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45 lines
1.3 KiB
Plaintext
45 lines
1.3 KiB
Plaintext
easyblock = 'ConfigureMake'
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name = 'almost'
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version = '2.1.0'
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homepage = 'http://www-almost.ch.cam.ac.uk/site'
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description = """all atom molecular simulation toolkit
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- is a fast and flexible molecular modeling environment
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that provides powerful and efficient algorithms for molecular
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simulation, homology modeling, de novo design and ab-initio
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calculations.
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"""
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toolchain = {'name': 'foss', 'version': '2016a'}
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# Sources checked out using svn
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# svn checkout svn://svn.code.sf.net/p/almost/code/ almost-code).
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# ALMOST 2.1 can be found in branches/almost-2.1
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# tar.gz file created from almost-2.1 directory and put to the
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# /easybuild/sources
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source_urls = ['http://www-almost.ch.cam.ac.uk/site/downloads']
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sources = [SOURCELOWER_TAR_GZ]
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builddependencies = [
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('ScaLAPACK', '2.0.2', '-OpenBLAS-0.2.15-LAPACK-3.6.0', ('gompi', '2016a')),
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('OpenBLAS', '0.2.15', '-LAPACK-3.6.0', ('GCC', '4.9.3-2.25')),
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('SQLite', '3.8.8.1'),
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('gzip', '1.6'),
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('Autotools', '20150215'),
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]
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configopts = 'CPPFLAGS="-I$EBROOTOPENMPI/include" '
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configopts += 'LDFLAGS="-L$EBROOTOPENMPI/lib -lmpi" '
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configopts += 'CXXFLAGS="-O3 -fPIC" CFLAGS="-O3 -fPIC" '
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configopts += '--enable-mpi '
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preconfigopts = 'autoreconf -fi && automake && '
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sanity_check_paths = {
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'files': ['bin/almost'],
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'dirs': []
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}
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moduleclass = 'bio'
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