{chem}[foss/2020b] LAMMPS v29Sep2021

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Sep2021-fixdoc.patch

@@ -0,0 +1,12 @@
+This is a checksum fix for building LAMMPS-29Sep2021 documentation
+--- lammps-stable_29Sep2021/cmake/Modules/Documentation.cmake.orig	2021-10-27 15:06:32.903550000 +0100
++++ lammps-stable_29Sep2021/cmake/Modules/Documentation.cmake	2021-10-27 15:08:23.557864000 +0100
+@@ -56,7 +56,7 @@
+   )
+
+   set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.3.tar.gz" CACHE STRING "URL for MathJax tarball")
+-  set(MATHJAX_MD5 "d1c98c746888bfd52ca8ebc10704f92f" CACHE STRING "MD5 checksum of MathJax tarball")
++  set(MATHJAX_MD5 "b81661c6e6ba06278e6ae37b30b0c492" CACHE STRING "MD5 checksum of MathJax tarball")
+   mark_as_advanced(MATHJAX_URL)
+
+   # download mathjax distribution and unpack to folder "mathjax"

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Sep2021-foss-2020b-kokkos.eb

@@ -0,0 +1,158 @@
+name = 'LAMMPS'
+version = '29Sep2021'
+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': '2020b'}
+toolchainopts = {'openmp': True, 'usempi': True, 'cstd': 'c++14'}
+
+# '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"},
+]
+patches = [
+    'LAMMPS-29Sep2021-fixdoc.patch',
+]
+checksums = [
+    '2dff656cb21fd9a6d46c818741c99d400cfb1b12102604844663b655fb2f893d',  # stable_29Sep2021.tar.gz
+    'c28fa5a1ea9608e4fd8686937be501c3bed8cc03ce1956f1cf0a1efce2c75349',  # lammps_vs_yaff_test_single_point_energy.py
+    'a17aec5cf67ea3542adf5dfe7eaa318cd0cfa5dbdc30960950e4e85df4774a62',  # LAMMPS-29Sep2021-fixdoc.patch
+]
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+    ('pkg-config', '0.29.2'),
+    ('archspec', '0.1.2'),
+    ('Doxygen', '1.8.20'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('libpng', '1.6.37'),
+    ('libjpeg-turbo', '2.0.5'),
+    ('netCDF', '4.7.4'),
+    ('GSL', '2.6'),
+    ('zlib', '1.2.11'),
+    ('gzip', '1.10'),
+    ('cURL', '7.72.0'),
+    ('HDF5', '1.10.7'),
+    ('tbb', '2020.3'),
+    ('PCRE', '8.44'),
+    ('libxml2', '2.9.10'),
+    ('FFmpeg', '4.3.1'),
+    ('Voro++', '0.4.6'),
+    ('kim-api', '2.2.1'),
+    ('Eigen', '3.3.8'),
+    ('yaff', '1.6.0'),
+    ('PLUMED', '2.6.2'),
+    ('ScaFaCoS', '1.0.1'),
+]
+
+# 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 "
+
+# 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:
+# 'ADIOS',  -  https://docs.lammps.org/Build_extras.html#adios
+# 'AWPMD',  - https://docs.lammps.org/Build_extras.html#awpmd
+# 'LATTE',  - https://docs.lammps.org/Build_extras.html#latte
+# 'ML-QUIP',- https://docs.lammps.org/Build_extras.html#ml-quip
+# 'MSCG',   - https://docs.lammps.org/Build_extras.html#mscg-package
+# 'QMMM',   - https://docs.lammps.org/Build_extras.html#qmmm
+# 'VTK',    - https://docs.lammps.org/Build_extras.html#vtk
+general_packages = [
+    'ASPHERE',
+    'ATC',
+    'BOCS',
+    'BODY',
+    'CGDNA',
+    'CGSDK',
+    'CLASS2',
+    'COLLOID',
+    'COLVARS',
+    'COMPRESS',
+    'CORESHELL',
+    'DIFFRACTION',
+    'DIPOLE',
+    'DPD',
+    'DRUDE',
+    'EFF',
+    'EXTRA-MOLECULE',
+    'EXTRA-PAIR',
+    'FEP',
+    'GRANULAR',
+    'H5MD',
+    'KIM',
+    'KSPACE',
+    'LB',
+    'MANIFOLD',
+    'MANYBODY',
+    'MC',
+    'MEAMC',
+    'MESO',
+    'MESSAGE',
+    'MGPT',
+    'MISC',
+    'MOFFF',
+    'MOLECULE',
+    'MOLFILE',
+    'MPIIO',
+    'NETCDF',
+    'OPENMP',
+    'PERI',
+    'PHONON',
+    'PLUMED',
+    'POEMS',
+    'PTM',
+    'PYTHON',
+    'QEQ',
+    'QTB',
+    'REAXC',
+    'REPLICA',
+    'RIGID',
+    'SCAFACOS',
+    'SDPD',
+    'SHOCK',
+    'SMD',
+    'SMTBQ',
+    'SNAP',
+    'SPH',
+    'SPIN',
+    'SRD',
+    'TALLY',
+    'UEF',
+    'VORONOI',
+    'YAFF',
+]
+
+user_packages = [
+]
+
+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'