diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_install-deepmd-plugin.patch b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_install-deepmd-plugin.patch new file mode 100644 index 00000000000..1d5473e710f --- /dev/null +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_install-deepmd-plugin.patch @@ -0,0 +1,12 @@ +Add include line for the DeePMD-kit plugin +See DeepMD documentation: https://docs.deepmodeling.com/projects/deepmd/en/stable/install/install-lammps.html#with-cmake +Author: Lara Peeters (UGent) +diff -ruN lammps-stable_29Aug2024.orig/cmake/CMakeLists.txt lammps-stable_29Aug2024/cmake/CMakeLists.txt +--- lammps-stable_29Aug2024.orig/cmake/CMakeLists.txt 2024-08-30 02:47:52.000000000 +0200 ++++ lammps-stable_29Aug2024/cmake/CMakeLists.txt 2025-06-20 10:17:41.184817337 +0200 +@@ -1091,3 +1091,5 @@ + message(STATUS "Collecting code coverage data") + endif() + endif() ++ ++include(${deepmd_source_dir}/source/lmp/builtin.cmake) diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2023a-kokkos-with-deepmd-plugin.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2023a-kokkos-with-deepmd-plugin.eb new file mode 100644 index 00000000000..4e0caaae7e8 --- /dev/null +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2023a-kokkos-with-deepmd-plugin.eb @@ -0,0 +1,194 @@ +name = 'LAMMPS' +version = '29Aug2024_update2' +versionsuffix = '-kokkos' + "-with-deepmd-plugin" +local_DeePMDkit_version = '3.0.1' + +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': '2023a'} +toolchainopts = {'openmp': True, 'usempi': True} + +# 'https://github.com/lammps/lammps/archive/' +source_urls = [ + GITHUB_LOWER_SOURCE, + 'https://github.com/deepmodeling/deepmd-kit/archive/refs/tags/', +] +sources = [ + 'stable_%(version)s.tar.gz', + { + 'download_filename': 'v%s.tar.gz' % local_DeePMDkit_version, + 'filename': 'deepmd-v%s.tar.gz' % local_DeePMDkit_version, + }, +] +patches = [ + 'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch', + 'LAMMPS-29Aug2024_install-deepmd-plugin.patch', +] +checksums = [ + {'stable_29Aug2024_update2.tar.gz': 'f8ca3f021a819ced8658055f7750e235c51b4937ddb621cf1bd7bee08e0b6266'}, + {'deepmd-v3.0.1.tar.gz': 'e842edbc2714bc948ce708c411e5fed751e67c88d5c493c2978f11c849027dca'}, + {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch': + '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'}, + {'LAMMPS-29Aug2024_install-deepmd-plugin.patch': + 'e601be73e131ed0740553b6ceff066eca0a7a474aad3d1b9e8dd4409ac6497df'}, +] + +builddependencies = [ + ('CMake', '3.26.3'), + ('pkgconf', '1.9.5'), + ('archspec', '0.2.5'), +] +dependencies = [ + ('Python', '3.11.3'), + ('libpng', '1.6.39'), + ('libjpeg-turbo', '2.1.5.1'), + ('netCDF', '4.9.2'), + ('GSL', '2.7'), + ('zlib', '1.2.13'), + ('gzip', '1.12'), + ('cURL', '8.0.1'), + ('HDF5', '1.14.0'), + ('PCRE', '8.45'), + ('libxml2', '2.11.4'), + ('FFmpeg', '6.0'), + ('Voro++', '0.4.6'), + ('kim-api', '2.3.0'), + ('Eigen', '3.4.0'), + ('PLUMED', '2.9.0'), + ('SciPy-bundle', '2023.07'), + # VTK package is auto-disabled if this dep is not available + ('VTK', '9.3.0'), + # We use a custom build of MDI + ('MDI', '1.4.26'), + ('DeePMD-kit', local_DeePMDkit_version) +] +if ARCH == 'x86_64': + # TBB and ScaFaCos are an optional dependency when building on Intel arch + dependencies += [ + ('tbb', '2021.11.0'), + ('ScaFaCoS', '1.0.4'), + ] + +# 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) + +configopts = '-Ddeepmd_source_dir=%%(builddir)s/deepmd-kit-%s' % local_DeePMDkit_version + +moduleclass = 'chem'