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modified: g/GPAW/GPAW-23.9.1-intel-2022a.eb new file: g/glibc/glibc-2.29-GCCcore-12.2.0.eb modified: m/MRCC/MRCC-2023-08-intel-2021b.eb new file: m/MRCC/mrcc.2023-08-28.tar.gz new file: m/Meson/Meson-0.64.1-GCCcore-12.2.0-Python-3.10.8.eb new file: n/NSS/NSS-3.57-GCCcore-10.2.0.eb new file: o/OpenJPEG/OpenJPEG-2.5.0-GCCcore-12.2.0.eb modified: o/OpenMPI/OpenMPI-4.1.6-NVHPC-23.5-CUDA-12.2.0.eb new file: p/pkgconfig/pkgconfig-1.5.5-GCCcore-12.2.0-Python-3.10.8.eb new file: p/pkgconfig/pkgconfig-1.8.0-GCCcore-10.2.0-Python-3.8.6.eb new file: p/pkgconfig/pkgconfig-1.9.3-GCCcore-12.2.0-Python-3.10.8.eb new file: p/poppler/poppler-0.90.1-GCCcore-10.2.0.eb new file: p/poppler/poppler-0.90.1-GCCcore-12.2.0.eb modified: p/poppler/poppler-21.06.1-GCC-10.2.0.eb modified: q/Qt5/Qt5-5.14.2-GCCcore-10.2.0.eb new file: t/texinfo/texinfo-6.7-GCCcore-10.2.0.eb new file: t/texlive/texlive-20210325-GCCcore-10.2.0-test.eb new file: t/texlive/texlive-20210325-GCCcore-10.2.0-v2.eb modified: t/texlive/texlive-20210325-GCCcore-10.2.0.eb new file: t/texlive/texlive-20210325-GCCcore-12.2.0.eb
52 lines
1.5 KiB
Plaintext
52 lines
1.5 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = "PythonPackage"
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name = 'GPAW'
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version = '23.9.1'
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homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
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description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
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method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
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atom-centered basis-functions."""
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toolchain = {'name': 'intel', 'version': '2022a'}
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toolchainopts = {'usempi': True, 'openmp': True}
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source_urls = [PYPI_LOWER_SOURCE]
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sources = [SOURCELOWER_TAR_GZ]
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patches = [
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('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
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]
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checksums = [
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{'gpaw-23.9.1.tar.gz': '19a24840b876003528864b7a0b38fc0d456800b83b8666b1f724273660745b47'},
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{'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
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'2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
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]
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dependencies = [
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('Python', '3.10.4'),
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('SciPy-bundle', '2022.05'),
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('ASE', '3.22.1'),
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('libxc', '5.2.3'),
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('ELPA', '2021.11.001'),
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('PyYAML', '6.0'),
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('GPAW-setups', '0.9.20000', '', SYSTEM),
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]
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prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'
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preinstallopts = prebuildopts
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download_dep_fail = True
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use_pip = True
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sanity_pip_check = True
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sanity_check_paths = {
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'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-plot-parallel-timings',
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'-runscript', '-setup', '-upfplot']],
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'dirs': ['lib/python%(pyshortver)s/site-packages']
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}
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moduleclass = 'chem'
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