From 114317464b578ec9dde5cb4d96b2a114cb0909be Mon Sep 17 00:00:00 2001 From: Rémi Lacroix Date: Thu, 10 Sep 2020 18:55:13 +0200 Subject: Orca: update the package. (#18593) * 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. --- .../repos/builtin/packages/orca/mpirun_srun.sh | 4 ++++ var/spack/repos/builtin/packages/orca/package.py | 28 +++++++++++++++++++--- 2 files changed, 29 insertions(+), 3 deletions(-) create mode 100755 var/spack/repos/builtin/packages/orca/mpirun_srun.sh diff --git a/var/spack/repos/builtin/packages/orca/mpirun_srun.sh b/var/spack/repos/builtin/packages/orca/mpirun_srun.sh new file mode 100755 index 0000000000..1902cbafe8 --- /dev/null +++ b/var/spack/repos/builtin/packages/orca/mpirun_srun.sh @@ -0,0 +1,4 @@ +#!/bin/sh +# Replacement wrapper for mpirun when only srun is available + +srun $(echo "${@}" | sed 's/-np/-n/') diff --git a/var/spack/repos/builtin/packages/orca/package.py b/var/spack/repos/builtin/packages/orca/package.py index c541544d78..475998e876 100644 --- a/var/spack/repos/builtin/packages/orca/package.py +++ b/var/spack/repos/builtin/packages/orca/package.py @@ -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 @@ class Orca(Package): # 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) -- cgit v1.2.3-70-g09d2