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d113176f30
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
83 lines
3.4 KiB
Plaintext
83 lines
3.4 KiB
Plaintext
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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