Unverified Commit d2797c47 authored by natsukium's avatar natsukium
Browse files

python311Packages.openmm: fix installPhase 

There was a change in the wrapper installation process in the 8.1.0.
This caused metadata to not be placed in the proper location, and
downstream packages like pdbfixer could not find openmm at build time.
This change replaces the deprecated `setup.py build/install` with modern
modules, `build` and `installer` and fixes the above issue.
parent a2ab4d5a

pkgs/development/libraries/science/chemistry/openmm/default.nix

+6 −3
Original line number Diff line number Diff line
@@ -42,6 +42,10 @@ stdenv.mkDerivation rec { 
    swig

    doxygen

    python3Packages.python

  ] ++ lib.optionals enablePython [

    python3Packages.build

    python3Packages.installer

    python3Packages.wheel

  ] ++ lib.optional enableCuda addOpenGLRunpath;



  buildInputs = [ fftwSinglePrec ]
@@ -84,9 +88,8 @@ stdenv.mkDerivation rec { 
      export OPENMM_LIB_PATH=$out/lib

      export OPENMM_INCLUDE_PATH=$out/include

      cd python

      ${python3Packages.python.pythonOnBuildForHost.interpreter} setup.py build

      ${python3Packages.python.pythonOnBuildForHost.interpreter} setup.py install --prefix=$out

      mv $out/lib/python*/site-packages/OpenMM*.egg/{openmm,simtk} $out/lib/python*/site-packages/.

      ${python3Packages.python.pythonOnBuildForHost.interpreter} -m build --no-isolation --outdir dist/ --wheel

      ${python3Packages.python.pythonOnBuildForHost.interpreter} -m installer --prefix $out dist/*.whl

    '';



  postFixup = ''