zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

gnina: add v1.3 (#47711)

Browse Source 
* gnina: add v1.3

* Update var/spack/repos/builtin/packages/gnina/package.py

Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>

* Update var/spack/repos/builtin/packages/gnina/package.py

Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>

* Update var/spack/repos/builtin/packages/gnina/package.py

Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>

* use github patch

* update

---------

Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
This commit is contained in:
Rocco Meli 2025-01-20 10:19:49 +01:00 committed by GitHub
parent 1eacdca5aa
commit c44edf1e8d
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
2 changed files with 39 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

44
var/spack/repos/builtin/packages/gnina/package.py
View File

@ -17,15 +17,18 @@ class Gnina(CMakePackage, CudaPackage):
license("Apache-2.0")
version("master", branch="master")
version("1.3", sha256="79630705190576669c9613cc3e1e63f1122cba4e363e73c3a0bd7e21f76f443f")
version("1.1", sha256="114570b0f84a545ce0fea5b2da87bc116c134cef64bf90e6e58e8f84e175a0fa")
version("1.0.3", sha256="4274429f38293d79c7d22ab08aca91109e327e9ce3f682cd329a8f9c6ef429da")
depends_on("cxx", type="build") # generated
variant("cudnn", default=True, description="Build with cuDNN")
variant("gninavis", default=False, description="Build gninavis")
_boost = "boost" + "".join(
depends_on("c", type="build")
depends_on("cxx", type="build")
_boost_extensions = " " + "".join(
[
"+atomic",
"+chrono",
@ -52,11 +55,8 @@ class Gnina(CMakePackage, CudaPackage):
)
depends_on("zlib-api")
depends_on(_boost)
depends_on("glog")
depends_on("boost@:1.79" + _boost_extensions)
depends_on("protobuf@:3.21.12")
depends_on("hdf5+cxx+hl~mpi")
depends_on("openblas~fortran")
depends_on("libmolgrid")
@ -67,13 +67,39 @@ class Gnina(CMakePackage, CudaPackage):
depends_on("py-numpy", type="build")
depends_on("py-pytest", type="build")
depends_on("cuda@11")
depends_on("cuda@11", when="@:1.1")
depends_on("cuda@12", when="@1.3:")
depends_on("cudnn", when="+cudnn")
depends_on("cmake@3.27:", when="@1.3:") # CMake policy CMP0146 introduced in 3.27
depends_on("jsoncpp", when="@1.3:")
depends_on("py-torch", when="@1.3:")
depends_on("glog@:0.6", when="@:1.1")
depends_on("hdf5+cxx+hl~mpi", when="@:1.1")
depends_on("openblas~fortran", when="@:1.1")
patch(
"https://patch-diff.githubusercontent.com/raw/gnina/gnina/pull/280.patch?full_index=1",
when="@1.3",
sha256="88d1760423cedfdb992409b0bfe3f9939ab5900f52074364db9ad8b87f4845d4",
)
patch(
"https://patch-diff.githubusercontent.com/raw/gnina/gnina/pull/282.patch?full_index=1",
when="@1.3",
sha256="6a1db3d63039a11ecc6e753b325962773e0084673d54a0d93a503bca8b08fb9e",
)
def cmake_args(self):
args = ["-DBLAS=Open"] # Use OpenBLAS instead of Atlas' BLAS
args = []
if self.spec.satisfies("@:1.1"):
args.append("-DBLAS=Open") # Use OpenBLAS instead of Atlas' BLAS
if self.spec.satisfies("+gninavis"):
args.append(f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include.rdkit}")
if self.spec.satisfies("@1.3:"):
args.append(self.define("GNINA_FORCE_EXTERNAL_LIBS", True))
return args

5
var/spack/repos/builtin/packages/libmolgrid/package.py
View File

@ -18,6 +18,8 @@ class Libmolgrid(CMakePackage):
license("Apache-2.0")
version("0.5.5", sha256="fe038d4c5fe96d73eadbe433cfd13c109446e8fd0af8d8739394966ea57afecd")
version("0.5.4", sha256="2eea846acd6c0d75cefaac3217fcafe56656fc38ba100f8b387e13078cea4ff2")
version("0.5.3", sha256="a9f7a62cdeb516bc62a06b324cdd33b095a787df175c6166d74a8d30b6916abb")
version("0.5.2", sha256="e732d13a96c2f374d57a73999119bef700172d392c195c751214aa6ac6680c3a")
@ -26,7 +28,8 @@ class Libmolgrid(CMakePackage):
depends_on("zlib-api")
depends_on("boost +regex +test +program_options +system +filesystem +iostreams +python")
depends_on("openbabel@3:~gui~cairo")
depends_on("cuda@11")
depends_on("cuda@11:")
depends_on("cuda@12:", when="@0.5.5:")
depends_on("python")
depends_on("py-numpy")