Python module gets installed in wrong site-package directory

[awvwgk]

When configuring with -DPython_EXECUTABLE using python 3.11, the installation picks up the version number correctly

--   Found PythonInterp: $PREFIX/bin/python3 (found suitable version "3.11.15", minimum required is "3.8")
--   Found PythonLibs: $PREFIX/lib/libpython3.11.so
--   Performing Test HAS_FLTO_AUTO
--   Performing Test HAS_FLTO_AUTO - Success
--   Found pybind11: $PREFIX/include (found version "3.0.2")
-- pybind11 installation found
-- Could NOT find Python3 (missing: Python3_INCLUDE_DIRS Python3_LIBRARIES Development Development.Module Development.Embed) (found version "3.12.13")
-- Found Python: $PREFIX/bin/python (found version "3.11.15") found components: Interpreter Development Development.Module Development.Embed

However, later in the installation the extension module is installed for python 3.12

+ cmake --install _build
-- Install configuration: "Release"
-- Installing: $PREFIX/lib/python3.12/site-packages/parallelzone.so

[ryanmrichard]

@awvwgk Before you get too far through our stack, it may be good to touch base on what you're hoping to do. In short, our software stack is in very bad shape. Making matters worse, we're operating on a skeleton crew, i.e., I don't expect the situation to improve much until we get additional developer help. So, as much as it pains me to say this, depending on your end goal, you may be better off using a different electronic structure package.

[awvwgk]

I am looking for a GPU enabled coupled cluster package. I started looking at ExaChem, which brought me to building TAMM, then looking at a couple of other things from the NWChemEx stack trying to figure out where to start.

To me it is not really clear what is expected to be the main entry point for running coupled cluster with this stack and which package to start with.

[ryanmrichard]

Gotcha. Long story short, NWChemEx does not have a GPU-enabled coupled cluster code. ExaChem did (does?), but I'm not really sure of the current status. @ajaypanyala would be the person to ask there.

If you haven't already, I'd recommend looking into MPQC4. It's the primary development platform for @evaleev who is still incredibly active in coupled cluster and HPC (including GPUs) research, i.e., I suspect he may have what you're looking for.

Other than that, I know Psi4 has some GPU support for coupled cluster (though it may only be for frozen natural orbital variants). GAMESS was adding it at one point, but I don't know if it ever got finished.

Hope that helps.