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GNINA: add cuDNN variant and make RDKit optional (#36270)

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* 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>
This commit is contained in:
Rocco Meli
2023-04-06 17:49:02 +02:00
committed by GitHub
parent 0ce548a850
commit 6e490f2239
2 changed files with 10 additions and 5 deletions
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14
var/spack/repos/builtin/packages/gnina/package.py
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@@ -18,6 +18,9 @@ class Gnina(CMakePackage, CudaPackage):
version("1.0.3", sha256="4274429f38293d79c7d22ab08aca91109e327e9ce3f682cd329a8f9c6ef429da") version("1.0.3", sha256="4274429f38293d79c7d22ab08aca91109e327e9ce3f682cd329a8f9c6ef429da")
variant("cudnn", default=True, description="Build with cuDNN")
variant("gninavis", default=False, description="Build gninavis")
_boost = "boost" + "".join( _boost = "boost" + "".join(
[ [
"+atomic", "+atomic",
@@ -54,18 +57,19 @@ class Gnina(CMakePackage, CudaPackage):
depends_on("libmolgrid") depends_on("libmolgrid")
depends_on("openbabel@3:~gui~cairo~maeparser~coordgen") depends_on("openbabel@3:~gui~cairo~maeparser~coordgen")
depends_on("rdkit") depends_on("rdkit", when="+gninavis")
depends_on("python", type="build") depends_on("python", type="build")
depends_on("py-numpy", type="build") depends_on("py-numpy", type="build")
depends_on("py-pytest", type="build") depends_on("py-pytest", type="build")
depends_on("cuda@11") depends_on("cuda@11")
depends_on("cudnn", when="+cudnn")
def cmake_args(self): def cmake_args(self):
args = [ args = ["-DBLAS=Open"] # Use OpenBLAS instead of Atlas' BLAS
"-DBLAS=Open", # Use OpenBLAS instead of Atlas' BLAS
f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include}/rdkit", if "+gninavis" in self.spec:
] args.append(f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include.rdkit}")
return args return args

1
var/spack/repos/builtin/packages/rdkit/package.py
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@@ -16,6 +16,7 @@ class Rdkit(CMakePackage):
maintainers("bvanessen") maintainers("bvanessen")
version("2022_09_5", sha256="2efe7ce3b527df529ed3e355e2aaaf14623e51876be460fa4ad2b7f7ad54c9b1")
version("2021_09_5", sha256="f720b3f6292c4cd0a412a073d848ffac01a43960082e33ee54b68798de0cbfa1") version("2021_09_5", sha256="f720b3f6292c4cd0a412a073d848ffac01a43960082e33ee54b68798de0cbfa1")
version("2021_09_4", sha256="ce192e85bbdc1dcf24d327197229099c8625ee20ef022fcbd980791fdbfc7203") version("2021_09_4", sha256="ce192e85bbdc1dcf24d327197229099c8625ee20ef022fcbd980791fdbfc7203")
version("2021_09_3", sha256="3d9d47e9ea3f7563ca83bf24fc6d3419c3892ea77d831e1cf68d81f602ad1afc") version("2021_09_3", sha256="3d9d47e9ea3f7563ca83bf24fc6d3419c3892ea77d831e1cf68d81f602ad1afc")