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new file: g/GROMACS/GROMACS-2018.1-intel-2017c-double-PLUMED.eb new file: g/GSL/GSL-2.5-intel-2017c.eb new file: h/HyperQueue/HyperQueue-0.14.0.eb new file: i/intel/intel-2017c.eb new file: n/NECI/NECI-20220711-foss-2022a.eb modified: o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0.eb new file: p/PLUMED/PLUMED-2.4.2-intel-2017c.eb new file: q/QMCPACK/QMCPACK-3.16.0-foss-2022a-Python-3.10.4.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-forQMCPACK.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 = '7.1'
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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': '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'}
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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.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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{'qe-7.1.tar.gz': 'feacdbc67d084d55df464f989a916f20dfe11a50ccfda782573cdeed4fab3d3a'},
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{'qe-gipaw-7.1.tar.gz': '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513'},
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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', '2.36.0', '-nodocs', ('GCCcore', '11.3.0')),
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('CMake', '3.23.1'),
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]
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dependencies = [
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('HDF5', '1.12.2'),
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('ELPA', '2021.11.001'),
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('libxc', '5.2.3'),
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]
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# pw2qmcpack has native support since 7.1
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configopts = '-DQE_ENABLE_PLUGINS=pw2qmcpack '
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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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