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31c8108e32
new file: o/OpenMX/OpenMX-3.9-foss-2022b.eb modified: p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb
60 lines
2.1 KiB
Plaintext
60 lines
2.1 KiB
Plaintext
# IT4Innovations
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# LK 2021
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easyblock = 'ConfigureMake'
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name = 'PLUMED'
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version = '2.7.3'
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homepage = 'https://www.plumed.org'
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description = """PLUMED is an open source library for free energy calculations in molecular systems which
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works together with some of the most popular molecular dynamics engines. Free energy calculations can be
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performed as a function of many order parameters with a particular focus on biological problems, using
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state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
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The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
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"""
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toolchain = {'name': 'fosscuda', 'version': '2020b'}
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toolchainopts = {'usempi': 'True'}
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source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
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sources = [SOURCE_TGZ]
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checksums = ['02899545d9d83a1391b80a202f243fde']
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dependencies = [
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('zlib', '1.2.11'),
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('GSL', '2.6'),
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('Python', '3.8.6'),
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# ('SciPy-bundle', '2020.11'),
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('Boost', '1.74.0'),
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]
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preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
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configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python '
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configopts += '--enable-boost_graph --enable-boost_serialization '
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configopts += '--enable-asmjit '
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prebuildopts = 'source sourceme.sh && '
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# make sure that ld.gold linker is used
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# required to work around problems like "ld: BFD (GNU Binutils) 2.30 assertion fail elf.c:3564"
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# (problem with intel build but maintain consistency between easyconfigs)
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buildopts = 'LD_RO="ld.gold -r -o"'
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# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed
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preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" '
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sanity_check_paths = {
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'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
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'dirs': [],
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}
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sanity_check_commands = ["python -c 'import plumed'"]
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modextrapaths = {
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'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
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'PLUMED_ROOT': 'lib/plumed',
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'PYTHONPATH': 'lib/plumed/python',
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}
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moduleclass = 'chem'
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