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Update GNINA and libmolgrid (#38978)

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* pin protobuf
* explicitly select python interpreter
* remove python pin
This commit is contained in:
Rocco Meli 2023-07-20 20:14:06 +02:00 committed by GitHub
parent 22d2ef3d5a
commit 294d81e99e
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 6 additions and 2 deletions
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7
var/spack/repos/builtin/packages/gnina/package.py
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@ -50,7 +50,7 @@ class Gnina(CMakePackage, CudaPackage):
depends_on("zlib") depends_on("zlib")
depends_on(_boost) depends_on(_boost)
depends_on("glog") depends_on("glog")
depends_on("protobuf") depends_on("protobuf@:3.21.12")
depends_on("hdf5+cxx+hl~mpi") depends_on("hdf5+cxx+hl~mpi")
depends_on("openblas~fortran") depends_on("openblas~fortran")
@ -67,7 +67,10 @@ class Gnina(CMakePackage, CudaPackage):
depends_on("cudnn", when="+cudnn") depends_on("cudnn", when="+cudnn")
def cmake_args(self): def cmake_args(self):
args = ["-DBLAS=Open"] # Use OpenBLAS instead of Atlas' BLAS args = [
"-DBLAS=Open", # Use OpenBLAS instead of Atlas' BLAS
f"-DPYTHON_EXECUTABLE={self.spec['python'].command.path}",
]
if "+gninavis" in self.spec: if "+gninavis" in self.spec:
args.append(f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include.rdkit}") args.append(f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include.rdkit}")

1
var/spack/repos/builtin/packages/libmolgrid/package.py
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@ -36,5 +36,6 @@ def cmake_args(self):
args = [ args = [
"-DOPENBABEL3_INCLUDE_DIR=" + ob_incl, "-DOPENBABEL3_INCLUDE_DIR=" + ob_incl,
"-DOPENBABEL3_LIBRARIES=" + ob_libs, "-DOPENBABEL3_LIBRARIES=" + ob_libs,
f"-DPYTHON_EXECUTABLE={self.spec['python'].command.path}",
] ]
return args return args