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| author | Rocco Meli <r.meli@bluemail.ch> | 2023-04-06 17:49:02 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-04-06 08:49:02 -0700 |
| commit | 6e490f2239f4376d50097f3f90879992c83c13e0 (patch) | |
| tree | 79910e9ba82ada0dd3013c5dfeda49cb982ada00 /var/spack/repos/builtin/packages/gnina/package.py | |
| parent | 0ce548a850eda4b742260dc63afcb7104a44b08c (diff) | |
| download | spack-6e490f2239f4376d50097f3f90879992c83c13e0.tar.gz spack-6e490f2239f4376d50097f3f90879992c83c13e0.tar.bz2 spack-6e490f2239f4376d50097f3f90879992c83c13e0.tar.xz spack-6e490f2239f4376d50097f3f90879992c83c13e0.zip | |
GNINA: add cuDNN variant and make RDKit optional (#36270)
* add cuDNN variant and make RDKit optional
* [@spackbot] updating style on behalf of RMeli
* add newer version of rdkit
---------
Co-authored-by: RMeli <RMeli@users.noreply.github.com>
Diffstat (limited to 'var/spack/repos/builtin/packages/gnina/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/gnina/package.py | 14 |
1 files changed, 9 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 |