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45 lines
1.5 KiB
Plaintext
45 lines
1.5 KiB
Plaintext
# IT4Innovations 2019
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name = 'QuantumESPRESSO'
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version = '6.4.1'
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homepage = 'https://www.quantum-espresso.org'
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description = """Quantum ESPRESSO is an integrated suite of local_computer codes
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for electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials
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(both norm-conserving and ultrasoft).
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"""
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toolchain = {'name': 'intel', 'version': '2017c'}
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toolchainopts = {'usempi': True, 'openmp': True}
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source_urls = [
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'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
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'https://github.com/wannier-developers/wannier90/archive/'
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]
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sources = [
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'qe-%(version)s_release_pack.tgz',
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{'filename': 'wannier90-3.0.0.tar.gz', 'download_filename': 'v3.0.0.tar.gz'},
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]
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patches = [('backports-%(version)s.diff', 'qe-%(version)s')]
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checksums = [
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'a9b19cf620656d89a83c1abdf87fbfd66a7d011e6153fa6db2dc207bf25f138a', # qe-6.4.1_release_pack.tgz
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'f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b', # wannier90-3.0.0.tar.gz
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'f49c9c9300f25364275e6f38f39125769c2ff7d384bd1cf12e75c6d1ea88c554', # backports-6.4.1.diff
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]
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dependencies = [
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('HDF5', '1.10.5'),
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('ELPA', '2018.11.001'),
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('libxc', '4.3.4'),
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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 gwl xspectra couple epw w90'
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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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