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27 changes: 27 additions & 0 deletions
27
easybuild/easyconfigs/__archive__/f/f90nml/f90nml-1.4.4-GCCcore-10.2.0.eb
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| Original file line number | Diff line number | Diff line change |
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| easyblock = 'PythonPackage' | ||
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| name = 'f90nml' | ||
| version = '1.4.4' | ||
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| homepage = 'https://github.com/marshallward/f90nml' | ||
| description = """A Python module and command line tool for parsing | ||
| Fortran namelist files""" | ||
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| toolchain = {'name': 'GCCcore', 'version': '10.2.0'} | ||
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| sources = [SOURCE_TAR_GZ] | ||
| checksums = ['65e8e135779895245238cbf6be5b1b80d6c2b8c9350c9cdce6183a31bdfd7622'] | ||
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| builddependencies = [ | ||
| ('binutils', '2.35'), | ||
| ] | ||
| dependencies = [ | ||
| ('Python', '3.8.6'), | ||
| ('PyYAML', '5.3.1') | ||
| ] | ||
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| use_pip = True | ||
| download_dep_fail = True | ||
| sanity_pip_check = True | ||
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| moduleclass = 'tools' |
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| Original file line number | Diff line number | Diff line change |
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| easyblock = 'CMakeMake' | ||
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| name = 'ALL' | ||
| version = '0.9.2' | ||
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| homepage = 'https://gitlab.jsc.fz-juelich.de/SLMS/loadbalancing' | ||
| description = """A Load Balancing Library (ALL) aims to provide an easy way to include dynamic | ||
| domain-based load balancing into particle based simulation codes. The library | ||
| is developed in the Simulation Laboratory Molecular Systems of the Jülich | ||
| Supercomputing Centre at Forschungszentrum Jülich.""" | ||
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| toolchain = {'name': 'foss', 'version': '2023a'} | ||
| toolchainopts = {'usempi': True} | ||
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| source_urls = ["https://gitlab.jsc.fz-juelich.de/SLMS/loadbalancing/-/archive/v%(version)s/"] | ||
| sources = ['loadbalancing-v%(version)s.tar.gz'] | ||
| checksums = ['2b4ef52c604c3c0c467712d0912a33c82177610b67edc14df1e034779c6ddb71'] | ||
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| builddependencies = [ | ||
| ('CMake', '3.26.3'), | ||
| ('Boost', '1.82.0'), # only needed for tests | ||
| ] | ||
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| dependencies = [ | ||
| ('VTK', '9.3.0'), | ||
| ] | ||
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| configopts = '-DCM_ALL_FORTRAN=ON -DCM_ALL_USE_F08=ON -DCM_ALL_VORONOI=ON -DCM_ALL_VTK_OUTPUT=ON ' | ||
| configopts += '-DCM_ALL_TESTS=ON -DCM_ALL_AUTO_DOC=OFF -DVTK_DIR=$EBROOTVTK ' | ||
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| runtest = 'test' | ||
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| sanity_check_paths = { | ||
| 'files': [ | ||
| 'include/ALL.hpp', 'include/ALL_Voronoi.hpp', 'lib/all_module.mod', | ||
| 'lib/libALL.a', 'lib/libALL_fortran.a' | ||
| ], | ||
| 'dirs': ['lib/cmake'], | ||
| } | ||
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| moduleclass = 'lib' |
47 changes: 47 additions & 0 deletions
47
easybuild/easyconfigs/a/AMS/AMS-2023.104-iimpi-2022b-intelmpi.eb
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| easyblock = 'Tarball' | ||
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| name = 'AMS' | ||
| version = '2023.104' | ||
| versionsuffix = '-intelmpi' | ||
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| homepage = 'https://www.scm.com/amsterdam-modeling-suite/' | ||
| description = """ | ||
| The Amsterdam Modeling Suite (AMS) provides a comprehensive set of modules for | ||
