mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
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78 lines
2.9 KiB
Plaintext
78 lines
2.9 KiB
Plaintext
# IT4Innovations
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# LK 2023
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# BS edit
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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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('OpenBLAS', '0.3.21'),
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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 && sed -i "s/-qopenmp/-fopenmp/g" makefile && sed -i "s/-no-prec-div//g" makefile && make CFLAGS="-O3 -fopenmp"'
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#build_cmd = 'cd %(builddir)s/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 && sed -i "s|-I/opt/intel/mkl/include/fftw|-I/apps/all/FFTW/3.3.10-GCC-12.2.0/include|g" makefile && sed -i "s|-I./elpa-2018.05.001|-I/apps/all/ELPA/2022.05.001-foss-2022b/include|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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build_cmd = 'cd %(builddir)s/openmx3.9/source && make'
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buildopts = 'CFLAGS="-O3 -fopenmp" \
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FCFLAGS="-O3 -fopenmp -fno-range-check -fdefault-real-8 -fdefault-double-8 -fallow-argument-mismatch" \
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CC="mpicc -O3 -fopenmp -I/apps/all/FFTW/3.3.10-GCC-12.2.0/include" \
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FC="mpif90 -O3 -fopenmp" \
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LIBS="-L/apps/all/OpenBLAS/0.3.21-GCC-12.2.0/lib -lopenblas -L/apps/all/FFTW/3.3.10-GCC-12.2.0/lib -lfftw3 -L/apps/all/ELPA/2022.05.001-foss-2022b/lib -lelpa -lpthread -lm -ldl" \
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MPIFC=mpif90 \
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MPICC=mpicc'
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# parallel build tends to fail
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parallel = 0
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moduleclass = 'chem'
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