{chem}[foss/2022a] LAMMPS v23Jun2022, ScaFaCoS v1.0.4, Voro++ v0.4.6, kim-api v2.3.0, archspec v0.1.4

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'

easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb

@@ -0,0 +1,165 @@
+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_update4.tar.gz']
+checksums = ['42541b4dbd0d339d16ddb377e76d192bc3d1d5712fdf9e2cdc838fc980d0a0cf']
+
+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', '1.12.2'),
+    ('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', '2.8.1'),
+    ('ScaFaCoS', '1.0.4'),
+    ('SciPy-bundle', '2022.05'),
+    # VTK package is auto-disabled if this dep is not available
+    ('VTK', '9.2.2'),
+]
+
+# 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)
+# 'INTEL'  - if builing on Intel CPU
+# 'OPENMP' - if OpenMP swithed on in 'toolchainopts'
+
+# include the following extra packages into the build
+general_packages = [
+    'AMOEBA',
+    'ASPHERE',
+    'ATC',
+    'AWPMD',
+    'BOCS',
+    'BODY',
+    'BPM',
+    'BROWNIAN',
+    'CG-DNA',
+    'CG-SPICA',
+    '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',
+    'LEPTON',
+    'MACHDYN',
+    'MANIFOLD',
+    'MANYBODY',
+    'MC',
+    'MDI',
+    'MEAM',
+    'MGPT',
+    'MISC',
+    'ML-IAP',
+    'ML-PACE',
+    'ML-POD',
+    'ML-RANN',
+    'ML-SNAP',
+    'MOFFF',
+    'MOLECULE',
+    'MOLFILE',
+    'MPIIO',
+    'NETCDF',
+    'OPT',
+    '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'

easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2022a.eb

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+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'

easybuild/easyconfigs/v/Voro++/Voro++-0.4.6-GCCcore-11.3.0.eb

@@ -0,0 +1,43 @@
+##
+# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
+##
+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'