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new file: g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb new file: l/LAMMPS/LAMMPS-20200505-intel-2020a.eb
57 lines
1.9 KiB
Plaintext
57 lines
1.9 KiB
Plaintext
# JH 2020
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easyblock = "PythonPackage"
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name = 'GPAW'
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version = '20.1.0'
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versionsuffix = '-Py-3.7'
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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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('GPAW-20.1.0-Wrap-pragma-omp-simd-in-ifdef-_OPENMP-blocks.patch', 1),
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]
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checksums = [
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'c84307eb9943852d78d966c0c8856fcefdefa68621139906909908fb641b8421', # gpaw-20.1.0.tar.gz
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# GPAW-20.1.0-Add-Easybuild-configuration-files.patch
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'1231ef113f8c46c1f37bf4e544d792fd75dd8965053f792cac5794cb84af8276',
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# GPAW-20.1.0-Wrap-pragma-omp-simd-in-ifdef-_OPENMP-blocks.patch
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'bf0e0179ce9261197a10a3a934ce3a8d46489b635a3130a5ceb2fe0fee67bb14',
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]
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# libvdwxc is not a dependency of the intel build, as it is incompatible with the Intel MKL.
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dependencies = [
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('Py', '3.7', '', True),
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('scipy', '1.3.3', versionsuffix, True),
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('ASE', '3.18.1', versionsuffix, True),
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('libxc', '4.3.4'),
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('GPAW-setups', '0.9.9672', '', 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', '-mpisim', '-plot-parallel-timings',
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'-runscript', '-setup', '-upfplot']],
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'dirs': ['lib/python3.7/site-packages']
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}
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moduleclass = 'chem'
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