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new file: d/DFT-D4/DFT-D4-3.6.0-intel-2022b-Python-3.10.8.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb modified: d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb new file: f/Forge/Forge-23.0.2.eb new file: l/LAPACK/LAPACK-3.10.0-GCC-12.2.0.eb modified: p/PyTorch/PyTorch-1.11.0-fosscuda-2020b.eb modified: v/VASP/VASP-6.2.0-intel-2020b.eb new file: v/VASP/VASP-6.4.2-intel-2022b-DFT-D4.eb new file: w/Wannier90/Wannier90-3.1.0-intel-2022b-serial.eb
87 lines
2.9 KiB
Plaintext
87 lines
2.9 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = 'CMakeMake'
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name = 'DFTB+'
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version = '21.1'
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versionsuffix = '-Python-%(pyver)s-karolina'
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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': '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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'31d5a488843a05d8589a375307a2832c1fc938f9f7d830c45a062726659e7b0a',
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'9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823'
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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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]
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# Link to Arpack
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local_makeopts = ' 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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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+', '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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