From 0e117d3eee6a0859322c995ed035d2688bc5b659 Mon Sep 17 00:00:00 2001 From: maxim-masterov Date: Tue, 30 Aug 2022 15:24:38 +0200 Subject: [PATCH 1/9] Add LAMMPS and dependencies --- .../archspec/archspec-0.1.4-GCCcore-11.3.0.eb | 24 +++ .../k/kim-api/kim-api-2.3.0-GCCcore-11.3.0.eb | 46 +++++ .../LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 160 ++++++++++++++++++ .../s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2022a.eb | 43 +++++ .../v/Voro++/Voro++-0.4.6-GCCcore-11.3.0.eb | 43 +++++ 5 files changed, 316 insertions(+) create mode 100644 easybuild/easyconfigs/a/archspec/archspec-0.1.4-GCCcore-11.3.0.eb create mode 100644 easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-GCCcore-11.3.0.eb create mode 100644 easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb create mode 100644 easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2022a.eb create mode 100644 easybuild/easyconfigs/v/Voro++/Voro++-0.4.6-GCCcore-11.3.0.eb diff --git a/easybuild/easyconfigs/a/archspec/archspec-0.1.4-GCCcore-11.3.0.eb b/easybuild/easyconfigs/a/archspec/archspec-0.1.4-GCCcore-11.3.0.eb new file mode 100644 index 000000000000..710f53f822e4 --- /dev/null +++ b/easybuild/easyconfigs/a/archspec/archspec-0.1.4-GCCcore-11.3.0.eb @@ -0,0 +1,24 @@ +easyblock = 'PythonPackage' + +name = 'archspec' +version = '0.1.4' + +homepage = 'https://github.com/archspec/archspec' +description = "A library for detecting, labeling, and reasoning about microarchitectures" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['b8d5eeb4caf892790ff1aa8ccef442a84187986aeab4da29417c9fe35532d94c'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [('Python', '3.10.4')] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +sanity_check_commands = ["python -c 'from archspec.cpu import host; print(host())'"] + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-GCCcore-11.3.0.eb b/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-GCCcore-11.3.0.eb new file mode 100644 index 000000000000..bc886d053650 --- /dev/null +++ b/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-GCCcore-11.3.0.eb @@ -0,0 +1,46 @@ +easyblock = 'CMakeMake' + +name = 'kim-api' +version = '2.3.0' + +homepage = 'https://openkim.org/' +description = """Open Knowledgebase of Interatomic Models. + +KIM is an API and OpenKIM is a collection of interatomic models (potentials) for +atomistic simulations. This is a library that can be used by simulation programs +to get access to the models in the OpenKIM database. + +This EasyBuild only installs the API, the models can be installed with the +package openkim-models, or the user can install them manually by running + kim-api-collections-management install user MODELNAME +or + kim-api-collections-management install user OpenKIM +to install them all. + """ + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +source_urls = ['https://s3.openkim.org/kim-api/'] +sources = ['%(name)s-%(version)s.txz'] +checksums = ['93673bb8fbc0625791f2ee67915d1672793366d10cabc63e373196862c14f991'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [ + ('CMake', '3.23.1'), # Also needed to install models, thus not just a builddependency. +] + +parallel = 1 +separate_build_dir = True +build_type = 'Release' + +modextravars = { + 'KIM_API_CMAKE_PREFIX_DIR': '%(installdir)s/lib64' +} + +sanity_check_paths = { + 'files': ['bin/kim-api-collections-management', 'lib64/libkim-api.