Update for GROMACS>2019 and Conda package#53
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Hello,
I am a developer for the MDDB-workflow, a tool to process MD simulations, that are later displayed on the MDposit platform along with several analyses.
Currently, I am working on implementing an analysis for membrane channels, for what I found that CHAP is the best option. However, to ensure the compatibility with all other tools, we relay on conda environments, for which the CHAP package, is currently constrained to
gromacs==2018.6, breaking the compatibility with many other MD tools. While updating this constrain is straightforward, I have realized that the CHAP code needs to be updated due to changes of the GROMACS API.This PR packages a set of build and compatibility updates and fixes for CHAP, with a focus on improving Conda-based builds and keeping compatibility with newer GROMACS APIs (I have been, at least, able to compile and pass the test with GROMACS 2026).
The only major issue has being some missing headers for random number generation that are not included even when using
-DGMX_INSTALL_LEGACY_API=ON, but these can being included as long as the legal notice is keep as I do here. If you check that, you can see these RNG are implementation taken fromBoostand theLLVM compiler, which is probably the reason why they cannot redistribute them.Let me know if you want me to change anything or if you are more comfortable with me just maintaining a fork of the repository, in which case, I would also create a different conda package so people do not get confused.