| computational chemistry and materials science, from quantum mechanics to fluid | ||
| thermodynamics. | ||
| """ | ||
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| toolchain = {'name': 'iimpi', 'version': '2022b'} | ||
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| sources = ['ams%(version)s.pc64_linux.intelmpi.bin.tgz'] | ||
| checksums = ['c977014f14291f7f210be7e48bc28f71ab0a076a5af257e92f2c873f54d208af'] | ||
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| dependencies = [('libGLU', '9.0.2')] | ||
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| keepsymlinks = True | ||
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| sanity_check_paths = { | ||
| 'files': [], | ||
| 'dirs': ['atomicdata', 'bin', 'examples'], | ||
| } | ||
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| # check if license file is installed | ||
| # sanity_check_commands = ['dirac check'] | ||
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| modextrapaths = { | ||
| 'AMSHOME': '', | ||
| 'AMSBIN': 'bin', | ||
| 'AMSRESOURCES': 'atomicdata', | ||
| } | ||
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| modextravars = { | ||
| # use Intel MPI from EasyBuild | ||
| 'SCM_USE_LOCAL_IMPI': '1', | ||
| } | ||
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| modloadmsg = """These environment variables need to be defined before using AMS: | ||
| * $SCMLICENSE: path to AMS license file | ||
| * $SCM_TMPDIR: path to user scratch directory | ||
| """ | ||
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| moduleclass = 'chem' |
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| Original file line number | Diff line number | Diff line change |
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| easyblock = 'MakeCp' | ||
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| name = 'angsd' | ||
| version = '0.940' | ||
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| homepage = 'http://www.popgen.dk/angsd' | ||
| description = """Program for analysing NGS data.""" | ||
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| toolchain = {'name': 'GCC', 'version': '12.3.0'} | ||
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| github_account = 'ANGSD' | ||
| source_urls = [GITHUB_LOWER_SOURCE] | ||
| sources = ['%(version)s.tar.gz'] | ||
| checksums = ['73b43eb553892721c7d5db5d6d883a17074ee4e07536a32871c3b1ac5f701ad7'] | ||
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| dependencies = [ | ||
| ('zlib', '1.2.13'), | ||
| ('bzip2', '1.0.8'), | ||
| ('XZ', '5.4.2'), | ||
| ('HTSlib', '1.18'), | ||
| ] | ||
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| buildopts = "HTSSRC=systemwide" | ||
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| files_to_copy = [ | ||
| (['angsd', 'misc/supersim', 'misc/thetaStat', 'misc/realSFS', 'misc/msToGlf', | ||
| 'misc/smartCount', 'misc/printIcounts', 'misc/contamination', 'misc/splitgl', | ||
| 'misc/NGSadmix', 'misc/contamination2', 'misc/haploToPlink', 'misc/ngsPSMC', | ||
| 'misc/ibs'], 'bin'), | ||
| 'doc', | ||
| ] | ||
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| sanity_check_paths = { | ||
| 'files': ['bin/angsd'], | ||
| 'dirs': ['doc'], | ||
| } | ||
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| sanity_check_commands = ["angsd --help"] | ||
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| moduleclass = 'bio' |
61 changes: 61 additions & 0 deletions
61
easybuild/easyconfigs/a/awscli/awscli-2.15.2-GCCcore-12.2.0.eb
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| Original file line number | Diff line number | Diff line change |
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| easyblock = 'PythonBundle' | ||
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| name = 'awscli' | ||
| version = '2.15.2' | ||
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| homepage = 'https://pypi.python.org/pypi/awscli' | ||
| description = 'Universal Command Line Environment for AWS' | ||
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| toolchain = {'name': 'GCCcore', 'version': '12.2.0'} | ||
