diff options
| -rwxr-xr-x | var/spack/repos/builtin/packages/orca/mpirun_srun.sh | 4 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/orca/package.py | 28 |
2 files changed, 29 insertions, 3 deletions
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) |