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61 lines
2.5 KiB
Plaintext
61 lines
2.5 KiB
Plaintext
name = 'QuantumESPRESSO'
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version = '5.4.0'
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versionsuffix = '-hybrid'
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homepage = 'http://www.pwscf.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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toolchain = {'name': 'foss', 'version': '2016b'}
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toolchainopts = {'usempi': True, 'openmp': True}
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# this list was determined from QE 5.4.0 version release
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sources = [
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# Common source
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'espresso-%(version)s.tar.gz',
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'tddfpt-%(version)s.tar.gz',
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# Other sources
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'atomic-%(version)s.tar.gz',
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'neb-%(version)s.tar.gz',
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'PHonon-%(version)s.tar.gz',
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'pwcond-%(version)s.tar.gz',
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'xspectra-%(version)s.tar.gz',
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'PWgui-%(version)s.tar.gz',
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'EPW-%(version)s.tar.gz',
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'test-suite-%(version)s.tar.gz',
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'GWW-%(version)s.tar.gz',
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]
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source_urls = [
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'http://files.qe-forge.org/index.php?file=', # Almost all
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'http://www.qe-forge.org/gf/download/frsrelease/211/968/', # espresso-5.4.0.tar.gz
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# These will not be used because of the 404 signal not found from the
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# previous link.
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'http://www.qe-forge.org/gf/download/frsrelease/211/961/', # PWgui-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/956/', # tddfpt-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/954/', # atomic-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/959/', # neb-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/962/', # PHonon-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/960/', # pwcond-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/958/', # xspectra-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/969/', # EPW-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/963/', # test-suite-5.4.0.tar.gz
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'http://www.qe-forge.org/gf/download/frsrelease/211/957/', # GWW-5.4.0.tar.gz
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]
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# Hybrid option exists only for backward local_compatibility, use toolchain
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# option openmp instead.
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hybrid = True
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# Patch file to avoid the CPP problem generated by different OSes
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patches = ['QuantumESPRESSO-5.4.0_fix-f90rule-gfortran.patch']
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# packages included in 5.4.0 version of QE. We met errors when try to
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# include gipaw, yambo and someother packages.
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buildopts = 'all tddfpt neb xspectra ph '
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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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