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Add Orca version 5.0.3-f.1 (#35157)

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Sebastian Ehlert 2023-01-25 21:18:46 +01:00 committed by GitHub
parent 54b9e3ce07
commit 8709dbc232
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1 changed files with 18 additions and 2 deletions
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20
var/spack/repos/builtin/packages/orca/package.py
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@ -22,6 +22,11 @@ class Orca(Package):
maintainers = ["snehring"] maintainers = ["snehring"]
manual_download = True manual_download = True
version(
"5.0.3-f.1",
sha256="dea377459d61ef7d7e822e366420197ee2a4864991dfcdc4ea1a683f9be26c7f",
url="file://{0}/orca-5.0.3-f.1_linux_x86-64_shared_openmpi41.tar.xz".format(os.getcwd()),
)
version( version(
"5.0.3", "5.0.3",
sha256="b8b9076d1711150a6d6cb3eb30b18e2782fa847c5a86d8404b9339faef105043", sha256="b8b9076d1711150a6d6cb3eb30b18e2782fa847c5a86d8404b9339faef105043",
@ -46,7 +51,13 @@ class Orca(Package):
depends_on("zstd", when="@:4.2.1", type="build") depends_on("zstd", when="@:4.2.1", type="build")
# Map Orca version with the required OpenMPI version # 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", "5.0.3": "4.1.2"} 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",
"5.0.3-f.1": "4.1.2",
}
for orca_version, openmpi_version in openmpi_versions.items(): for orca_version, openmpi_version in openmpi_versions.items():
depends_on( depends_on(
"openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version) "openmpi@{0}".format(openmpi_version), type="run", when="@{0}".format(orca_version)
@ -70,6 +81,9 @@ def install(self, spec, prefix):
# there are READMEs in there but they don't hurt anyone # there are READMEs in there but they don't hurt anyone
install_tree(vername, prefix.bin) install_tree(vername, prefix.bin)
if self.spec.satisfies("@5.0.3-f.1"):
install_tree("bin", prefix.bin)
install_tree("lib", prefix.lib)
else: else:
install_tree(".", prefix.bin) install_tree(".", prefix.bin)
@ -81,4 +95,6 @@ def install(self, spec, prefix):
install(mpirun_srun, prefix.bin.mpirun) install(mpirun_srun, prefix.bin.mpirun)
def setup_run_environment(self, env): def setup_run_environment(self, env):
env.prepend_path("LD_LIBRARY_PATH", self.prefix.bin) # In 5.0.3-f.1 an RPATH is set to $ORGIN/../lib
if not self.spec.satisfies("@5.0.3-f.1"):
env.prepend_path("LD_LIBRARY_PATH", self.prefix.bin)