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new file: i/impi/impi-2021.4.0-intel-compilers-2021.4.0.eb new file: m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1.tar.gz new file: p/Paraver/Paraver-4.10.0-foss-2021a.eb new file: p/PySCF/PySCF-2.0.1-foss-2021a.eb modified: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb.old new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2021a.eb modified: r/R/R-4.1.0-foss-2021a.eb new file: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb
55 lines
1.9 KiB
Plaintext
55 lines
1.9 KiB
Plaintext
# JK 2022
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name = 'QuantumESPRESSO'
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version = '7.0'
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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': '2021a'}
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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'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True}
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
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source_urls = [
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'https://github.com/QEF/q-e/releases/download/qe-%(version)s.0/',
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'https://github.com/dceresoli/qe-gipaw/archive/',
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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-ReleasePack.tgz',
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{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(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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'268ec506f88c56ba4e9b691c1e81e33a6ad7949f857f1c6c32197f9c2af2a957', # qe-%(version)s-ReleasePack.tgz
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'71b83c7ffaf98e111e2cb0b3fe6da0084c07f0f4f9e641046142924568e96802', # qe-gipaw-%(version)s.tar.gz
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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]
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dependencies = [
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('HDF5', '1.10.7'),
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('ELPA', '2021.05.001'),
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('libxc', '5.1.5'),
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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, 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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