sync with develop (20240619)

RELEASE_NOTES

@@ -3,10 +3,130 @@ For more detailed information, please see the git log.
 
 These release notes can also be consulted at https://docs.easybuild.io/en/latest/Release_notes.html.
 
-The latest version of easybuild-easyconfig provides 19,487 easyconfig files, for 3,470 different software packages,
+The latest version of easybuild-easyconfig provides 19,985 easyconfig files, for 3,552 different software packages,
 incl. 40 different (compiler) toolchains.
 
 
+v4.9.2 (12 June 2024)
+---------------------
+
+update/bugfix release
+
+- added easyconfigs for foss/2024.05 toolchain (candidate for foss/2024a) (#20646)
+- added example easyconfig files for 82 new software packages:
+  - AEDT (#20357), amdahl (#20346), AMGX (#20255), assembly-stats (#20281), Bio-FeatureIO (#20461),
+    bitshuffle (#20661), Cassiopeia (#20289), CCCL (#20255), charm-gems (#20327), CheckM2 (#20399),
+    chromVARmotifs (#20402), cmph (#20278), COMEBin (#20717), Compass (#20500), ctffind5 (#20669), currentNe (#20791),
+    CVX (#20231), deepfold (#20247), dotNET-Core (#20256), EasyMocap (#20446), ensmallen (#20485), EVcouplings (#20744),
+    Faiss (#19669), FDMNES (#20321), gnupg-bundle (#20406), grpcio (#20191), hatch-jupyter-builder (#20606),
+    hevea (#20597), HiGHS (#20186), hmmcopy_utils (#20472), HOMER (#20590), ICON (#20573), jiter (#20746),
+    LangChain (#20746), langchain-anthropic (#20746), libabigail (#20539), libbraiding (#20655), libhomfly (#20482),
+    libsupermesh (#20470), LIBSVM-MATLAB (#20752), Lightning (#19964), lil-aretomo (#20696), makefun (#20619),
+    MetalWalls (#20403), MICOM (#20186), ml-collections (#20247), ml_dtypes (#20707), mlpack (#20485), MOFA2 (#20538),
+    mumott (#20719), nvitop (#20512), ocamlbuild (#20552), optiSLang (#20320), orthAgogue (#20278), pdf2docx (#20416),
+    planarity (#20753), plantri (#20467), plmc (#20744), PortAudio (#20307), premailer (#20348), ProteinMPNN (#20705),
+    PRRTE (#20698), PSM2 (#20496), PyAEDT (#20357), pybind11-stubgen (#20518), PyEXR (#19983), pyGAM (#20385),
+    PyHMMER (#20544), pyseer (#20502), PyVista (#20649), qmflows (#20384), SciTools-Iris (#20767), SCReadCounts (#20455),
+    SDL2_gfx (#20466), subunit (#20412), TF-COMB (#20666), tiktoken (#20336), TorchIO (#20648), t-SNE-CUDA (#19669),
+    VAMPIRE-ASM (#20368), wfdb (#20521), WGDgc (#20367)
+- added additional easyconfigs for various supported software packages, including:
+  - 4ti2 1.6.10, AFNI 24.0.02, Autoconf 2.72, Autotools 20231222, adjustText 1.1.1, aiohttp 3.9.5, alevin-fry 0.9.0,
+    alsa-lib 1.2.9, atropos 1.1.32, autopep8 2.2.0, BCFtools 1.19, BLIS 1.0, BWA 0.7.18, Boost 1.85.0, bcrypt 4.1.3,
+    binutils 2.42, bokeh 3.4.1, CGAL 5.6.1, CREST 3.0.1, CellRanger-ARC 2.0.2, CellRanger 8.0.1, CellRank 2.0.2,
