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0993e12984
new file: g/GDRCopy/GDRCopy-2.1-GCCcore-10.2.0-CUDA-11.6.0.eb new file: h/hwloc/hwloc-1.11.6-GCCcore-12.2.0.eb new file: m/MVAPICH2/MVAPICH2-2.2-GCC-9.3.0.eb new file: o/OpenMPI/OpenMPI-2.1.0-GCC-12.2.0.eb modified: o/OpenMX/OpenMX-3.9-foss-2022b.eb modified: u/UCX/UCX-1.12.0-GCC-10.2.0-CUDA-11.6.0.eb
65 lines
2.0 KiB
Plaintext
65 lines
2.0 KiB
Plaintext
# IT4Innovations
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# LK 2023
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name = 'OpenMX'
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version = '3.9'
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easyblock = 'MakeCp'
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homepage = 'http://www.openmx-square.org/index.html'
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description = """OpenMX (Open source package for Material eXplorer) is a software
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package for nano-scale material simulations based on density functional
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theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic
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localized basis functions test.
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"""
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toolchain = {'name': 'foss', 'version': '2022b'}
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toolchainopts = {'usempi': True, 'openmp': True}
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source_urls = [
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'https://www.openmx-square.org/',
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'http://www.openmx-square.org/bugfixed/21Oct17/'
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]
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sources = [
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{
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'filename': 'openmx3.9.tar.gz',
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'extract_cmd': 'mkdir -p %(builddir)s/openmx3.9 && tar xzvf %s --strip-components=1 -C $_',
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},
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{
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'filename': 'patch3.9.9.tar.gz',
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'download_filename': 'patch%(version).9.tar.gz',
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'source_urls': ['http://www.openmx-square.org/bugfixed/21Oct17/']
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},
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]
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checksums = [
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'27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae2', # openmx3.9.tar.gz
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'20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd38', # patch3.9.9.tar.gz
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]
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dependencies = [
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('LAPACK', '3.10.0'),
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('ELPA', '2022.05.001'),
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('FFTW', '3.3.10'),
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('OpenMPI', '4.1.4'),
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]
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files_to_copy = [
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('%(sourcepath)s/patch3.9.9.tar.gz', '%(builddir)s/openmx3.9/source'),
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('%(sourcepath)s/kpoint.in', '%(sourcepath)s/openmx3.9/work')
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]
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#build_cmd = 'cd %(builddir)s/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && make CFLAGS="-O3 -no-prec-div -fopenmp"'
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build_cmd = 'cd /dev/shm/easybuild/build/OpenMX/3.9/foss-2022b/openmx3.9/source && sed -i "s/-xHOST//g" makefile && sed -i "s/-ip//g" makefile && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"'
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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
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#buildopts = 'all'
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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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