From 294d81e99e236d1fe5986ecd3baefed31b448daa Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Thu, 20 Jul 2023 20:14:06 +0200 Subject: Update GNINA and libmolgrid (#38978) * pin protobuf * explicitly select python interpreter * remove python pin --- var/spack/repos/builtin/packages/gnina/package.py | 7 +++++-- var/spack/repos/builtin/packages/libmolgrid/package.py | 1 + 2 files changed, 6 insertions(+), 2 deletions(-) (limited to 'var') 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 -- cgit v1.2.3-60-g2f50