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31c8108e32
new file: o/OpenMX/OpenMX-3.9-foss-2022b.eb modified: p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb
50 lines
1.5 KiB
Plaintext
50 lines
1.5 KiB
Plaintext
# IT4Innovations
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# LK 2023
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name = 'OpenMX'
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version = '3.9'
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homepage = 'http://www.openmx-square.org/index.html'
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description = """OpenMX (Open source package for Material eXplorer) is a software
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package for nano-scale material simulations based on density functional
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theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic
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localized basis functions test.
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"""
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toolchain = {'name': 'foss', 'version': '2022b'}
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toolchainopts = {'usempi': True, 'openmp': True}
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source_urls = [
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'http://t-ozaki.issp.u-tokyo.ac.jp/openmx%(version).tar.gz',
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'http://www.openmx-square.org/bugfixed/21Oct17/'
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]
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sources = [
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{
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'filename': 'openmx%(version).tgz',
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'extract_cmd': 'mkdir -p %(builddir)s/openmx-%(version) && tar xzvf %s --strip-components=1 -C $_',
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},
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{
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'filename': 'patch%(version).9.tar.gz',
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'download_filename': 'patch%(version).9.tar.gz',
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'source_urls': ['http://www.openmx-square.org/bugfixed/21Oct17/']
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},
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]
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checksums = [
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'27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae', # openmx3.9.tar.gz
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'20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd3', # patch3.9.9.tar.gz
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]
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dependencies = [
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('LAPACK', '3.10.0'),
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('ELPA', '2022.05.001'),
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]
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# The third party packages should be installed separately and added as
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# dependencies. The exception is w90, which is force built
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buildopts = 'all'
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# parallel build tends to fail
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parallel = 1
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moduleclass = 'chem'
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