+    Clang 17.0.6, CoCoALib 0.99850, Cython 3.0.10, cURL 8.7.1, cffi 1.16.0, code-server 4.89.1,
+    configurable-http-proxy 4.6.1, coverage 7.4.4, cpio 2.15, cppyy 3.1.2, cysignals 1.11.4, Doxygen 1.11.0,
+    dask-labextension 7.0.0, dask 2024.5.1, deal.II 9.5.2, dorado 0.5.3, dotNET-Core 8.0.203, E-ANTIC 2.0.2,
+    ECL 24.5.10, ESPResSo 4.2.2, eclib 20240408, expat 2.6.2, FLTK 1.3.9, FMM3D 1.0.4, FlexiBLAS 3.4.4, f90wrap 0.2.13,
+    fgbio 2.2.1, fontconfig 2.15.0, freetype-py 2.4.0, GAMESS-US 20220930-R2 + 20230930-R2, GCC 13.3.0 + 14.1.0,
+    GDB 14.2, GDRCopy 2.4.1, GOATOOLS 1.4.5, GTDB-Tk 2.4.0, Giza 1.4.1, gc 8.2.6, gcloud 472.0.0, gemmi 0.6.5,
+    gettext 0.22.5, giac 1.9.0-99, git 2.45.1, gmsh 4.12.2, gsutil 5.29, HDDM 0.9.9, HTSlib 1.19.1, HyPhy 2.5.60,
+    h5py 3.11.0, hwloc 2.10.0, ICU 75.1, IOR 4.0.0, imagecodecs 2024.1.1, imgaug 0.4.1, ipympl 0.9.4,
+    Jupyter-bundle 20240522, JupyterHub 4.1.5, JupyterLab 4.2.0, JupyterNotebook 7.2.0, jupyter-matlab-proxy 0.12.2,
+    jupyter-resource-usage 1.0.2, jupyter-rsession-proxy 2.2.0, jupyter-server-proxy 4.1.2, jupyter-server 2.14.0,
+    Kalign 3.4.0, KrakenUniq 1.0.4, kallisto 0.50.1, LAPACK 3.12.0, libarchive 3.7.4, libde265 1.0.15, libdeflate 1.20,
+    libdwarf 0.9.2, libfabric 1.21.0, libffi 3.4.5, libgcrypt 1.10.3, libgpg-error 1.48, libheif 1.17.6, libidn2 2.3.7,
+    libnsl 2.0.1, libpciaccess 0.18.1, libpng 1.6.43, libuv 1.48.0, libxml2 2.12.7, line_profiler 4.1.2, MATSim 15.0,
+    MDTraj 1.9.9, Mako 1.3.5, Meson 1.4.0, MetaMorpheus 1.0.5, Molpro 2024.1.0, MuJoCo 3.1.4, matlab-proxy 0.18.1,
+    mold 2.31.0, mpmath 1.3.0, NASM 2.16.03, NanoPlot 1.42.0, Nextflow 24.04.2, Ninja 1.12.1, nanoget 1.19.1,
+    napari 0.4.19.post1, nauty 2.8.8, ncurses 6.5, nghttp2 1.58.0, nghttp3 1.3.0, nglview 3.1.2, ngtcp2 1.2.0,
+    nodejs 20.13.1, numactl 2.0.18, nvtop 3.1.0, OCaml 5.1.1, OSU-Micro-Benchmarks 7.4, OpenBLAS 0.3.27, OpenMPI 5.0.3,
+    PARI-GP 2.15.5, PCRE2 10.43, PMIx 5.0.2, Perl 5.38.2, PhyML 3.3.20220408, PnetCDF 1.13.0, PyAMG 5.1.0,
+    PyQtGraph 0.13.7, PyTorch-Geometric 2.5.0, PyTorch-bundle 2.1.2, PycURL 7.45.3, Pysam 0.22.0, Python 3.12.3,
+    p11-kit 0.25.3, p4est 2.8.6, parallel 20240322, pauvre 0.2.3, petsc4py 3.20.3, pkgconf 2.2.0, plc 3.10, polars 0.20.2,
+    poppler 24.04.0, psutil 5.9.8, py3Dmol 2.1.0, pybedtools 0.9.1, pygame 2.5.2, pyiron 0.5.1, pyro-ppl 1.9.0,
+    python-mujoco 3.1.4, ROOT 6.30.06, RPostgreSQL 0.7-6, RStudio-Server 2023.12.1+402, Rtree 1.2.0, Rust 1.78.0,
+    SAMtools 1.19.2, SCOTCH 7.0.4, SDL2_image 2.8.2, SDL2_mixer 2.8.0, SDL2_ttf 2.22.0, SQLite 3.45.3, SWIG 4.2.1,
+    SentencePiece 0.2.0, Seurat 5.1.0, SeuratDisk 20231104, SimNIBS 4.0.1, Singular 4.4.0, Spack 0.21.2, Squidpy 1.4.1,
+    SymEngine-python 0.11.0, SymEngine 0.11.2, sbt 1.6.2, scikit-build-core 0.9.3, scikit-learn 1.4.2, TOBIAS 0.16.1,
