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| author | Rocco Meli <rocco.meli@cscs.ch> | 2023-03-16 19:03:26 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-03-16 11:03:26 -0700 |
| commit | 08dc2d402059efe0def24c8e0eb54da581769c34 (patch) | |
| tree | b2da05532ab6134365d64fe6f56d94476f5dbe43 | |
| parent | 6af84c45741e168c9597eb44ef9571e93ed989ca (diff) | |
| download | spack-08dc2d402059efe0def24c8e0eb54da581769c34.tar.gz spack-08dc2d402059efe0def24c8e0eb54da581769c34.tar.bz2 spack-08dc2d402059efe0def24c8e0eb54da581769c34.tar.xz spack-08dc2d402059efe0def24c8e0eb54da581769c34.zip | |
add rdkit for gninavis and remove mpi (#36117)
| -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 |