diff --git a/Golden_Repo/p/PLUMED/PLUMED-2.8.1-intel-para-2022a.eb b/Golden_Repo/p/PLUMED/PLUMED-2.8.1-intel-para-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..f7c8f32884b7cf457635cabe83c6f0b0eec00cfa --- /dev/null +++ b/Golden_Repo/p/PLUMED/PLUMED-2.8.1-intel-para-2022a.eb @@ -0,0 +1,43 @@ +# by Ward Poelmans <wpoely86@gmail.com> + +easyblock = 'ConfigureMake' + +name = 'PLUMED' +version = '2.8.1' + +homepage = 'http://www.plumed.org' +description = """PLUMED is an open source library for free energy calculations in molecular systems which + works together with some of the most popular molecular dynamics engines. Free energy calculations can be + performed as a function of many order parameters with a particular focus on biological problems, using + state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. + The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. +""" + +toolchain = {'name': 'intel-para', 'version': '2022a'} +toolchainopts = {'usempi': 'True'} + +source_urls = ['https://github.com/plumed/plumed2/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['f56bc9266c8a47241385c595717c2734a9b67148a7f4122b808bc0733710173e'] + +dependencies = [ + ('zlib', '1.2.12'), + ('GSL', '2.7'), + ('libmatheval', '1.1.11'), +] + +preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" ' +configopts = ' --exec-prefix=%(installdir)s --enable-gsl --enable-modules=all' +prebuildopts = 'source sourceme.sh && ' + +sanity_check_paths = { + 'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT], + 'dirs': ['lib/plumed'] +} + +modextrapaths = { + 'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT, + 'PLUMED_ROOT': 'lib/plumed', +} + +moduleclass = 'chem'