+    Tcl 8.6.14, TensorFlow 2.15.1, Transformers 4.39.3, texlive 20230313, tmux 3.4, tokenizers 0.15.2, 0.2.5.20231120,
+    tornado 6.4, UCC 1.3.0, UCX 1.16.0, util-linux 2.40, VSCode 1.88.1, Valgrind 3.23.0, VisPy 0.14.1, wget 1.24.5,
+    XZ 5.4.5, xorg-macros 1.20.1, xprop 1.2.7, xtb 6.7.0, xxd 9.1.0307, yaml-cpp 0.8.0, zarr 2.17.1, zfp 1.0.1,
+    zlib-ng 2.1.6, zlib 1.3.1, zstd 1.5.6
+- minor enhancements, including:
+  - add missing (optional) dependency pyproject-metadata to scikit-build-core (#20391)
+  - add hatch-requirements-txt extension to hatchling easyconfigs (#20389)
+  - install pkg-config files for ncurses 6.4 when using GCCcore toolchain (#20405)
+  - use regular 'configure' instead of wrapper script for recent UCX easyconfigs (#20428)
+  - add RISC-V support to UCX 1.15.0 (#20429), UCC 1.2.0 (#20432), BLIS 0.9.0 (#20468), PAPI 7.1.0 (20659)
+  - add extensions to R-bundle-CRAN v2023.12: cmna (#20445), rhandsontable (#20614), XBRL (#20506)
+  - add checksum for RISC-V version to easyconfig for Java 21.0.2 (#20495)
+  - remove 'TORCHVISION_INCLUDE' from PyTorch-bundle easyconfigs, now handled by custom easyblock for torchvision (#20504)
+  - add dependencies required for GUI in Cellpose 2.2.2 easyconfigs (#20620)
+  - add 'build_info_msg' about kernel modules to GDRCopy (#20641)
+  - build both static and shared libs for Brotli 1.1.0 (#20757)
+- various bug fixes, including:
+  - add missing dependencies for funannotate (#17690)
+  - fix path to SuiteSparse include/lib in easyconfig for CVXopt v1.3.1 (#20232)
+  - fix Highway 1.0.3 on some systems by disabling 'AVX3_DL' (#20298)
+  - replace incorrect scikit-bio 0.5.9 with scikit-bio 0.6.0 as dependency for scCODA (#20300)
+  - add alternate checksum to OpenMolcas v23.06 (#20301)
+  - change arrow-R dependency of Bioconductor v3.18 to v14.0.1 (which depends on required matching Arrow v14.0.1) (#20324)
+  - fix hardcoded '/bin/mv' path in Rhdf5lib extension included in R-bundle-Bioconductor v3.16 + v3.18 (#20378)
+  - remove dependency on HDF5 in recent Bioconductor easyconfigs (#20379)
+  - make sure that libjpeg-turbo libraries are installed in 'lib' subdirectory (#20386)
+  - add patch for Libint 2.7.2 to fix compiler error with glibc >= 2.34 (#20396)
+  - use 'bash' rather than 'sh' to run PLINK-2.00a3.7 tests (#20404)
+  - add patch to fix 'UNPACK-OPAL-VALUE: UNSUPPORTED TYPE 33 FOR KEY' error in OpenMPI 4.1.5 (#20422)
+  - add patch to increase compatibility with AVX512 platforms for bwa-mem2 v2.2.1 (#20434)
+  - add patch for GROMACS 2024.1 to fix filesystem race in tests (#20439)
+  - demote poetry to build dependency for nanocompore (#20453)
+  - add patch to fix CVE-2024-27322 in R v3.6.x (#20464), v4.0.x (#20463), and v4.1.x + v4.2.x + v4.3.x (#20462)
+  - disable test that fetches from the web for torchtext extension in PyTorch-bundle v2.1.2 (#20484)
