mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
modified: b/BAGEL/BAGEL-1.2.2-intel-2021b.eb
new file: d/DFTB+/DFTB+-21.1-intel-2021a.eb new file: d/DFTB+/DFTB+-22.1-intel-2020b-ARPACK.eb modified: d/DFTB+/DFTB+-22.1-intel-2020b.eb new file: e/ELSI/ELSI-2.6.4-intel-2020b.eb
This commit is contained in:
Jakub Kropacek
easybuild
parent
d744817af3
commit
d113176f30
@ -30,7 +30,7 @@ dependencies = [
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# Hack, because bagel-v1.1.1 uses outdated filenames:
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preconfigopts = 'sed -i "s|-gcc-mt||g" configure.ac && '
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preconfigopts += './autogen.sh && '
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preconfigopts += 'I_MPI_ICC=mpiicc MPICC=mpiicc I_MPI_CXX=mpigcc MPICXX=mpigcc CXXFLAGS="$CXXFLAGS -DNDEBUG -std=c++17 -lstdc++" '
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preconfigopts += 'I_MPI_ICC=mpiicc MPICC=mpiicc I_MPI_CXX=mpigcc MPICXX=mpigcc CXXFLAGS="$CXXFLAGS -DNDEBUG -std=c++98 -lstdc++" '
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configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc '
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sanity_check_paths = {
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82
d/DFTB+/DFTB+-21.1-intel-2021a.eb
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82
d/DFTB+/DFTB+-21.1-intel-2021a.eb
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@ -0,0 +1,82 @@
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easyblock = 'CMakeMake'
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name = 'DFTB+'
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version = '21.1'
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homepage = 'https://www.dftb-plus.info'
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description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
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It is based on the Density Functional Tight Binding (DFTB) method, containing
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almost all of the useful extensions which have been developed for the DFTB
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framework so far. Using DFTB+ you can carry out quantum mechanical simulations
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like with ab-initio density functional theory based packages, but in an
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approximate way gaining typically around two order of magnitude in speed."""
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toolchain = {'name': 'intel', 'version': '2021a'}
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toolchainopts = {'usempi': True, 'openmp': True, 'extra_fflags': '-I$(EBROOTDFTD3MINLIB)/include'}
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local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
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local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
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local_external_extract += ' --strip-components=1 -xzf %%s'
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source_urls = ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s']
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sources = [
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'dftbplus-%(version)s.tar.xz',
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{
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# Slater-Koster (slakos) data for testing
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'source_urls': ['https://github.com/dftbplus/testparams/archive'],
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'download_filename': '26439495c4b5b0d07be6ceec4dade3d149425465.tar.gz',
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'filename': 'slakos-data-%(version)s.tar.gz',
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'extract_cmd': local_external_extract % ('slakos', 'slakos'),
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},
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{
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# GBSA (gbsa) data for testing
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'source_urls': ['https://github.com/grimme-lab/gbsa-parameters/archive'],
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'download_filename': '6836c4d997e4135e418cfbe273c96b1a3adb13e2.tar.gz',
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'filename': 'gbsa-data-%(version)s.tar.gz',
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'extract_cmd': local_external_extract % ('gbsa', 'gbsa'),
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},
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]
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patches = [
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'%(name)s-%(version)s_use_dftd3_from_EB.patch',
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'%(name)s-%(version)s_fix_intel_omp_linking.patch',
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'%(name)s-%(version)s_drop_intel_failing_tests.patch',
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]
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checksums = [
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'8c1eb8a38f72c421e2ae20118a6db3a656fa84e8b180ef387e549a73ae77f970', # dftbplus-21.1.tar.xz
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'6f65da7b64ef255fd777de7a972c63f7fa8ed2041442823b2c601bc8f0e55d98', # slakos-data-21.1.tar.gz
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'd464f9f7b1883d1353b433d0c7eae2f5606af092d9b51d38e9ed15e072610a79', # gbsa-data-21.1.tar.gz
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'3bd33d8e90e8182f516f15fb8f79d01929a0778e324b33c5fabc7d70112e643a', # DFTB+-21.1_use_dftd3_from_EB.patch
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'e922b0d9360d342190c4496173f938c2cb89f0bd0499b2f71abcaf70dc8e5fe1', # DFTB+-21.1_fix_intel_omp_linking.patch
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'f0c0e248d567739010897e7a46e471b1e332568bb0f9c1c06fd1e762d3f81aa4', # DFTB+-21.1_drop_intel_failing_tests.patch
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]
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builddependencies = [
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('CMake', '3.20.1'),
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('pkg-config', '0.29.2'),
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]
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dependencies = [
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('Python', '3.9.5'),
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('SciPy-bundle', '2021.05'),
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('dftd3-lib', '0.9'),
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('ELSI', '2.7.1', '-PEXSI'),
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]
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build_shared_libs = True
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configopts = '-DWITH_MPI=1 -DWITH_DFTD3=1 -DWITH_ELSI=1 -DWITH_MBD=1 -DWITH_UNIT_TESTS=1 '
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configopts += '-DSCALAPACK_LIBRARY="$LIBSCALAPACK" '
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube',
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'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']],
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'dirs': ['lib/python%(pyshortver)s/site-packages']
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}
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sanity_check_commands = [("python -c 'import dptools'")]
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modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
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moduleclass = 'phys'
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91
d/DFTB+/DFTB+-22.1-intel-2020b-ARPACK.eb
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91
d/DFTB+/DFTB+-22.1-intel-2020b-ARPACK.eb
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@ -0,0 +1,91 @@
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# IT4Innovations
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# LK JK 2022
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easyblock = 'CMakeMake'
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name = 'DFTB+'
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version = '22.1'
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versionsuffix = '-ARPACK'
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homepage = 'https://www.dftb-plus.info'
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description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
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It is based on the Density Functional Tight Binding (DFTB) method, containing
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almost all of the useful extensions which have been developed for the DFTB
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framework so far. Using DFTB+ you can carry out quantum mechanical simulations
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like with ab-initio density functional theory based packages, but in an
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approximate way gaining typically around two order of magnitude in speed.
