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123e29051e
new file: e/ELSI/ELSI-2.5.0-intel-2020b.eb new file: f/FFTW/FFTW-3.3.8-gompi-2020a-amd.eb new file: l/libGridXC/libGridXC-0.8.5-iimpi-2020b.eb new file: l/libPSML/libPSML-1.1.8-iccifort-2020.4.304.eb new file: l/libxc/libxc-4.3.4-intel-2020b.eb new file: p/PETSc/PETSc-3.12.4-intel-2020b.eb new file: s/SLEPc/SLEPc-3.13.3-intel-2020a-Python-3.8.6.eb new file: s/Siesta/Siesta-4.1-Max-1.2.0-intel-2020b.eb new file: s/Siesta/Siesta-4.1-b5-intel-2020b-test.eb new file: t/TotalView/TotalView-2021.2.14.eb new file: x/xmlf90/xmlf90-1.5.4-iccifort-2020.4.304.eb
40 lines
1.1 KiB
Plaintext
40 lines
1.1 KiB
Plaintext
# IT4Innovations
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# LK 2021
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easyblock = 'ConfigureMake'
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name = 'libGridXC'
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version = '0.8.5'
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homepage = 'https://launchpad.net/libgridxc'
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description = """A library to compute the exchange and correlation energy and potential in spherical (i.e. an atom)
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or periodic systems. It is based on SiestaXC."""
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toolchain = {'name': 'iimpi', 'version': '2020b'}
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source_urls = ['https://launchpad.net/libgridxc/trunk/0.8/+download/']
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sources = [SOURCELOWER_TGZ]
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checksums = ['66192e2d3379677d6687510915d7b24ffefeec96899b0bbf2adeec63a1d83c26']
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dependencies = [('libxc', '4.3.4')]
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skipsteps = ['configure', 'install']
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prebuildopts = "mkdir build && cd build && sh ../src/config.sh && "
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prebuildopts += "cp ../extra/fortran.mk . && "
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prebuildopts += "sed -i 's/=gfortran/=${F90}/' fortran.mk && "
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prebuildopts += "sed -i 's/=mpif90/=${MPIF90}/' fortran.mk && "
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prebuildopts += "export LIBXC_ROOT=$EBROOTLIBXC && "
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prebuildopts += "make clean && "
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buildopts = "WITH_LIBXC=1 WITH_MPI=1 PREFIX=%(installdir)s"
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parallel = 1
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sanity_check_paths = {
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'files': ['gridxc.mk', 'libxc.mk', 'lib/libGridXC.a'],
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'dirs': [],
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}
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moduleclass = 'chem'
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