diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/orca/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/orca/package.py | 66 |
1 files changed, 35 insertions, 31 deletions
diff --git a/var/spack/repos/builtin/packages/orca/package.py b/var/spack/repos/builtin/packages/orca/package.py index 2bfe51b402..997cd569d6 100644 --- a/var/spack/repos/builtin/packages/orca/package.py +++ b/var/spack/repos/builtin/packages/orca/package.py @@ -11,51 +11,56 @@ from spack.package import * class Orca(Package): """An ab initio, DFT and semiempirical SCF-MO package - Note: Orca is licensed software. You will need to create an account - on the Orca homepage and download Orca yourself. Spack will search - your current directory for the download file. Alternatively, add this - file to a mirror so that Spack can find it. For instructions on how to - set up a mirror, see https://spack.readthedocs.io/en/latest/mirrors.html""" + Note: Orca is licensed software. You will need to create an account + on the Orca homepage and download Orca yourself. Spack will search + your current directory for the download file. Alternatively, add this + file to a mirror so that Spack can find it. For instructions on how to + set up a mirror, see https://spack.readthedocs.io/en/latest/mirrors.html""" homepage = "https://cec.mpg.de" - url = "file://{0}/orca_4_0_1_2_linux_x86-64_openmpi202.tar.zst".format(os.getcwd()) + url = "file://{0}/orca_4_0_1_2_linux_x86-64_openmpi202.tar.zst".format(os.getcwd()) manual_download = True - 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') + 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") # 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"} for orca_version, openmpi_version in openmpi_versions.items(): - depends_on('openmpi@{0}'.format(openmpi_version), type='run', - when='@{0}'.format(orca_version)) + 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_openmpi{2}.tar.zst" - return out.format(os.getcwd(), version.underscored, - self.openmpi_versions[version.string]) + 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 - vername = os.path.basename(self.stage.archive_file).split('.')[0] + vername = os.path.basename(self.stage.archive_file).split(".")[0] - zstd = which('zstd') - zstd('-d', self.stage.archive_file, '-o', vername + '.tar') + zstd = which("zstd") + zstd("-d", self.stage.archive_file, "-o", vername + ".tar") - tar = which('tar') - tar('-xvf', vername + '.tar') + tar = which("tar") + tar("-xvf", vername + ".tar") # there are READMEs in there but they don't hurt anyone mkdirp(prefix.bin) @@ -64,7 +69,6 @@ class Orca(Package): # 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") + 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) |