Feature #2961

Updated by Eric Irrgang about 1 year ago

Under different scenarios (see parent issue) during or after configuration, build, and installation, a Python package built from the GROMACS repo needs to know where to find GROMACS resources.

This issue does not yet enumerate all scenarios.

Client code (including the Python package, when build with Python packaging tools) _should_ use the same C++ standard library when processing public headers. It could be helpful to write a CMakeToolchain.txt file with the GROMACS installation so that a dependent CMake configuration can be launched with effective hints before find_package() is run.

Early implementations need to know where the @gmx@ wrapper binary is. We could configure a module at the same time GMXRC files are configured. If we want to run tests from the build tree before installation, though, we need an alternative. Another option would be to attach properties to a CMake target that are different for the build tree target or an imported target.

If there are any other data that need to be provided to libgromacs through the posix environment, like GMXDATA, then that also needs to be addressed.