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| builddependencies = [ | ||
| ('binutils', '2.39'), | ||
| ('CMake', '3.24.3'), # required for awscrt | ||
| ] | ||
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| dependencies = [ | ||
| ('Python', '3.10.8'), | ||
| ('PyYAML', '6.0'), | ||
| ('ruamel.yaml', '0.17.21'), | ||
| ] | ||
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| use_pip = True | ||
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| exts_list = [ | ||
| ('jmespath', '1.0.1', { | ||
| 'checksums': ['90261b206d6defd58fdd5e85f478bf633a2901798906be2ad389150c5c60edbe'], | ||
| }), | ||
| ('botocore', '1.33.13', { | ||
| 'checksums': ['fb577f4cb175605527458b04571451db1bd1a2036976b626206036acd4496617'], | ||
| }), | ||
| ('s3transfer', '0.8.2', { | ||
| 'checksums': ['368ac6876a9e9ed91f6bc86581e319be08188dc60d50e0d56308ed5765446283'], | ||
| }), | ||
| ('prompt-toolkit', '3.0.38', { | ||
| 'sources': ['prompt_toolkit-%(version)s.tar.gz'], | ||
| 'checksums': ['23ac5d50538a9a38c8bde05fecb47d0b403ecd0662857a86f886f798563d5b9b'], | ||
| }), | ||
| ('distro', '1.8.0', { | ||
| 'checksums': ['02e111d1dc6a50abb8eed6bf31c3e48ed8b0830d1ea2a1b78c61765c2513fdd8'], | ||
| }), | ||
| ('awscrt', '0.19.19', { | ||
| 'preinstallopts': "export AWS_CRT_BUILD_USE_SYSTEM_LIBCRYPTO=1 && ", | ||
| 'checksums': ['1c1511535dee146a6c26a382ed3ead56259a105b3b7d7d823553ae567d038dfe'], | ||
| }), | ||
| (name, version, { | ||
| 'source_tmpl': '%(version)s.tar.gz', | ||
| 'source_urls': ['https://github.com/aws/aws-cli/archive/'], | ||
| 'checksums': ['f71cda7e53beeea8db7d5af3b2a56efa47a0b341fe1eadf7be626be32f365960'], | ||
| }), | ||
| ] | ||
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| sanity_pip_check = True | ||
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| sanity_check_paths = { | ||
| 'files': ['bin/aws'], | ||
| 'dirs': ['lib/python%(pyshortver)s/site-packages/'], | ||
| } | ||
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| sanity_check_commands = ["aws help"] | ||
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| moduleclass = 'tools' |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,43 @@ | ||
| easyblock = 'ConfigureMake' | ||
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| name = 'BAGEL' | ||
| version = '1.2.2' | ||
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| homepage = "http://www.nubakery.org" | ||
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| description = """ | ||
| BAGEL (Brilliantly Advanced General Electronic-structure Library) | ||
| is a parallel electronic-structure program. | ||
| """ | ||
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| toolchain = {'name': 'foss', 'version': '2023a'} | ||
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| source_urls = ['https://github.com/nubakery/bagel/archive/'] | ||
| sources = ['v%(version)s.tar.gz'] | ||
| patches = ['%(name)s-%(version)s.patch'] | ||
| checksums = [ | ||
| {'v1.2.2.tar.gz': 'b9ef9ad5ad9b836b5393badb5a3e5b162d6ff32da497f69d05ef9e4d091b558a'}, | ||
| {'BAGEL-1.2.2.patch': '47cc973e5b545b7c5540a28e7482f8efc28ff978954009e0923c04d2c88e7b0e'}, | ||
| ] | ||
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| builddependencies = [ | ||
| ('Autotools', '20220317'), | ||
| ] | ||
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| dependencies = [ | ||
| ('Boost', '1.82.0'), | ||
| ('libxc', '6.2.2'), | ||
| ] | ||
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| preconfigopts = './autogen.sh && ' | ||
| preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG " ' | ||
| preconfigopts += 'CXXFLAGS="$CXXFLAGS -lflexiblas " ' | ||
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| configopts = ' --with-boost=$BOOST_ROOT --with-libxc --with-mpi=openmpi ' | ||
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| sanity_check_paths = { | ||
| 'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT], | ||
| 'dirs': [] | ||
| } | ||
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| moduleclass = 'phys' |
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