From 294d81e99e236d1fe5986ecd3baefed31b448daa Mon Sep 17 00:00:00 2001
From: Rocco Meli <r.meli@bluemail.ch>
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 v1.2.3-70-g09d2