+  - fix sanity check paths for JupyterLab 4.0.5 (#20514)
+  - fix detection of CC/CXX compilers for 'wmake' in OpenFOAM v2306 + v2312 (#20517)
+  - use the included gmxapi for GROMACS 2024.1 (#20522)
+  - add new checksum for signal_1.8-0 to R-bundle-CRAN-2023.12 (#20527)
+  - fix test in Cwd extension of Perl-bundle-CPAN 5.36.1 (#20536)
+  - fix patch name in easyconfig for Perl-bundle-CPAN 5.36.1 + add also use it for Perl-bundle-CPAN 5.38.0 (#20540)
+  - fix cwd_enoent test in Perl (#20541)
+  - move dependency on BeasutifulSoup in IPython v8.14.0 to jupyter-server (#20547)
+  - remove dependency on BeasutifulSoup from IPython v8.17.2 (#20548)
+  - add alternative checksum for source tarball of MONAI 1.3.0 (#20618)
+  - add cpio as build dependency to recent BLAST+ versions (#20674)
+  - add --disable-htmlpages to recent FFmpeg easyconfigs (#20686)
+  - remove duplicate crates from easyconfig for timm-0.9.7 (#20687)
+  - add missing HDF5 dependency in recent Armadillo easyconfigs (>= 11.4.3) (#20710)
+  - add patches for failing LAPACK tests and RISC-V test segfaults to OpenBLAS 0.3.27 (#20745)
+  - move all easyconfigs for libavif to GCCcore toolchain + fix dependencies (#20747)
+  - make sure mummerplot can use gnuplot if available for recent MUMmer (#20749)
+  - prevent configure script of recent BLAST+ versions from prepending system paths to $PATH (#20751)
+  - fix fastparquet v2023.4.0 using CargoPythonBundle easyblock (#20775)
+  - remove --with-64 from configopts for recent BLAST+ versions (#20784)
+  - add patch to fix build of pdsh 2.34 with Slurm 23.x (#20795)
+- other changes:
+  - move 'build' from extensions to dependencies in easyconfig for napari 0.4.18 (#20433)
+  - update version of fsspec extension in easyconfig for Squidpy 1.4.1 to be compatible with s3fs provided via PyTorch-bundle (#20477)
+  - add commented out PSM2 dependency, relevant for x86_64 systems with OmniPath, to recent libfabric easyconfigs (#20501, #20585, #20794)
+  - replace SQLAlchemy extension with regular dependency in easyconfig for Optuna v3.5.0 (#20510)
+  - replace SQLAlchemy extension in JupyterHub v4.0.2 easyconfig with regular dependency (#20511)
+  - bump Cython to v3.0.8 in Cartopy v0.22.0 easyconfig for foss/2023a toolchain, to avoid dependency version conflict with sckit-learn v1.4.2, which requires Cython >= v3.0.8 (#20525)
+  - change dependency on hatchling of BeautifulSoup v4.12.2 to a build dependency (#20546)
+  - bump async-timeout to 4.0.3 in aiohttp 3.8.5 (#20553)
+  - stick to gfbf/2023a as toolchain for ipympl v0.9.3 (#20586)
+  - rename tornado-timeouts.patch to tornado-6.1_increase-default-timeouts.patch + add missing authorship (#20587)
+  - remove easyconfigs for CellBender v0.3.1, since this version has been redacted due to a serious bug (#20722)
+
+
 v4.9.1 (5 April 2024)
 ---------------------
 

