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60 lines
2.1 KiB
Plaintext
60 lines
2.1 KiB
Plaintext
name = 'QuantumESPRESSO'
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version = '5.4.0'
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versionsuffix = '-test'
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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': '2015g'}
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toolchainopts = {'usempi': True}
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# major part of this list was determined from espresso/install/plugins_list
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sources = [
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'espresso-%(version)s.tar.gz',
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'wannier90-1.2.tar.gz',
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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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# must be downloaded manually from
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# http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%2Acheckout%2A%2Ftags%2FQE-5.2.1%2Fespresso%2Farchive%2Fplumed-1.3-qe.tar.gz&revision=11758
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# gets updated without changes to filename, cfr. http://qe-forge.org/pipermail/q-e-commits/2015-June/007359.html
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# 'plumed-1.3-qe-r11758.tar.gz',
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'pwcond-%(version)s.tar.gz',
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'tddfpt-%(version)s.tar.gz',
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'want-2.5.1-base.tar.gz',
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'yambo-3.4.2.tgz',
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'xspectra-%(version)s.tar.gz',
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]
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# missing_sources = [
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# 'sax-2.0.3.tar.gz', # nowhere to be found
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#]
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# source_urls = [
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# 'http://files.qe-forge.org/index.php?file=', # all sources, except espresso*.tar.gz
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# 'http://qe-forge.org/gf/download/frsrelease/211/968/', # espresso-5.4.0.tar.gz
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# 'http://qe-forge.org/gf/download/frsrelease/153/618/', # want-2.5.1-base.tar.gz
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# 'http://qe-forge.org/gf/download/frsrelease/208/932/', # yambo-3.4.2.tgz
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#]
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patches = [
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'QuantumESPRESSO-%(version)s_yambo-fixes.patch',
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]
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dependency = [
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('Boost', '1.58.0', '-Python-2.7.9'),
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]
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# gipaw excluded due to: configure: error: Cannot local_compile against this version of Quantum-Espresso
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# add plumed and uncomment the lines in sources and checksums if the
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# package is downloaded manually
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buildopts = 'all' # plumed
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# parallel build tends to fail
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parallel = 1
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modluafooter = 'add_property("state","experimental")'
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moduleclass = 'chem'
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