%s' % SHLIB_EXT], + 'dirs': [] +} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb new file mode 100644 index 000000000000..1f99ef0848d8 --- /dev/null +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -0,0 +1,160 @@ +name = 'LAMMPS' +version = '23Jun2022' +versionsuffix = '-kokkos' + +homepage = 'https://www.lammps.org' +description = """LAMMPS is a classical molecular dynamics code, and an acronym +for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has +potentials for solid-state materials (metals, semiconductors) and soft matter +(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be +used to model atoms or, more generically, as a parallel particle simulator at +the atomic, meso, or continuum scale. LAMMPS runs on single processors or in +parallel using message-passing techniques and a spatial-decomposition of the +simulation domain. The code is designed to be easy to modify or extend with new +functionality. +""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'openmp': True, 'usempi': True} + +# 'https://github.com/lammps/lammps/archive/' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['stable_%(version)s_update1.tar.gz'] +checksums = ['58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2'] + +builddependencies = [ + ('CMake', '3.23.1'), + ('pkgconf', '1.8.0'), + ('archspec', '0.1.4'), +] +dependencies = [ + ('Python', '3.10.4'), + ('libpng', '1.6.37'), + ('libjpeg-turbo', '2.1.3'), + ('netCDF', '4.9.0'), + ('GSL', '2.7'), + ('zlib', '1.2.12'), + ('gzip', '1.12'), + ('cURL', '7.83.0'), + ('HDF5', '1.13.1'), + ('tbb', '2021.5.0'), + ('PCRE', '8.45'), + ('libxml2', '2.9.13'), + ('FFmpeg', '4.4.2'), + ('Voro++', '0.4.6'), + ('kim-api', '2.3.0'), + ('Eigen', '3.4.0'), + ('PLUMED', '2.8.0'), + ('ScaFaCoS', '1.0.4'), + ('SciPy-bundle', '2022.05'), + # VTK package is auto-disabled if this dep is not available + ('VTK', '9.2.0.rc2'), +] + +# To use additional custom configuration options, use the 'configopts' easyconfig parameter +# See docs and lammps easyblock for more information. +# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options + +# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos, +# which is claimed to be faster in pure MPI calculations +# configopts = "-DKokkos_ENABLE_SERIAL=yes " + + +# packages auto-enabled by easyblock +# 'GPU' - if cuda package is present and kokkos is disabled +# 'KOKKOS' - if kokkos is enabled (by default) + + +# include the following extra packages into the build +general_packages = [ + 'ASPHERE', + 'ATC', + 'AWPMD', + 'BOCS', + 'BODY', + 'BPM', + 'BROWNIAN', + 'CG-DNA', + 'CG-SDK', + 'CLASS2', + 'COLLOID', + 'COLVARS', + 'COMPRESS', + 'CORESHELL', + 'DIELECTRIC', + 'DIFFRACTION', + 'DIPOLE', + 'DPD-BASIC', + 'DPD-MESO', + 'DPD-REACT', + 'DPD-SMOOTH', + 'DRUDE', + 'EFF', + 'ELECTRODE', + 'EXTRA-COMPUTE', + 'EXTRA-DUMP', + 'EXTRA-FIX', + 'EXTRA-MOLECULE', + 'EXTRA-PAIR', + 'FEP', + 'GRANULAR', + 'H5MD', + 'INTERLAYER', + 'KIM', + 'KSPACE', + 'LATBOLTZ', + 'MANIFOLD', + 'MACHDYN', + 