easybuild/easyconfigs/a/ANTLR/ANTLR-2.7.7-GCCcore-12.3.0-Java-11.eb

@@ -0,0 +1,36 @@
+easyblock = 'ConfigureMake'
+
+name = 'ANTLR'
+version = '2.7.7'
+versionsuffix = '-Java-%(javaver)s'
+
+homepage = 'https://www.antlr2.org/'
+description = """ANTLR, ANother Tool for Language Recognition, (formerly PCCTS)
+ is a language tool that provides a framework for constructing recognizers,
+ compilers, and translators from grammatical descriptions containing
+ Java, C#, C++, or Python actions."""
+
+toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+
+source_urls = ['https://www.antlr2.org/download/']
+sources = [SOURCELOWER_TAR_GZ]
+patches = ['%(name)s-%(version)s_includes.patch']
+checksums = [
+    '853aeb021aef7586bda29e74a6b03006bcb565a755c86b66032d8ec31b67dbb9',  # antlr-2.7.7.tar.gz
+    'd167d3248a03301bc93efcb37d5df959aae6794968e42231af0b0dd26d6a2e66',  # ANTLR-2.7.7_includes.patch
+]
+
+builddependencies = [('binutils', '2.40')]
+
+dependencies = [('Java', '11', '', SYSTEM)]
+
+configopts = '--disable-examples --disable-csharp --disable-python'
+
+sanity_check_paths = {
+    'files': ['bin/antlr', 'bin/antlr-config'],
+    'dirs': ['include'],
+}
+
+sanity_check_commands = ["antlr --help"]
+
+moduleclass = 'tools'

easybuild/easyconfigs/a/ASE/ASE-3.23.0-gfbf-2023a.eb

@@ -0,0 +1,45 @@
+easyblock = 'PythonBundle'
+
+name = 'ASE'
+version = '3.23.0'
+
+homepage = 'https://wiki.fysik.dtu.dk/ase'
+description = """ASE is a python package providing an open source Atomic Simulation Environment
+ in the Python scripting language.
+
+From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
+in C of functions in ASE.  ASE uses it automatically when installed."""
+
+toolchain = {'name': 'gfbf', 'version': '2023a'}
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+    ('SciPy-bundle', '2023.07'),
+    ('Flask', '2.3.3'),
+    ('matplotlib', '3.7.2'),
+    ('Tkinter', '%(pyver)s'),     # Needed by GUI of ASE
+    ('spglib-python', '2.1.0'),  # optional
+]
+
+exts_list = [
+    ('pytest-mock', '3.11.1', {
+        'checksums': ['7f6b125602ac6d743e523ae0bfa71e1a697a2f5534064528c6ff84c2f7c2fc7f'],
+    }),
+    ('ase', version, {
+        'checksums': ['91a2aa31d89bd90b0efdfe4a7e84264f32828b2abfc9f38e65e041ad76fec8ae'],
+    }),
+    ('ase-ext', '20.9.0', {
+        'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/ase'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+# make sure Tkinter is available, otherwise 'ase gui' will not work
+sanity_check_commands = ["python -c 'import tkinter' "]
+
+moduleclass = 'chem'

