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modified: d/Dakota/Dakota-6.15.0-intel-2021b.eb new file: e/Extrae/Extrae-3.8.3-gompi-2021a.eb new file: f/FoX/FoX-4.1.2-intel-2020b.eb new file: g/GROMACS/GROMACS-2022-fosscuda-2020b.eb new file: h/HDF5/HDF5-1.10.7-gompi-2021a.eb new file: l/libxc/libxc-5.1.3-intel-2020b.eb new file: p/PLUMED/PLUMED-2.8.0-fosscuda-2020b.eb modified: p/Paraver/Paraver-4.10.0-foss-2021a.eb new file: q/QMCPACK/QMCPACK-3.14.0-foss-2021a-Python-3.9.5.eb new file: q/QMCPACK/QMCPACK-3.14.0-intel-2020b-Python-3.8.6-test.eb new file: q/QMCPACK/QMCPACK-3.14.0-intel-2020b-Python-3.8.6.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2020b-forQMCPACK.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2020b-test.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-intel-2020b-forQMCPACK-fix-UtilXlib-Makefile-tab.patch new file: s/SDE/SDE-9.0.0.eb
74 lines
2.3 KiB
Plaintext
74 lines
2.3 KiB
Plaintext
# JK 2022
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# to get the source code, clone
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# https://github.com/QMCPACK/qmcpack.git
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# and run the appropriate download and patch script from
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# qmcpack/external_codes/quantum_espresso/
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#
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# CHANGELOG
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# see https://github.com/QMCPACK/qmcpack/issues/3967
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# CMake is necessary for the pw2qmcpack
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# w90 is downloaded automatically using git remote+https when using CMake
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# gipaw does not build using CMake
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easyblock = 'CMakeMake'
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name = 'QuantumESPRESSO'
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version = '7.0'
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versionsuffix = '-forQMCPACK'
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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': '2020b'}
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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/dceresoli/qe-gipaw/archive/',
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]
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sources = [
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'qe-%(version)s-forQMCPACK.tar.gz',
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{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'},
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]
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checksums = [
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'7d0acd3f4da673de2b8de868ad641fe7feeb9d541ebb923706142bb9205b9915', # qe-%(version)s-forQMCPACK.tar.gz
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'71b83c7ffaf98e111e2cb0b3fe6da0084c07f0f4f9e641046142924568e96802', # qe-gipaw-%(version)s.tar.gz
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]
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patches = ['QuantumESPRESSO-intel-2020b-forQMCPACK-fix-UtilXlib-Makefile-tab.patch']
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builddependencies = [
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('git', '2.33.1', '-nodocs', ('GCCcore', '11.2.0')),
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('CMake', '3.20.1'),
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]
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dependencies = [
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('HDF5', '1.10.7'),
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('ELPA', '2020.11.001'),
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('libxc', '5.1.3'),
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]
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# explicitely enable pw2qmcpack
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configopts = ' -DQE_ENABLE_PW2QMCPACK=ON '
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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
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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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