Merge branch 'it4i-karolina'

h/HDF5/HDF5-1.14.0-iimpi-2022b-serial.eb

@@ -3,6 +3,7 @@
 
 name = 'HDF5'
 version = '1.14.0'
+versionsuffix = '-serial'
 
 homepage = 'https://portal.hdfgroup.org/display/support'
 description = """HDF5 is a data model, library, and file format for storing and managing data.
@@ -11,19 +12,15 @@ description = """HDF5 is a data model, library, and file format for storing and
 
 toolchain = {'name': 'iimpi', 'version': '2022b'}
 import os
-# core-avx2 is required due to a but in fortran compiler
 if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
-    toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+    toolchainopts = {'pic': True, 'usempi': False, 'optarch': 'march=core-avx2'}
 else:
-    toolchainopts = {'pic': True, 'usempi': True}
+    toolchainopts = {'pic': True, 'usempi': False}
 
 source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
 sources = [SOURCELOWER_TAR_GZ]
 checksums = ['a571cc83efda62e1a51a0a912dd916d01895801c5025af91669484a1575a6ef4']
 
-_regex = 's, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g'
-postinstallcmds = ['sed -i -r "%s" %%(installdir)s/bin/%s' % (_regex, x) for x in ['h5c++', 'h5pcc']]
-
 dependencies = [
     ('zlib', '1.2.12'),
     ('Szip', '2.1.1'),

l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb

@@ -0,0 +1,164 @@
+# IT4Innovations
+# LK 2023
+
+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': '2021b'}
+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', '3.22.1'),
+    ('pkg-config', '0.29.2'),
+    ('archspec', '0.1.3'),
+]
+dependencies = [
+    ('Python', '3.9.6'),
+    ('libpng', '1.6.37'),
+    ('libjpeg-turbo', '2.0.6'),
+    ('netCDF', '4.8.1'),
+    ('GSL', '2.7'),
+    ('zlib', '1.2.11'),
+    ('gzip', '1.10'),
+    ('cURL', '7.78.0'),
+    ('HDF5', '1.12.1'),
+    ('tbb', '2020.3'),
+    ('PCRE', '8.45'),
+    ('libxml2', '2.9.10'),
+    ('FFmpeg', '4.3.2'),
+    ('Voro++', '0.4.6'),
+    ('kim-api', '2.3.0'),
+    ('Eigen', '3.4.0'),
+    ('PLUMED', '2.7.3'),
+    ('ScaFaCoS', '1.0.1'),
+    ('SciPy-bundle', '2021.10'),
+    # VTK package is auto-disabled if this dep is not available
+    ('VTK', '9.1.0'),
+]
+
+# 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',
+    'AMOEBA',
+    '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'