From 3266a9cde3a41243f803ea0a0869439b301278c8 Mon Sep 17 00:00:00 2001
From: maxim-masterov <maxim.vadimovich@gmail.com>
Date: Wed, 23 Oct 2024 00:08:06 +0200
Subject: [PATCH] Add plumed and xxd

---
 .../p/PLUMED/PLUMED-2.9.2-foss-2024a.eb       | 55 +++++++++++++++++++
 .../x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb      | 34 ++++++++++++
 2 files changed, 89 insertions(+)
 create mode 100644 easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2024a.eb
 create mode 100644 easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb

diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2024a.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2024a.eb
new file mode 100644
index 00000000000..e72a0ce5b77
--- /dev/null
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2024a.eb
@@ -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'
diff --git a/easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb b/easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb
new file mode 100644
index 00000000000..79e525179cd
--- /dev/null
+++ b/easybuild/easyconfigs/x/xxd/xxd-9.1.0785-GCCcore-13.3.0.eb
@@ -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'