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new file: a/ASE/ASE-3.21.1-intel-2020a.eb new file: c/CMake/CMake-3.18.4-GCCcore-9.3.0.eb new file: c/cURL/cURL-7.72.0-GCCcore-9.3.0.eb new file: e/Eigen/Eigen-3.3.8-GCCcore-9.3.0.eb new file: f/freetype/freetype-2.10.3-GCCcore-9.3.0.eb new file: g/GPAW-setups/GPAW-setups-0.9.20000.eb new file: g/GPAW/GPAW-21.1.0-intel-2020a-ASE-3.21.1.eb new file: g/GPAW/GPAW-21.1.0-intel-2020a-Py-3.7.eb new file: h/hypothesis/hypothesis-5.41.2-GCCcore-9.3.0.eb new file: i/iccifort/iccifort-2020.4.304.eb new file: l/libarchive/libarchive-3.4.3-GCCcore-9.3.0.eb new file: l/libjpeg-turbo/libjpeg-turbo-2.0.5-GCCcore-9.3.0.eb new file: m/matplotlib/matplotlib-3.3.3-intel-2020a.eb new file: n/NASM/NASM-2.15.05-GCCcore-9.3.0.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0.eb new file: p/Pillow/Pillow-8.0.1-GCCcore-9.3.0.eb new file: p/Python/Python-3.8.6-GCCcore-9.3.0.eb new file: p/pybind11/pybind11-2.6.0-GCCcore-9.3.0.eb new file: s/SQLite/SQLite-3.33.0-GCCcore-9.3.0.eb new file: s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020a.eb new file: s/spglib-python/spglib-python-1.16.0-intel-2020a.eb new file: t/Tkinter/Tkinter-3.8.6-GCCcore-9.3.0.eb
55 lines
1.7 KiB
Plaintext
55 lines
1.7 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = "PythonPackage"
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name = 'GPAW'
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version = '21.1.0'
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_aseversion = '3.21.1'
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versionsuffix = '-ASE-' + _aseversion
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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': '2020a'}
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toolchainopts = {'usempi': True, 'openmp': False}
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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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'96843b68e04bd1c12606036c9f99b0ddfa5e6ee08ce46835e6bb347a6bd560a3', # gpaw-21.1.0.tar.gz
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# GPAW-20.1.0-Add-Easybuild-configuration-files.patch
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'a12440bf63af70b891a63989b0f048bb8ebf4f60499020ea09259937f04cd042',
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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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('ASE', _aseversion),
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('libxc', '4.3.4'),
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('GPAW-setups', '0.9.20000', '', True),
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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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# required because we're building a Python package using Intel compilers on top of Python built with GCC.
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check_ldshared = 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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