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new file: a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb new file: c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb new file: d/DFTB+/DFTB+-23.1-intel-2022a.eb new file: d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb new file: e/ELPA/ELPA-2022.05.001-intel-2022b.eb new file: e/ELSI/ELSI-2.9.1-intel-2022a.eb new file: h/HDF5/HDF5-1.10.3-foss-2022b.eb new file: h/HDF5/HDF5-1.10.3.patch new file: m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb new file: m/medfile/medfile-4.1.1-foss-2021b.eb new file: m/medfile/medfile-4.1.1-foss-2022b.eb new file: o/ORCA/ORCA-5.0.3-foss-2022a.eb new file: o/ORCA/ORCA-5.0.3-foss-2022b.eb new file: o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb new file: o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb new file: p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb new file: p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb new file: p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb new file: s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb new file: t/tblite/tblite-0.3.0-intel-2022a.eb new file: t/tblite/tblite-0.3.0-intel-2022b.eb new file: x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb
83 lines
2.8 KiB
Plaintext
83 lines
2.8 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'CMakeMake'
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name = 'DFTB+'
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version = '23.1'
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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': '2022a'}
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# AMD/intel cpu
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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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'e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345', # DFTB+-23.1.tar.gz
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'9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823', # slakos-data-23.1.tar.gz
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]
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builddependencies = [
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('CMake', '3.24.3'),
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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', '11.3.0')),
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# ('ELSI', '2.9.1'),
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('tblite', '0.3.0'),
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('arpack-ng', '3.8.0'),
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]
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# ELSI or Arpack
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# Enable MPI parallelism and ELSI
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#configopts = ' -DWITH_MPI=0 -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$EBROOTDFTD3MINLIB/lib -ldftd3"'
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# Link to tblite
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configopts += ' -DWITH_TBLITE=1 '
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# Link to Arpack
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configopts += ' -DWITH_ARPACK=1 -DARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" -DARPACK_NEEDS_LAPACK=1'
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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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moduleclass = 'phys'
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