{*}[*/2020a] VTK v8.2.0, LAMMPS 3Mar2020, PLUMED v2.6.0, GDAL v3.0.4 + more w/ Python 3.8.2

easybuild/easyconfigs/k/kim-api/kim-api-2.1.3-foss-2020a.eb

@@ -0,0 +1,44 @@
+easyblock = 'CMakeMake'
+
+name = 'kim-api'
+version = '2.1.3'
+
+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': 'foss', 'version': '2020a'}
+
+source_urls = ['https://s3.openkim.org/kim-api/']
+sources = ['%(name)s-%(version)s.txz']
+checksums = ['88a5416006c65a2940d82fad49de0885aead05bfa8b59f87d287db5516b9c467']
+
+dependencies = [
+    ('CMake', '3.16.4'),  # 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/k/kim-api/kim-api-2.1.3-intel-2020a.eb

@@ -0,0 +1,44 @@
+easyblock = 'CMakeMake'
+
+name = 'kim-api'
+version = '2.1.3'
+
+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': 'intel', 'version': '2020a'}
+
+source_urls = ['https://s3.openkim.org/kim-api/']
+sources = ['%(name)s-%(version)s.txz']
+checksums = ['88a5416006c65a2940d82fad49de0885aead05bfa8b59f87d287db5516b9c467']
+
+dependencies = [
+    ('CMake', '3.16.4'),  # 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-3Mar2020-foss-2020a-Python-3.8.2-kokkos.eb

@@ -0,0 +1,103 @@
+name = 'LAMMPS'
+version = '3Mar2020'
+local_python_versionsuffix = '-Python-%(pyver)s'
+versionsuffix = local_python_versionsuffix
+versionsuffix += '-kokkos'
+
+homepage = 'https://lammps.sandia.gov/'
+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': '2020a'}
+toolchainopts = {'openmp': True, 'usempi': True, 'cstd': 'c++11'}
+
+# 'https://github.com/lammps/lammps/archive/'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = [
+    'stable_%(version)s.tar.gz',
+    {'filename': 'lammps_vs_yaff_test_single_point_energy.py', 'extract_cmd': "cp %s %(builddir)s"},
+]
+# see https://github.com/lammps/lammps/pull/1483 for why this is needed
+patches = ['lammps-stable_3Mar2020_hack_openmp_gcc9.patch']
+checksums = [
+    'a1a2e3e763ef5baecea258732518d75775639db26e60af1634ab385ed89224d1',  # stable_3Mar2020.tar.gz
+    '5e5211f64113e8a38c102f8542fd59169b689fdb92afbff29c3b88f802f1a96c',  # lammps_vs_yaff_test_single_point_energy.py
+    '41a0bcb828be22d38bb489bbd4b1fd7803d7771a2308371f01e961c52b8c869f',  # lammps-stable_3Mar2020_hack_openmp_gcc9.patch
+]
+
+local_source_dir_name = '%(namelower)s-%(version)s'
+
+builddependencies = [
+    ('CMake', '3.16.4'),
+    ('pkg-config', '0.29.2'),
+    ('archspec', '0.1.0', local_python_versionsuffix),
+]
+
+dependencies = [
+    ('Python', '3.8.2'),
+    ('libpng', '1.6.37'),
+    ('libjpeg-turbo', '2.0.4'),
+    ('netCDF', '4.7.4'),
+    ('GSL', '2.6'),
+    ('zlib', '1.2.11'),
+    ('gzip', '1.10'),
+    ('cURL', '7.69.1'),
+    ('HDF5', '1.10.6'),
+    ('tbb', '2020.1'),
+    ('PCRE', '8.44'),
+    ('libxml2', '2.9.10'),
+    ('FFmpeg', '4.2.2'),
+    ('Voro++', '0.4.6'),
+    ('kim-api', '2.1.3'),
+    ('Eigen', '3.3.7'),
+    ('yaff', '1.6.0', local_python_versionsuffix),
+    ('PLUMED', '2.6.0', local_python_versionsuffix),
+    ('ScaFaCoS', '1.0.1'),
+    ('VTK', '8.2.0', local_python_versionsuffix),
+]
+
+# 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
+# configopts = " "
+
+# auto-enabled by easyblock
+# 'GPU'    - if cuda package is present and kokkos is disabled
+# 'KOKKOS' - if kokkos is enabled (by default)
+#
+# not enabled (yet), needs more work/additional dependencies:
+# 'LATTE', - https://lammps.sandia.gov/doc/Build_extras.html#latte-package
+# 'MSCG',  - https://lammps.sandia.gov/doc/Build_extras.html#mscg-package
+general_packages = [
+    'ASPHERE', 'BODY', 'CLASS2', 'COLLOID', 'COMPRESS', 'CORESHELL', 'DIPOLE',
+    'GRANULAR', 'KIM', 'KSPACE', 'MANYBODY', 'MC', 'MESSAGE', 'MISC',
+    'MOLECULE', 'MPIIO', 'PERI', 'POEMS', 'PYTHON', 'QEQ', 'REPLICA', 'RIGID',
+    'SHOCK', 'SNAP', 'SPIN', 'SRD', 'VORONOI',
+]
+
+# not enabled (yet), needs more work/additional dependencies:
+# ADIOS - https://lammps.sandia.gov/doc/Build_extras.html#user-adios-package
+# AWPMD - https://lammps.sandia.gov/doc/Build_extras.html#user-awpmd-package
+# QUIP  - https://lammps.sandia.gov/doc/Build_extras.html#user-quip-package
+user_packages = [
+    'ATC', 'BOCS', 'CGDNA', 'CGSDK', 'COLVARS', 'DIFFRACTION', 'DPD', 'DRUDE',
+    'EFF', 'FEP', 'H5MD', 'LB', 'MANIFOLD', 'MEAMC', 'MESO', 'MGPT', 'MISC',
+    'MOFFF', 'MOLFILE', 'NETCDF', 'PHONON', 'PLUMED', 'PTM', 'QTB', 'REAXC',
+    'SCAFACOS', 'SMD', 'SMTBQ', 'SPH', 'TALLY', 'UEF', 'YAFF', 'VTK'
+]
+
+enhance_sanity_check = True
+
+# run short test case to make sure installation doesn't produce blatently incorrect results;
+# this catches a problem where having the USER-INTEL package enabled causes trouble when installing with intel/2019b
+sanity_check_commands = ["cd %(builddir)s && python lammps_vs_yaff_test_single_point_energy.py"]
+
+moduleclass = 'chem'