'MANYBODY', + 'MC', + 'MEAM', + 'MGPT', + 'MISC', + 'ML-IAP', + 'ML-PACE', + 'ML-RANN', + 'ML-SNAP', + 'MOFFF', + 'MOLECULE', + 'MOLFILE', + 'MPIIO', + 'NETCDF', + 'OPENMP', + 'ORIENT', + 'PERI', + 'PHONON', + 'PLUGIN', + 'PLUMED', + 'POEMS', + 'PTM', + 'PYTHON', + 'QEQ', + 'QTB', + 'REACTION', + 'REAXFF', + 'REPLICA', + 'RIGID', + 'SCAFACOS', + 'SHOCK', + 'SMTBQ', + 'SPH', + 'SPIN', + 'SRD', + 'TALLY', + 'UEF', + 'VORONOI', + 'VTK', + 'YAFF', +] + +# Excluded packages due to requiring additional (non-trivial) deps +# - ADIOS +# - LATTE +# - MESONT (requires very large files downloaded during build) +# - ML-HDNNP (requires N2P2) +# - ML-QUIP +# - MSCG +# - QMMM (setup seems complex) + + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2022a.eb b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2022a.eb new file mode 100644 index 000000000000..85be515948cd --- /dev/null +++ b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2022a.eb @@ -0,0 +1,43 @@ +easyblock = 'ConfigureMake' + +name = 'ScaFaCoS' +version = '1.0.4' + +homepage = 'http://www.scafacos.de/' +description = """ScaFaCoS is a library of scalable fast coulomb solvers.""" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s'] +sources = [SOURCELOWER_TAR_GZ] +checksums = [ + '6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6', # scafacos-1.0.1.tar.gz +] + +builddependencies = [ + ('Autotools', '20220317'), + ('pkgconf', '1.8.0'), +] + +dependencies = [ + ('GMP', '6.2.1'), + ('GSL', '2.7'), +] + +preconfigopts = 'unset F77 && ' + +configopts = 'FCFLAGS="-fallow-argument-mismatch $FCFLAGS" ' +configopts += '--enable-shared --enable-static --disable-doc ' +# tell it where to find provided FFTW +configopts += '--without-internal-fftw --with-fftw3-includedir=$EBROOTFFTW/include --with-fftw3-libdir=$EBROOTFFTW/lib ' +# only include the solvers supported for LAMMPS +# (for p2nfft we need an additonal dependency) +configopts += '--enable-fcs-solvers=direct,ewald,fmm,p3m ' + +sanity_check_paths = { + 'files': ['lib/libfcs.a', 'include/fcs.h', 'include/fcs_module.mod'], + 'dirs': [], +} + +moduleclass = 'math' diff --git a/easybuild/easyconfigs/v/Voro++/Voro++-0.4.6-GCCcore-11.3.0.eb b/easybuild/easyconfigs/v/Voro++/Voro++-0.4.6-GCCcore-11.3.0.eb new file mode 100644 index 000000000000..dbf753f975a1 --- /dev/null +++ b/easybuild/easyconfigs/v/Voro++/Voro++-0.4.6-GCCcore-11.3.0.eb @@ -0,0 +1,43 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'ConfigureMake' + +name = 'Voro++' +version = '0.4.6' + +homepage = 'http://math.lbl.gov/voro++/' +description = """Voro++ is a software library for carrying out three-dimensional computations of the Voronoi +tessellation. A distinguishing feature of the Voro++ library is that it carries out cell-based calculations, +computing the Voronoi cell for each particle individually. It is particularly well-suited for applications that +rely on cell-based statistics, where features of Voronoi cells (eg. volume, centroid, number of faces) can be used +to analyze a system of particles.