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new file: g/GROMACS/GROMACS-2018.1-intel-2017c-double-PLUMED.eb new file: g/GSL/GSL-2.5-intel-2017c.eb new file: h/HyperQueue/HyperQueue-0.14.0.eb new file: i/intel/intel-2017c.eb new file: n/NECI/NECI-20220711-foss-2022a.eb modified: o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0.eb new file: p/PLUMED/PLUMED-2.4.2-intel-2017c.eb new file: q/QMCPACK/QMCPACK-3.16.0-foss-2022a-Python-3.10.4.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-forQMCPACK.eb
47 lines
1.4 KiB
Plaintext
47 lines
1.4 KiB
Plaintext
# IT4Innovations 2019
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easyblock = 'ConfigureMake'
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name = 'PLUMED'
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version = '2.4.2'
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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': 'intel', 'version': '2017c'}
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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', '1.2.11', '', True),
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('GSL', '2.5'),
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('libmatheval', '1.1.11', '', 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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