmxapi
The most noticeable changes for 0.4 are related to compatibility and build system support. gmxapi now fully supports MPI-enabled gromacs installations, and attempts to fairly distribute resources to ensemble simulations. See https://manual.gromacs.org/2023-rc1/gmxapi/userguide/usage.html#notes-on-parallelism-and-mpi for more information.
mpi4py is now a required Python package for building and running gmxapi as an aid to compatibility and error checking in resource assignment.