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = [ + 'http://math.lbl.gov/voro++/download/dir/', + 'https://download.lammps.org/thirdparty', +] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['ef7970071ee2ce3800daa8723649ca069dc4c71cc25f0f7d22552387f3ea437e'] + +builddependencies = [('binutils', '2.38')] + + +# No configure +skipsteps = ['configure'] + +# Override CXX and CFLAGS variables from Makefile +buildopts = 'CXX="$CXX" CFLAGS="$CXXFLAGS"' + +# Override PREFIX variable from Makefile +installopts = "PREFIX=%(installdir)s" + +sanity_check_paths = { + 'files': ['bin/voro++', 'lib/libvoro++.a', 'include/voro++/voro++.hh'], + 'dirs': [], +} + +moduleclass = 'math' From 6bf5830a99f06bf2e98348b17b5d3fdd248b100d Mon Sep 17 00:00:00 2001 From: maxim-masterov Date: Wed, 31 Aug 2022 10:53:45 +0200 Subject: [PATCH 2/9] Change FFmpeg version --- .../easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index 1f99ef0848d8..bc52a152c36c 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -40,7 +40,7 @@ dependencies = [ ('tbb', '2021.5.0'), ('PCRE', '8.45'), ('libxml2', '2.9.13'), - ('FFmpeg', '4.4.2'), + ('FFmpeg', '5.0.1'), ('Voro++', '0.4.6'), ('kim-api', '2.3.0'), ('Eigen', '3.4.0'), From 6701d0558ea38635c037cc2fae43008bc0eb06e5 Mon Sep 17 00:00:00 2001 From: Maxim Date: Thu, 1 Sep 2022 13:52:42 +0200 Subject: [PATCH 3/9] Update LAMMPS-23Jun2022-foss-2022a-kokkos.eb --- .../easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index bc52a152c36c..31d1e6a6b1a9 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -36,7 +36,7 @@ dependencies = [ ('zlib', '1.2.12'), ('gzip', '1.12'), ('cURL', '7.83.0'), - ('HDF5', '1.13.1'), + ('HDF5', '1.12.2'), ('tbb', '2021.5.0'), ('PCRE', '8.45'), ('libxml2', '2.9.13'), From 7721ddef55219ec36719ef0be27de75f46fcf555 Mon Sep 17 00:00:00 2001 From: Maxim Date: Mon, 3 Oct 2022 12:00:10 +0200 Subject: [PATCH 4/9] Update LAMMPS-23Jun2022-foss-2022a-kokkos.eb --- .../easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index 31d1e6a6b1a9..94c190d9ed5e 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -40,7 +40,7 @@ dependencies = [ ('tbb', '2021.5.0'), ('PCRE', '8.45'), ('libxml2', '2.9.13'), - ('FFmpeg', '5.0.1'), + ('FFmpeg', '4.4.2'), ('Voro++', '0.4.6'), ('kim-api', '2.3.0'), ('Eigen', '3.4.0'), From c38d6d03b26616dda738eed6a897aa9e6dbc0ddf Mon Sep 17 00:00:00 2001 From: maxim-masterov Date: Thu, 13 Apr 2023 13:24:34 +0200 Subject: [PATCH 5/9] Revised package list --- .../LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index bc52a152c36c..c2d6932e11c8 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -36,11 +36,11 @@ dependencies = [ ('zlib', '1.2.12'), ('gzip', '1.12'), ('cURL', '7.83.0'), - ('HDF5', '1.13.1'), + ('HDF5', '1.12.2'), ('tbb', '2021.5.0'), ('PCRE', '8.45'), ('libxml2', '2.9.13'), - ('FFmpeg', '5.0.1'), + ('FFmpeg', '4.4.2'), ('Voro++', '0.4.6'), ('kim-api', '2.3.0'), ('Eigen', '3.4.0'), @@ -67,6 +67,7 @@ dependencies = [ # include the following extra packages into the build general_packages = [ + 'AMOEBA', 'ASPHERE', 'ATC', 'AWPMD', @@ -75,7 +76,7 @@ general_packages = [ 'BPM', 'BROWNIAN', 'CG-DNA', - 'CG-SDK', + 'CG-SPICA', 'CLASS2', 'COLLOID', 'COLVARS', @@ -97,21 +98,27 @@ general_packages = [ 'EXTRA-MOLECULE', 'EXTRA-PAIR', 'FEP', + 'GPU', 'GRANULAR', 'H5MD', + 'INTEL', 'INTERLAYER', 'KIM', + 'KOKKOS', 'KSPACE', 'LATBOLTZ', - 'MANIFOLD', + 'LEPTON', 