easybuild/easyconfigs/a/ASE/ASE-3.23.0-iimkl-2023a.eb

@@ -0,0 +1,45 @@
+easyblock = 'PythonBundle'
+
+name = 'ASE'
+version = '3.23.0'
+
+homepage = 'https://wiki.fysik.dtu.dk/ase'
+description = """ASE is a python package providing an open source Atomic Simulation Environment
+ in the Python scripting language.
+
+From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
+in C of functions in ASE.  ASE uses it automatically when installed."""
+
+toolchain = {'name': 'iimkl', 'version': '2023a'}
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+    ('SciPy-bundle', '2023.07'),
+    ('Flask', '2.3.3'),
+    ('matplotlib', '3.7.2'),
+    ('Tkinter', '%(pyver)s'),     # Needed by GUI of ASE
+    ('spglib-python', '2.1.0'),  # optional
+]
+
+exts_list = [
+    ('pytest-mock', '3.11.1', {
+        'checksums': ['7f6b125602ac6d743e523ae0bfa71e1a697a2f5534064528c6ff84c2f7c2fc7f'],
+    }),
+    ('ase', version, {
+        'checksums': ['91a2aa31d89bd90b0efdfe4a7e84264f32828b2abfc9f38e65e041ad76fec8ae'],
+    }),
+    ('ase-ext', '20.9.0', {
+        'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/ase'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+# make sure Tkinter is available, otherwise 'ase gui' will not work
+sanity_check_commands = ["python -c 'import tkinter' "]
+
+moduleclass = 'chem'

easybuild/easyconfigs/a/Albumentations/Albumentations-1.4.0-foss-2023a.eb

@@ -0,0 +1,32 @@
+easyblock = 'PythonBundle'
+
+name = 'Albumentations'
+version = '1.4.0'
+
+homepage = 'https://albumentations.ai'
+description = "Albumentations is a Python library for fast and flexible image augmentations"
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+    ('SciPy-bundle', '2023.07'),
+    ('PyYAML', '6.0'),
+    ('scikit-image', '0.22.0'),
+    ('scikit-learn', '1.3.1'),
+    ('OpenCV', '4.8.1', '-contrib'),
+]
+
+preinstallopts = "sed -i 's|CHOOSE_INSTALL_REQUIRES),|[]),|g' setup.py && "
+
+exts_list = [
+    ('qudida', '0.0.4', {
+        'checksums': ['db198e2887ab0c9aa0023e565afbff41dfb76b361f85fd5e13f780d75ba18cc8'],
+    }),
+    ('albumentations', version, {
+        'checksums': ['649f8a14896f788b356ecc70083c4fb91bedab4ff4e2b39ad217a824e189ded0'],
+    }),
+]
+
+moduleclass = 'vis'

