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Merge pull request #10537 from boegel/20200429145635_new_pr_GDAL304
{*}[*/2020a] VTK v8.2.0, LAMMPS 3Mar2020, PLUMED v2.6.0, GDAL v3.0.4 + more w/ Python 3.8.2
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‎easybuild/easyconfigs/k/kim-api/kim-api-2.1.3-foss-2020a.eb‎

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easyblock = 'CMakeMake'
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name = 'kim-api'
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version = '2.1.3'
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homepage = 'https://openkim.org/'
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description = """Open Knowledgebase of Interatomic Models.
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KIM is an API and OpenKIM is a collection of interatomic models (potentials) for
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atomistic simulations. This is a library that can be used by simulation programs
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to get access to the models in the OpenKIM database.
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This EasyBuild only installs the API, the models can be installed with the
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package openkim-models, or the user can install them manually by running
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kim-api-collections-management install user MODELNAME
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or
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kim-api-collections-management install user OpenKIM
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to install them all.
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"""
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toolchain = {'name': 'foss', 'version': '2020a'}
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source_urls = ['https://s3.openkim.org/kim-api/']
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sources = ['%(name)s-%(version)s.txz']
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checksums = ['88a5416006c65a2940d82fad49de0885aead05bfa8b59f87d287db5516b9c467']
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dependencies = [
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('CMake', '3.16.4'), # Also needed to install models, thus not just a builddependency.
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]
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parallel = 1
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separate_build_dir = True
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build_type = 'Release'
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modextravars = {
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'KIM_API_CMAKE_PREFIX_DIR': '%(installdir)s/lib64'
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}
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sanity_check_paths = {
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'files': ['bin/kim-api-collections-management', 'lib64/libkim-api.%s' % SHLIB_EXT],
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'dirs': []
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}
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moduleclass = 'chem'

‎easybuild/easyconfigs/k/kim-api/kim-api-2.1.3-intel-2020a.eb‎

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easyblock = 'CMakeMake'
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name = 'kim-api'
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version = '2.1.3'
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homepage = 'https://openkim.org/'
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description = """Open Knowledgebase of Interatomic Models.
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KIM is an API and OpenKIM is a collection of interatomic models (potentials) for
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atomistic simulations. This is a library that can be used by simulation programs
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to get access to the models in the OpenKIM database.
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This EasyBuild only installs the API, the models can be installed with the
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package openkim-models, or the user can install them manually by running
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kim-api-collections-management install user MODELNAME
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or
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kim-api-collections-management install user OpenKIM
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to install them all.
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"""
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toolchain = {'name': 'intel', 'version': '2020a'}
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source_urls = ['https://s3.openkim.org/kim-api/']
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sources = ['%(name)s-%(version)s.txz']
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checksums = ['88a5416006c65a2940d82fad49de0885aead05bfa8b59f87d287db5516b9c467']
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dependencies = [
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('CMake', '3.16.4'), # Also needed to install models, thus not just a builddependency.
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]
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parallel = 1
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separate_build_dir = True
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build_type = 'Release'
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modextravars = {
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'KIM_API_CMAKE_PREFIX_DIR': '%(installdir)s/lib64'
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}
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sanity_check_paths = {
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'files': ['bin/kim-api-collections-management', 'lib64/libkim-api.%s' % SHLIB_EXT],
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'dirs': []
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}
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moduleclass = 'chem'

‎easybuild/easyconfigs/l/LAMMPS/LAMMPS-3Mar2020-foss-2020a-Python-3.8.2-kokkos.eb‎