'MACHDYN', + 'MANIFOLD', 'MANYBODY', 'MC', + 'MDI', 'MEAM', 'MGPT', 'MISC', 'ML-IAP', 'ML-PACE', + 'ML-POD', 'ML-RANN', 'ML-SNAP', 'MOFFF', @@ -120,6 +127,7 @@ general_packages = [ 'MPIIO', 'NETCDF', 'OPENMP', + 'OPT', 'ORIENT', 'PERI', 'PHONON', From 1fd4e449a6060076ce56b101a56d55207eb7c319 Mon Sep 17 00:00:00 2001 From: Maxim Date: Thu, 13 Apr 2023 14:17:29 +0200 Subject: [PATCH 6/9] Update LAMMPS-23Jun2022-foss-2022a-kokkos.eb Remove general packages that are handled by the easyblock --- .../l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index c2d6932e11c8..71f3ac875508 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -63,7 +63,8 @@ dependencies = [ # packages auto-enabled by easyblock # 'GPU' - if cuda package is present and kokkos is disabled # 'KOKKOS' - if kokkos is enabled (by default) - +# 'INTEL' - if builing on Intel CPU +# 'OPENMP' - if OpenMP swithed on in 'toolchainopts' # include the following extra packages into the build general_packages = [ @@ -98,13 +99,10 @@ general_packages = [ 'EXTRA-MOLECULE', 'EXTRA-PAIR', 'FEP', - 'GPU', 'GRANULAR', 'H5MD', - 'INTEL', 'INTERLAYER', 'KIM', - 'KOKKOS', 'KSPACE', 'LATBOLTZ', 'LEPTON', @@ -126,7 +124,6 @@ general_packages = [ 'MOLFILE', 'MPIIO', 'NETCDF', - 'OPENMP', 'OPT', 'ORIENT', 'PERI', From c4417f1ea2591a2811b2ff00b96330295e15dc8a Mon Sep 17 00:00:00 2001 From: maxim-masterov Date: Thu, 4 May 2023 13:19:09 +0200 Subject: [PATCH 7/9] Update release to v4 --- .../l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index c2d6932e11c8..19786fd6656f 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -19,8 +19,8 @@ toolchainopts = {'openmp': True, 'usempi': True} # 'https://github.com/lammps/lammps/archive/' source_urls = [GITHUB_LOWER_SOURCE] -sources = ['stable_%(version)s_update1.tar.gz'] -checksums = ['58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2'] +sources = ['stable_%(version)s_update4.tar.gz'] +checksums = ['42541b4dbd0d339d16ddb377e76d192bc3d1d5712fdf9e2cdc838fc980d0a0cf'] builddependencies = [ ('CMake', '3.23.1'), From da0aa7473ac373116529cb5d228cb121fccf904d Mon Sep 17 00:00:00 2001 From: maxim-masterov Date: Thu, 4 May 2023 15:12:55 +0200 Subject: [PATCH 8/9] Change PLUMED version --- .../easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index 09de0962691d..9b19d8f2a322 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -44,7 +44,7 @@ dependencies = [ ('Voro++', '0.4.6'), ('kim-api', '2.3.0'), ('Eigen', '3.4.0'), - ('PLUMED', '2.8.0'), + ('PLUMED', '2.8.1'), ('ScaFaCoS', '1.0.4'), ('SciPy-bundle', '2022.05'), # VTK package is auto-disabled if this dep is not available From 66a226666a0d9c3f7a285732e87b8741916f071b Mon Sep 17 00:00:00 2001 From: maxim-masterov Date: Thu, 4 May 2023 15:34:18 +0200 Subject: [PATCH 9/9] Change VTK version --- .../easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index 9b19d8f2a322..74e899cdc1e2 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -48,7 +48,7 @@ dependencies = [ ('ScaFaCoS', '1.0.4'), ('SciPy-bundle', '2022.05'), # VTK package is auto-disabled if this dep is not available - ('VTK', '9.2.0.rc2'), + ('VTK', '9.2.2'), ] # To use additional custom configuration options, use the 'configopts' easyconfig parameter