easybuild/easyconfigs/a/AmberTools/AmberTools-23.6-foss-2023a.eb

@@ -0,0 +1,86 @@
+easyblock = 'EB_Amber'
+
+name = 'AmberTools'
+local_ambertools_ver = 23
+# Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php
+patchlevels = (6, 0)  # (AmberTools, Amber)
+version = '%s.%s' % (local_ambertools_ver, patchlevels[0])
+
+homepage = 'https://ambermd.org/'
+description = """AmberTools consists of several independently developed packages that work well by themselves,
+ and with Amber itself. The suite can also be used to carry out complete molecular dynamics simulations,
+ with either explicit water or generalized Born solvent models."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True}
+
+# download requires registration
+local_download_credentials = '?Name=Easybuild&Institution=Easybuild&City=Internet&State=Other&Country=Belgium'
+source_urls = ['https://ambermd.org/cgi-bin/AmberTools%s-get.pl' % local_ambertools_ver]
+sources = [{
+    'download_filename': local_download_credentials,
+    'filename': 'AmberTools%s.tar.bz2' % local_ambertools_ver,
+}]
+patches = [
+    'AmberTools-20_cmake-locate-netcdf.patch',
+    'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
+    'AmberTools-20_fix_xblas_missing_make_dependency.patch',
+    'AmberTools-21_CMake-FlexiBLAS.patch',
+    'AmberTools-21_fix_incorrect_dvout_call.patch',
+    'AmberTools-21_fix_more_blas_argument_problems.patch',
+    'AmberTools-21_fix_potential_use_before_init.patch',
+    'AmberTools-21_fix_rism_argument_mismatch.patch',
+    'AmberTools-21_fix_xray_fftpack_arg_mismatch.patch',
+    'AmberTools-22_fix_test_missing_cuda_dir.patch',
+]
+checksums = [
+    {'AmberTools23.tar.bz2': 'debb52e6ef2e1b4eaa917a8b4d4934bd2388659c660501a81ea044903bf9ee9d'},
+    {'AmberTools-20_cmake-locate-netcdf.patch': '473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0'},
+    {'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch':
+     '0b89a0624167bc23876bcdefcb1055f591e38e3bd559a71d5749e342bd311acc'},
+    {'AmberTools-20_fix_xblas_missing_make_dependency.patch':
+     'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65'},
+    {'AmberTools-21_CMake-FlexiBLAS.patch': '9543812c24c4b7842f64f1f8abaf2c92b5c4c0fadcdbd9811e76b81a778f0d36'},
+    {'AmberTools-21_fix_incorrect_dvout_call.patch':
+     '1054d4007f5c79126a41582e1e80514267cf406416ed6c471574cd708b16319b'},
+    {'AmberTools-21_fix_more_blas_argument_problems.patch':
+     'c6279b57752239184b942d37f760749494ae0eff95236f3368c76ac0d2726a7c'},
+    {'AmberTools-21_fix_potential_use_before_init.patch':
+     '377e645b5bd2c91ebb4d0b6fbca0407a94289e5ddc5b1e7ed0cb0b0724ad2139'},
+    {'AmberTools-21_fix_rism_argument_mismatch.patch':
+     '14255e5739cec39303df570f06820c7532f7395e1b73b1e4104377984e2c9fc1'},
+    {'AmberTools-21_fix_xray_fftpack_arg_mismatch.patch':
+     '99c954e693659efc2a1d121f91510f56408006f0751d91595f45a34b03364e2f'},
+    {'AmberTools-22_fix_test_missing_cuda_dir.patch':
+     'fb1ab74314d7816169bb9f3f527b78085654aae2825c52cebf50a5760401b737'},
+]
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
+    ('Bison', '3.8.2'),
+    ('flex', '2.6.4'),
+    ('make', '4.4.1'),
+]
+
+dependencies = [
+    ('zlib', '1.2.13'),
+    ('bzip2', '1.0.8'),
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('Perl', '5.36.1'),
+    ('Perl-bundle-CPAN', '5.36.1'),
+    ('Boost', '1.82.0'),
+    ('libreadline', '8.2'),
+    ('matplotlib', '3.7.2'),
+    ('netCDF', '4.9.2'),
+    ('netCDF-Fortran', '4.6.1'),
+    ('PnetCDF', '1.12.3'),
+    ('Tkinter', '%(pyver)s'),
+    ('X11', '20230603'),
+    ('mpi4py', '3.1.4'),
+]
+
+runtest = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/a/Armadillo/Armadillo-11.4.3-foss-2022a.eb

@@ -12,10 +12,13 @@ source_urls = ['https://sourceforge.net/projects/arma/files']
 sources = [SOURCELOWER_TAR_XZ]
 checksums = ['87603263664988af41da2ca4f36205e36ea47a9281fa6cfd463115f3797a1da2']
 
-builddependencies = [('CMake', '3.24.3')]
+builddependencies = [
+    ('CMake', '3.24.3'),
+]
 
 dependencies = [
     ('Boost', '1.79.0'),
+    ('HDF5', '1.12.2'),
     ('arpack-ng', '3.8.0'),
 ]