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namd: Add NAMD 3.0b3 and ARM support (#40134)

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Rocco Meli 2023-09-25 05:04:17 +02:00 committed by GitHub
parent 646e7b4b00
commit 7e4a6160b9
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1 changed files with 18 additions and 3 deletions
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21
var/spack/repos/builtin/packages/namd/package.py
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@ -24,6 +24,7 @@ class Namd(MakefilePackage, CudaPackage):
maintainers("jcphill")
version("master", branch="master")
version("3.0b3", sha256="20c32b6161f9c376536e3cb97c3bfe5367e1baaaace3c716ff79831fc2eb8199")
version("2.15a2", sha256="8748cbaa93fc480f92fc263d9323e55bce6623fc693dbfd4a40f59b92669713e")
version("2.15a1", branch="master", tag="release-2-15-alpha-1")
# Same as above, but lets you use a local file instead of git
@ -53,6 +54,7 @@ class Namd(MakefilePackage, CudaPackage):
)
variant("avxtiles", when="target=x86_64_v4:", default=False, description="Enable avxtiles")
variant("single_node_gpu", default=False, description="Single node GPU")
# init_tcl_pointers() declaration and implementation are inconsistent
# "src/colvarproxy_namd.C", line 482: error: inherited member is not
@ -62,7 +64,8 @@ class Namd(MakefilePackage, CudaPackage):
# Handle change in python-config for python@3.8:
patch("namd-python38.patch", when="interface=python ^python@3.8:")
depends_on("charmpp@6.10.1:6", when="@2.14:")
depends_on("charmpp@7.0.0:", when="@3.0b3")
depends_on("charmpp@6.10.1:6", when="@2.14:2")
depends_on("charmpp@6.8.2", when="@2.13")
depends_on("charmpp@6.7.1", when="@2.12")
@ -88,7 +91,11 @@ class Namd(MakefilePackage, CudaPackage):
def _copy_arch_file(self, lib):
config_filename = "arch/{0}.{1}".format(self.arch, lib)
copy("arch/Linux-x86_64.{0}".format(lib), config_filename)
if self.arch == "linux-aarch64":
copy("arch/Linux-ARM64.{0}".format(lib), config_filename)
else:
copy("arch/Linux-x86_64.{0}".format(lib), config_filename)
if lib == "tcl":
filter_file(
r"-ltcl8\.5", "-ltcl{0}".format(self.spec["tcl"].version.up_to(2)), config_filename
@ -259,6 +266,11 @@ def edit(self, spec, prefix):
"CUDADIR={0}".format(spec["cuda"].prefix),
join_path("arch", self.arch + ".cuda"),
)
for cuda_arch in spec.variants["cuda_arch"].value:
opts.extend(["--cuda-gencode", f"arch=compute_{cuda_arch},code=sm_{cuda_arch}"])
if "+single_node_gpu" in spec:
opts.extend(["--with-single-node-cuda"])
config = Executable("./config")
@ -279,7 +291,10 @@ def edit(self, spec, prefix):
def install(self, spec, prefix):
with working_dir(self.build_directory):
mkdirp(prefix.bin)
install("namd2", prefix.bin)
if spec.version < Version("3"):
install("namd2", prefix.bin)
else:
install("namd3", prefix.bin)
install("psfgen", prefix.bin)
# I'm not sure this is a good idea or if an autoload of the charm