Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

{chem,tools}[GCCcore/13.3.0,foss/2024a] PLUMED v2.9.2, xxd v9.1.0785 #21722

Closed
Closed
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
55 changes: 55 additions & 0 deletions easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2024a.eb
Original file line number Diff line number Diff line change
@@ -0,0 +1,55 @@
easyblock = 'ConfigureMake'

name = 'PLUMED'
version = '2.9.2'

homepage = 'https://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': 'foss', 'version': '2024a'}
toolchainopts = {'usempi': 'True'}

source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
sources = [SOURCE_TGZ]
checksums = ['6fc23fe31074ad6b7a0eb9e2441fce5b3d92514d0d87206594c59c75e4c83d6e']

builddependencies = [
('xxd', '9.1.0785'),
('Cython', '3.0.10'),
]

dependencies = [
('zlib', '1.3.1'),
('GSL', '2.8'),
('Python', '3.12.3'),
('SciPy-bundle', '2024.05'),
('Boost', '1.85.0'),
]

preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python '
configopts += '--enable-boost_graph --enable-boost_serialization '
prebuildopts = 'source sourceme.sh && '

# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed
preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" '

sanity_check_paths = {
'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
'dirs': [],
}

sanity_check_commands = ["python -c 'import plumed'"]

modextrapaths = {
'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
'PLUMED_ROOT': 'lib/plumed',
'PYTHONPATH': 'lib/plumed/python',
}

moduleclass = 'chem'
34 changes: 34 additions & 0 deletions easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb
Original file line number Diff line number Diff line change
@@ -0,0 +1,34 @@
# Last contribution from the NIHR Biomedical Research Centre
# Guy's and St Thomas' NHS Foundation Trust and King's College London
# uploaded by J. Sassmannshausen

easyblock = 'MakeCp'

name = 'xxd'
version = '9.1.0785'

homepage = 'https://www.vim.org'
description = """xxd is part of the VIM package and this will only install xxd, not vim!
xxd converts to/from hexdumps of binary files."""

toolchain = {'name': 'GCCcore', 'version': '13.3.0'}

source_urls = ['https://github.com/vim/vim/archive/refs/tags']
sources = ['v%(version)s.tar.gz']
checksums = ['706214dd76c4b27f56b5332f43c5ed6d145d46307d0da4a8e161830c9c7be714']

builddependencies = [
('binutils', '2.42'),
]

start_dir = 'src/%(name)s'
files_to_copy = [(['%(name)s'], 'bin')]

sanity_check_paths = {
'files': ['bin/%(name)s'],
'dirs': [],
}

sanity_check_commands = ["%(name)s -h 2>&1 | grep -A 4 '^Usage:'"]

moduleclass = 'tools'
Loading