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modified: archive/g/GROMACS/GROMACS-5.1.2-foss-2016a-hybrid-single-CUDA-7.5-PLUMED-2.3b.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2015b-hybrid-single-CUDA-7.5-PLUMED-2.2.1.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2015b-hybrid-single-cuda.eb modified: archive/g/GROMACS/GROMACS-5.1.2-intel-2016a-hybrid-single-cuda.eb modified: archive/p/PLUMED/PLUMED-2.3.0-foss-2016a.eb modified: e/EasyBuild/EasyBuild-4.1.0.eb modified: g/GROMACS/GROMACS-5.1.4-foss-2017a-hybrid-single-PLUMED.eb modified: l/libmatheval/libmatheval-1.1.8-foss-2017a.eb new file: o/OVITO/OVITO-3.0.0.628.eb new file: o/OVITO/OVITO-3.0.0.794-basic.eb modified: o/OpenMPI/OpenMPI-2.0.1-iccifort-2017.1.132-GCC-5.4.0-2.26.eb modified: o/OpenMPI/OpenMPI-2.0.1.eb modified: p/PSBLAS/PSBLAS-ext-1.0-4.eb modified: p/Py/Py-2.7.old.eb modified: p/pscom/pscom-5.0.48-1.eb modified: s/spGPU/spGPU-master.eb deleted: o/OVITO/OVITO-3.0.0.eb
47 lines
1.4 KiB
Plaintext
47 lines
1.4 KiB
Plaintext
# by Ward Poelmans <wpoely86@gmail.com>
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easyblock = 'ConfigureMake'
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name = 'PLUMED'
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version = '2.3.0'
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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 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': 'foss', 'version': '2016a'}
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toolchainopts = {'usempi': 'True'}
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source_urls = ['https://github.com/plumed/plumed2/archive/']
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sources = ['v%(version)s.tar.gz']
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dependencies = [
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('zlib', '1.2.8'),
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('GSL', '2.1'),
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('libmatheval', '1.1.8', '', True),
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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'
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prebuildopts = 'source sourceme.sh && '
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sanity_check_paths = {
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'files': [
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'bin/plumed',
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'lib/libplumedKernel.%s' %
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SHLIB_EXT,
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'lib/libplumed.%s' %
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SHLIB_EXT],
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'dirs': ['lib/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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}
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moduleclass = 'chem'
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