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| author | Rocco Meli <r.meli@bluemail.ch> | 2023-07-20 20:14:06 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-07-20 11:14:06 -0700 |
| commit | 294d81e99e236d1fe5986ecd3baefed31b448daa (patch) | |
| tree | 94186dc17edf7dff5259a28546bb4e6a294fdc6b /var | |
| parent | 22d2ef3d5a88e8f77d06482ea1b68a30d22ce76f (diff) | |
| download | spack-294d81e99e236d1fe5986ecd3baefed31b448daa.tar.gz spack-294d81e99e236d1fe5986ecd3baefed31b448daa.tar.bz2 spack-294d81e99e236d1fe5986ecd3baefed31b448daa.tar.xz spack-294d81e99e236d1fe5986ecd3baefed31b448daa.zip | |
Update GNINA and libmolgrid (#38978)
* pin protobuf
* explicitly select python interpreter
* remove python pin
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/gnina/package.py | 7 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/libmolgrid/package.py | 1 |
2 files changed, 6 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/gnina/package.py b/var/spack/repos/builtin/packages/gnina/package.py index b8f44b8514..1de51c26b1 100644 --- a/var/spack/repos/builtin/packages/gnina/package.py +++ b/var/spack/repos/builtin/packages/gnina/package.py @@ -50,7 +50,7 @@ class Gnina(CMakePackage, CudaPackage): depends_on("zlib") depends_on(_boost) depends_on("glog") - depends_on("protobuf") + depends_on("protobuf@:3.21.12") depends_on("hdf5+cxx+hl~mpi") depends_on("openblas~fortran") @@ -67,7 +67,10 @@ class Gnina(CMakePackage, CudaPackage): depends_on("cudnn", when="+cudnn") 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: args.append(f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include.rdkit}") diff --git a/var/spack/repos/builtin/packages/libmolgrid/package.py b/var/spack/repos/builtin/packages/libmolgrid/package.py index a486a2359a..e647a3b97b 100644 --- a/var/spack/repos/builtin/packages/libmolgrid/package.py +++ b/var/spack/repos/builtin/packages/libmolgrid/package.py @@ -36,5 +36,6 @@ class Libmolgrid(CMakePackage): args = [ "-DOPENBABEL3_INCLUDE_DIR=" + ob_incl, "-DOPENBABEL3_LIBRARIES=" + ob_libs, + f"-DPYTHON_EXECUTABLE={self.spec['python'].command.path}", ] return args |