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add rdkit for gninavis and remove mpi (#36117)

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Rocco Meli 2023-03-16 19:03:26 +01:00 committed by GitHub
parent 6af84c4574
commit 08dc2d4020
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1 changed files with 4 additions and 2 deletions
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var/spack/repos/builtin/packages/gnina/package.py
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@ -48,13 +48,13 @@ class Gnina(CMakePackage, CudaPackage):
depends_on(_boost) depends_on(_boost)
depends_on("glog") depends_on("glog")
depends_on("protobuf") depends_on("protobuf")
depends_on("hdf5+cxx+hl") depends_on("hdf5+cxx+hl~mpi")
depends_on("openblas~fortran") depends_on("openblas~fortran")
depends_on("libmolgrid") depends_on("libmolgrid")
depends_on("openbabel@3:~gui~cairo~maeparser~coordgen") depends_on("openbabel@3:~gui~cairo~maeparser~coordgen")
# depends_on("rdkit") depends_on("rdkit")
depends_on("python", type="build") depends_on("python", type="build")
depends_on("py-numpy", type="build") depends_on("py-numpy", type="build")
@ -65,5 +65,7 @@ class Gnina(CMakePackage, CudaPackage):
def cmake_args(self): def cmake_args(self):
args = [ args = [
"-DBLAS=Open", # Use OpenBLAS instead of Atlas' BLAS "-DBLAS=Open", # Use OpenBLAS instead of Atlas' BLAS
f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include}/rdkit",
] ]
return args return args