diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/gnina/package.py | 6 |
1 files changed, 4 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/gnina/package.py b/var/spack/repos/builtin/packages/gnina/package.py index 6f6b09aefc..2a647c09cd 100644 --- a/var/spack/repos/builtin/packages/gnina/package.py +++ b/var/spack/repos/builtin/packages/gnina/package.py @@ -48,13 +48,13 @@ class Gnina(CMakePackage, CudaPackage): depends_on(_boost) depends_on("glog") depends_on("protobuf") - depends_on("hdf5+cxx+hl") + depends_on("hdf5+cxx+hl~mpi") depends_on("openblas~fortran") depends_on("libmolgrid") depends_on("openbabel@3:~gui~cairo~maeparser~coordgen") - # depends_on("rdkit") + depends_on("rdkit") depends_on("python", type="build") depends_on("py-numpy", type="build") @@ -65,5 +65,7 @@ class Gnina(CMakePackage, CudaPackage): def cmake_args(self): args = [ "-DBLAS=Open", # Use OpenBLAS instead of Atlas' BLAS + f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include}/rdkit", ] + return args |