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This compilation is linked against the ARPACK library, and as such does not support
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MPI-parallelization.
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"""
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toolchain = {'name': 'intel', 'version': '2020b'}
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# AMD/intel cpu
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#toolchainopts = {'lowopt': True, 'optarch': False} # original
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'lowopt': True, 'optarch': False}
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local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
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local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
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local_external_extract += ' --strip-components=1 -xzf %%s'
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sources = [
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{
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# DFTB+ source code
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'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
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'download_filename': '%(version)s.tar.gz',
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'filename': SOURCE_TAR_GZ,
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},
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{
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# Slater-Koster (slakos) data for testing
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'source_urls': ['https://github.com/dftbplus/testparams/archive'],
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'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
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'filename': 'slakos-data-%(version)s.tar.gz',
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'extract_cmd': local_external_extract % ('slakos', 'slakos'),
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},
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]
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checksums = [
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'f0fc9a076aa2d7be03c31a3a845d8151fc0cc0b1d421e11c37044f78a42abb33', # DFTB+-22.1.tar.gz
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'9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823', # slakos-data-22.1.tar.gz
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]
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builddependencies = [
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('CMake', '3.18.4'),
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]
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dependencies = [
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# ('Python', '3.8.6'),
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# ('SciPy-bundle', '2020.11'),
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('arpack-ng', '3.8.0'),
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('dftd3-lib', '0.9.2', '', ('GCC', '10.2.0')),
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('tblite', '0.2.1'),
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]
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# Link to Arpack
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configopts = ' -DWITH_ARPACK=1 -DARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" -DARPACK_NEEDS_LAPACK=1'
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# Use DFTD3 from += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
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configopts += ' -DWITH_DFTD3=1 -DCOMPILE_DFTD3=0 -DDFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
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configopts += ' -DDFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
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# Link to tblite
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configopts += ' -DWITH_TBLITE=true '
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#buildopts = local_makeopts
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#runtest = 'test' + local_makeopts
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installopts = 'INSTALLDIR="%(installdir)s"'
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']],
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'dirs': []
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}
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#sanity_check_commands = [('python', '-c "import dptools"')]
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#modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
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moduleclass = 'phys'
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@ -1,5 +1,5 @@
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# IT4Innovations
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# LK 2022
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# LK JK 2022
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easyblock = 'CMakeMake'
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@ -16,7 +16,6 @@ approximate way gaining typically around two order of magnitude in speed."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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# AMD/intel cpu
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#toolchainopts = {'lowopt': True, 'optarch': False} # original
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'}
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@ -55,22 +54,19 @@ builddependencies = [
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dependencies = [
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# ('Python', '3.8.6'),
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# ('SciPy-bundle', '2020.11'),
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('arpack-ng', '3.8.0'),
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# ('arpack-ng', '3.8.0'),
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('dftd3-lib', '0.9.2', '', ('GCC', '10.2.0')),
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('ELSI', '2.6.4'),
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('tblite', '0.2.1'),
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]
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# Link to Arpack
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local_makeopts = ' WITH_MPI=1 WITH_ARPACK=1 ARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" ARPACK_NEEDS_LAPACK=1'
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# Use DFTD3 from EB
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local_makeopts += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
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local_makeopts += ' DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
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# Enable MPI parallelism and ELSI
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configopts = ' -DWITH_MPI=1 -DWITH_ELSI=1 '
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# Use DFTD3 from += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
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configopts += ' -DWITH_DFTD3=1 -DCOMPILE_DFTD3=0 -DDFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
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configopts += ' -DDFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
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# Link to tblite
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configopts = ' -DWITH_TBLITE=true '
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buildopts = local_makeopts
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#runtest = 'test' + local_makeopts
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configopts += ' -DWITH_TBLITE=1 '
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installopts = 'INSTALLDIR="%(installdir)s"'
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@ -79,8 +75,4 @@ sanity_check_paths = {
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'dirs': []
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}
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#sanity_check_commands = [('python', '-c "import dptools"')]
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#modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
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moduleclass = 'phys'
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37
e/ELSI/ELSI-2.6.4-intel-2020b.eb
Normal file
37
e/ELSI/ELSI-2.6.4-intel-2020b.eb
Normal file
@ -0,0 +1,37 @@
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# IT4Innovations
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# LK JK 2022
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name = 'ELSI'
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version = '2.6.4'
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homepage = 'https://wordpress.elsi-interchange.org/'
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description = """ELSI provides and enhances scalable, open-source software library solutions for
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electronic structure calculations in materials science, condensed matter physics, chemistry, and many other fields.
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ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory.
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The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
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"""
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toolchain = {'name': 'intel', 'version': '2020b'}
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toolchainopts = {'usempi': True, 'pic': True}
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source_urls = ['http://wordpress.elsi-interchange.org/wp-content/uploads/2020/11/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['e43fc12b4954ecd70813fcb45aaef39779f7d9bb5270bbc7246e88d92c8b1dc4']
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.7.1'),
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('CMake', '3.18.4'),
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]
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dependencies = [
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('ELPA', '2020.11.001'),
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# ('SLEPc', '3.13.3'),
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]
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# SLEPc and internal PEXSI can't coexist due to conflicting dependencies
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build_internal_pexsi = False
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runtest = True
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moduleclass = 'math'
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