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orca: add v5.0.3 (#33649)

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snehring 2022-11-04 06:26:59 -05:00 committed by GitHub
parent 1d4919924d
commit 49d7aa21fd
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1 changed files with 25 additions and 15 deletions
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20
var/spack/repos/builtin/packages/orca/package.py
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@ -19,8 +19,14 @@ class Orca(Package):
homepage = "https://cec.mpg.de"
url = "file://{0}/orca_4_0_1_2_linux_x86-64_openmpi202.tar.zst".format(os.getcwd())
maintainers = ["snehring"]
manual_download = True
version(
"5.0.3",
sha256="b8b9076d1711150a6d6cb3eb30b18e2782fa847c5a86d8404b9339faef105043",
url="file://{0}/orca_5_0_3_linux_x86-64_shared_openmpi411.tar.xz".format(os.getcwd()),
)
version(
"4.2.1",
sha256="9bbb3bfdca8220b417ee898b27b2885508d8c82799adfa63dde9e72eab49a6b2",
@ -37,10 +43,10 @@ class Orca(Package):
expand=False,
)
depends_on("zstd", type="build")
depends_on("zstd", when="@:4.2.1", type="build")
# Map Orca version with the required OpenMPI version
openmpi_versions = {"4.0.1.2": "2.0.2", "4.2.0": "3.1.4", "4.2.1": "3.1.4"}
openmpi_versions = {"4.0.1.2": "2.0.2", "4.2.0": "3.1.4", "4.2.1": "3.1.4", "5.0.3": "4.1.2"}
for orca_version, openmpi_version in openmpi_versions.items():
depends_on(
"openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version)
@ -51,9 +57,9 @@ def url_for_version(self, version):
return out.format(os.getcwd(), version.underscored, self.openmpi_versions[version.string])
def install(self, spec, prefix):
# we have to extract the archive ourself
# fortunately it's just full of a bunch of binaries
mkdirp(prefix.bin)
if self.spec.satisfies("@:4.2.1"):
vername = os.path.basename(self.stage.archive_file).split(".")[0]
zstd = which("zstd")
@ -63,8 +69,9 @@ def install(self, spec, prefix):
tar("-xvf", vername + ".tar")
# there are READMEs in there but they don't hurt anyone
mkdirp(prefix.bin)
install_tree(vername, prefix.bin)
else:
install_tree(".", prefix.bin)
# Check "mpirun" usability when building against OpenMPI
# with Slurm scheduler and add a "mpirun" wrapper that
@ -72,3 +79,6 @@ def install(self, spec, prefix):
if "^openmpi ~legacylaunchers schedulers=slurm" in self.spec:
mpirun_srun = join_path(os.path.dirname(__file__), "mpirun_srun.sh")
install(mpirun_srun, prefix.bin.mpirun)
def setup_run_environment(self, env):
env.prepend_path("LD_LIBRARY_PATH", self.prefix.bin)