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45 lines
1.3 KiB
Plaintext
45 lines
1.3 KiB
Plaintext
easyblock = 'ConfigureMake'
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name = 'PLUMED'
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version = '2.1.3'
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homepage = 'http://www.plumed-code.org'
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description = """PLUMED is an open source library for free energy calculations
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in molecular systems which works together with some of the most popular molecular
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dynamics engines. Free energy calculations can be performed as a function of many
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order parameters with a particular focus on biological problems, using state of
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the art methods such as metadynamics, umbrella sampling and Jarzynski-equation
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based steered MD. The software, written in C++, can be easily interfaced with
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both fortran and C/C++ codes.
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"""
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toolchain = {'name': 'foss', 'version': '2015g'}
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source_urls = [
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'https://drive.google.com/file/d/0Bz_0by6-gq6BQWx5UEpkVURKNkk/view?usp=drive_web']
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sources = [SOURCELOWER_TGZ]
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#patches = ['PLUMED_configure_MPI.patch']
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preconfigopts = "export CXX=mpic++ && "
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configopts = 'CPPFLAGS="-I$EBROOTALMOST/include/almost -I$EBROOTOPENMPI/include" '
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configopts += 'LDFLAGS="-L$EBROOTALMOST/lib -L$EBROOTSCALAPACK/lib -L$EBROOTOPENMPI/lib -L$EBROOTOPENBLAS/lib -ldl -lscalapack -lopenblas -lmpi -lrt" '
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configopts += '--enable-mpi --enable-almost '
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dependencies = [
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('almost', '2.1.0'),
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('libmatheval', '1.1.8')
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]
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sanity_check_paths = {
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'files': ['bin/plumed'],
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'dirs': []
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}
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skipsteps = ['test']
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parallel = 1
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moduleclass = 'bio'
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