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1516682ddf
new file: b/BoltzTraP2/BoltzTraP2-22.6.1-intel-2022a.eb modified: g/grace/grace-5.1.25-gompi-2022a.eb new file: n/netCDF/netCDF-4.9.0-iimpi-2022a.eb new file: p/pyFFTW/pyFFTW-0.13.0-intel-2022a.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-without-HDF5.eb new file: v/VTK/VTK-9.2.2-intel-2022a.eb
60 lines
2.0 KiB
Plaintext
60 lines
2.0 KiB
Plaintext
# IT4Innovations 2022
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# LK
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name = 'QuantumESPRESSO'
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version = '7.1'
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versionsuffix = '-without-HDF5'
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homepage = 'https://www.quantum-espresso.org'
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description = """Quantum ESPRESSO is an integrated suite of 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': '2022a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
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source_urls = [
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'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
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'https://github.com/dceresoli/qe-gipaw/releases/download/%(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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{
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'filename': 'q-e-qe-%(version)s.tar.gz',
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'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
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},
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'qe-gipaw-%(version)s.tar.gz',
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{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
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]
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checksums = [
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'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz
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'486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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]
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builddependencies = [('M4', '1.4.19')]
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dependencies = [
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# ('HDF5', '1.12.2'), # https://support.it4i.cz/Ticket/Display.html?id=41030
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('ELPA', '2021.11.001'),
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('libxc', '5.2.3'),
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]
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configopts = '-with-hdf5=no '
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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, and gipaw
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# which depends on qe source
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buildopts = 'all gwl xspectra couple epw gipaw 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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