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name = 'LAMMPS'
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version = '3Mar2020'
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local_python_versionsuffix = '-Python-%(pyver)s'
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versionsuffix = local_python_versionsuffix
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versionsuffix += '-kokkos'
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homepage = 'https://lammps.sandia.gov/'
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description = """LAMMPS is a classical molecular dynamics code, and an acronym
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for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
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potentials for solid-state materials (metals, semiconductors) and soft matter
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(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
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used to model atoms or, more generically, as a parallel particle simulator at
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the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
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parallel using message-passing techniques and a spatial-decomposition of the
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simulation domain. The code is designed to be easy to modify or extend with new
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functionality.
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"""
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toolchain = {'name': 'foss', 'version': '2020a'}
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toolchainopts = {'openmp': True, 'usempi': True, 'cstd': 'c++11'}
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# 'https://github.com/lammps/lammps/archive/'
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source_urls = [GITHUB_LOWER_SOURCE]
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sources = [
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'stable_%(version)s.tar.gz',
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{'filename': 'lammps_vs_yaff_test_single_point_energy.py', 'extract_cmd': "cp %s %(builddir)s"},
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]
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# see https://github.com/lammps/lammps/pull/1483 for why this is needed
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patches = ['lammps-stable_3Mar2020_hack_openmp_gcc9.patch']
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checksums = [
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'a1a2e3e763ef5baecea258732518d75775639db26e60af1634ab385ed89224d1', # stable_3Mar2020.tar.gz
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'5e5211f64113e8a38c102f8542fd59169b689fdb92afbff29c3b88f802f1a96c', # lammps_vs_yaff_test_single_point_energy.py
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'41a0bcb828be22d38bb489bbd4b1fd7803d7771a2308371f01e961c52b8c869f', # lammps-stable_3Mar2020_hack_openmp_gcc9.patch
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]
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local_source_dir_name = '%(namelower)s-%(version)s'
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builddependencies = [
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('CMake', '3.16.4'),
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('pkg-config', '0.29.2'),
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('archspec', '0.1.0', local_python_versionsuffix),
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]
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dependencies = [
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('Python', '3.8.2'),
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('libpng', '1.6.37'),
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('libjpeg-turbo', '2.0.4'),
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('netCDF', '4.7.4'),
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('GSL', '2.6'),
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('zlib', '1.2.11'),
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('gzip', '1.10'),
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('cURL', '7.69.1'),
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('HDF5', '1.10.6'),
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('tbb', '2020.1'),
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('PCRE', '8.44'),
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('libxml2', '2.9.10'),
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('FFmpeg', '4.2.2'),
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('Voro++', '0.4.6'),
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('kim-api', '2.1.3'),
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('Eigen', '3.3.7'),
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('yaff', '1.6.0', local_python_versionsuffix),
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('PLUMED', '2.6.0', local_python_versionsuffix),
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('ScaFaCoS', '1.0.1'),
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('VTK', '8.2.0', local_python_versionsuffix),
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]
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# To use additional custom configuration options, use the 'configopts' easyconfig parameter
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# See docs and lammps easyblock for more information.
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# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
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# configopts = " "
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# auto-enabled by easyblock
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# 'GPU' - if cuda package is present and kokkos is disabled
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# 'KOKKOS' - if kokkos is enabled (by default)
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#
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# not enabled (yet), needs more work/additional dependencies:
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# 'LATTE', - https://lammps.sandia.gov/doc/Build_extras.html#latte-package
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# 'MSCG', - https://lammps.sandia.gov/doc/Build_extras.html#mscg-package
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general_packages = [
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'ASPHERE', 'BODY', 'CLASS2', 'COLLOID', 'COMPRESS', 'CORESHELL', 'DIPOLE',
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'GRANULAR', 'KIM', 'KSPACE', 'MANYBODY', 'MC', 'MESSAGE', 'MISC',
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'MOLECULE', 'MPIIO', 'PERI', 'POEMS', 'PYTHON', 'QEQ', 'REPLICA', 'RIGID',
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'SHOCK', 'SNAP', 'SPIN', 'SRD', 'VORONOI',
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]
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# not enabled (yet), needs more work/additional dependencies:
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# ADIOS - https://lammps.sandia.gov/doc/Build_extras.html#user-adios-package
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# AWPMD - https://lammps.sandia.gov/doc/Build_extras.html#user-awpmd-package
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# QUIP - https://lammps.sandia.gov/doc/Build_extras.html#user-quip-package
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user_packages = [
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'ATC', 'BOCS', 'CGDNA', 'CGSDK', 'COLVARS', 'DIFFRACTION', 'DPD', 'DRUDE',
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'EFF', 'FEP', 'H5MD', 'LB', 'MANIFOLD', 'MEAMC', 'MESO', 'MGPT', 'MISC',
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'MOFFF', 'MOLFILE', 'NETCDF', 'PHONON', 'PLUMED', 'PTM', 'QTB', 'REAXC',
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'SCAFACOS', 'SMD', 'SMTBQ', 'SPH', 'TALLY', 'UEF', 'YAFF', 'VTK'
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]
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enhance_sanity_check = True
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# run short test case to make sure installation doesn't produce blatently incorrect results;
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# this catches a problem where having the USER-INTEL package enabled causes trouble when installing with intel/2019b
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sanity_check_commands = ["cd %(builddir)s && python lammps_vs_yaff_test_single_point_energy.py"]
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moduleclass = 'chem'

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