diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/gnina/package.py | 14 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/rdkit/package.py | 1 |
2 files changed, 10 insertions, 5 deletions
diff --git a/var/spack/repos/builtin/packages/gnina/package.py b/var/spack/repos/builtin/packages/gnina/package.py index 2a647c09cd..b8f44b8514 100644 --- a/var/spack/repos/builtin/packages/gnina/package.py +++ b/var/spack/repos/builtin/packages/gnina/package.py @@ -18,6 +18,9 @@ class Gnina(CMakePackage, CudaPackage): version("1.0.3", sha256="4274429f38293d79c7d22ab08aca91109e327e9ce3f682cd329a8f9c6ef429da") + variant("cudnn", default=True, description="Build with cuDNN") + variant("gninavis", default=False, description="Build gninavis") + _boost = "boost" + "".join( [ "+atomic", @@ -54,18 +57,19 @@ class Gnina(CMakePackage, CudaPackage): depends_on("libmolgrid") depends_on("openbabel@3:~gui~cairo~maeparser~coordgen") - depends_on("rdkit") + depends_on("rdkit", when="+gninavis") depends_on("python", type="build") depends_on("py-numpy", type="build") depends_on("py-pytest", type="build") depends_on("cuda@11") + depends_on("cudnn", when="+cudnn") def cmake_args(self): - args = [ - "-DBLAS=Open", # Use OpenBLAS instead of Atlas' BLAS - f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include}/rdkit", - ] + args = ["-DBLAS=Open"] # Use OpenBLAS instead of Atlas' BLAS + + if "+gninavis" in self.spec: + args.append(f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include.rdkit}") return args diff --git a/var/spack/repos/builtin/packages/rdkit/package.py b/var/spack/repos/builtin/packages/rdkit/package.py index d7e7daccbe..8195b1830d 100644 --- a/var/spack/repos/builtin/packages/rdkit/package.py +++ b/var/spack/repos/builtin/packages/rdkit/package.py @@ -16,6 +16,7 @@ class Rdkit(CMakePackage): maintainers("bvanessen") + version("2022_09_5", sha256="2efe7ce3b527df529ed3e355e2aaaf14623e51876be460fa4ad2b7f7ad54c9b1") version("2021_09_5", sha256="f720b3f6292c4cd0a412a073d848ffac01a43960082e33ee54b68798de0cbfa1") version("2021_09_4", sha256="ce192e85bbdc1dcf24d327197229099c8625ee20ef022fcbd980791fdbfc7203") version("2021_09_3", sha256="3d9d47e9ea3f7563ca83bf24fc6d3419c3892ea77d831e1cf68d81f602ad1afc") |