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Orca: update the package. (#18593)

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* Orca: Add new versions.

* Orca: Support OpenMPI without the legacy wrappers.

By default, Spack builds OpenMPI without the legacy wrappers when using the Slurm scheduler. This breaks Orca since its binaries are hardcoded to call "mpirun". To workaround this issue, add a "mpirun" wrapper which calls "srun" when required.
This commit is contained in:
Rémi Lacroix 2020-09-10 18:55:13 +02:00 committed by GitHub
parent 757dad370f
commit 114317464b
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2 changed files with 29 additions and 3 deletions
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4
var/spack/repos/builtin/packages/orca/mpirun_srun.sh Executable file
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@ -0,0 +1,4 @@
#!/bin/sh
# Replacement wrapper for mpirun when only srun is available
srun $(echo "${@}" | sed 's/-np/-n/')

28
var/spack/repos/builtin/packages/orca/package.py
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@ -19,15 +19,29 @@ 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())
version('4.2.1', sha256='9bbb3bfdca8220b417ee898b27b2885508d8c82799adfa63dde9e72eab49a6b2',
expand=False)
version('4.2.0', sha256='55a5ca5aaad03396ac5ada2f14b61ffa735fdc2d98355e272465e07a6749d399',
expand=False)
version('4.0.1.2', sha256='cea442aa99ec0d7ffde65014932196b62343f7a6191b4bfc438bfb38c03942f7',
expand=False)
depends_on('zstd', type='build')
depends_on('openmpi@2.0.0:2.1.5', type='run')
# 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'
}
for orca_version, openmpi_version in openmpi_versions.items():
depends_on('openmpi@{0}'.format(openmpi_version), type='run',
when='@{0}'.format(orca_version))
def url_for_version(self, version):
out = "file://{0}/orca_{1}_linux_x86-64_openmpi202.tar.zst"
return out.format(os.getcwd(), version.underscored)
out = "file://{0}/orca_{1}_linux_x86-64_openmpi{2}.tar.zst"
return out.format(os.getcwd(), version.underscored,
self.openmpi_versions[version.string])
def install(self, spec, prefix):
# we have to extract the archive ourself
@ -44,3 +58,11 @@ def install(self, spec, prefix):
# there are READMEs in there but they don't hurt anyone
mkdirp(prefix.bin)
install_tree(vername, prefix.bin)
# Check "mpirun" usability when building against OpenMPI
# with Slurm scheduler and add a "mpirun" wrapper that
# calls "srun" if need be
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)