{chem}[foss/2023a] LAMMPS v2Aug2023_update2 w/ kokkos CUDA 12.1.1 with deepmd plugin by laraPPr · Pull Request #23167 · easybuilders/easybuild-easyconfigs

laraPPr · 2025-06-20T13:05:24Z

(created using eb --new-pr)

{ai}[foss/2023a] DeePMD-kit v3.0.1, Horovod v0.28.1 w/ CUDA 12.1.1 TensorFlow 2.15.1 #22219
{chem}[foss/2023a] LAMMPS v29Aug2024_update2 w/ kokkos with deepmd plugin #23166

….1.1-with-deepmd-plugin.eb

github-actions · 2025-06-20T13:05:50Z

Updated software `LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb`

Diff against LAMMPS-22Jul2025-foss-2024a-kokkos.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb
index 8cb6d35e20..e9710e9f47 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb
@@ -1,6 +1,8 @@
 name = 'LAMMPS'
-version = '22Jul2025'
-versionsuffix = '-kokkos'
+version = '2Aug2023_update2'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix = '-kokkos' + _cuda_suffix + "-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
@@ -14,55 +16,80 @@ simulation domain. The code is designed to be easy to modify or extend with new
 functionality.
 """
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 toolchainopts = {'openmp': True, 'usempi': True}
 
 # 'https://github.com/lammps/lammps/archive/'
-source_urls = [GITHUB_LOWER_SOURCE]
-sources = ['stable_%(version)s.tar.gz']
+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-22Jul2025_install_lammps_python_package_in_eb_software_module.patch',
+    'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
+    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
     'LAMMPS-2Aug2023_python_venv.patch',
+    'LAMMPS-2Aug2023_python_wheel_requirements.patch',
+    'LAMMPS-29Aug2024_install-deepmd-plugin.patch'
 ]
 checksums = [
-    {'stable_22Jul2025.tar.gz': '38d7ab508433f33a53e11f0502aa0253945ce45d5595baf69665961c0a76da26'},
-    {'LAMMPS-22Jul2025_install_lammps_python_package_in_eb_software_module.patch':
-     '0cab0fa4dc8b2c68b45cd9df4398b9c2c37d69dcd1dc054aacb44f78698a2c84'},
+    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
+    {'deepmd-v3.0.1.tar.gz': 'e842edbc2714bc948ce708c411e5fed751e67c88d5c493c2978f11c849027dca'},
+    {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
+     '314ab1064af74ddfcf4091dfe9f90fa32cfa4100e8d01fea7b59b019575a7c51'},
+    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
+     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
     {'LAMMPS-2Aug2023_python_venv.patch': '87fd13b0c66f0886877885412ff13dfd092782e2237ba1fae157f803437828d6'},
+    {'LAMMPS-2Aug2023_python_wheel_requirements.patch':
+     'fa2b615d3cbab6f886e5aaee39cb46b5bf9a542291b919fe0b2f734ab79eeed0'},
+    {'LAMMPS-29Aug2024_install-deepmd-plugin.patch':
+     'e601be73e131ed0740553b6ceff066eca0a7a474aad3d1b9e8dd4409ac6497df'},
 ]
 
 builddependencies = [
-    ('CMake', '3.29.3'),
-    ('pkgconf', '2.2.0'),
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
     ('archspec', '0.2.5'),
-    ('PyYAML', '6.0.2'),  # needed for tests
 ]
 dependencies = [
-    ('Python', '3.12.3'),
-    ('libpng', '1.6.43'),
-    ('libjpeg-turbo', '3.0.1'),
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('UCX-CUDA', '1.14.1', _cuda_suffix),
+    ('NCCL', '2.18.3', _cuda_suffix),
+    ('Python', '3.11.3'),
+    ('libpng', '1.6.39'),
+    ('libjpeg-turbo', '2.1.5.1'),
     ('netCDF', '4.9.2'),
-    ('GSL', '2.8'),
-    ('zlib', '1.3.1'),
-    ('gzip', '1.13'),
-    ('cURL', '8.7.1'),
-    ('HDF5', '1.14.5'),
+    ('GSL', '2.7'),
+    ('zlib', '1.2.13'),
+    ('gzip', '1.12'),
+    ('cURL', '8.0.1'),
+    ('HDF5', '1.14.0'),
     ('PCRE', '8.45'),
-    ('libxml2', '2.12.7'),
-    ('FFmpeg', '7.0.2'),
+    ('libxml2', '2.11.4'),
+    ('FFmpeg', '6.0'),
     ('Voro++', '0.4.6'),
-    ('kim-api', '2.4.1'),
+    ('kim-api', '2.3.0'),
     ('Eigen', '3.4.0'),
-    ('PLUMED', '2.9.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('PLUMED', '2.9.0'),
+    ('SciPy-bundle', '2023.07'),
     # VTK package is auto-disabled if this dep is not available
-    ('VTK', '9.3.1'),
+    ('VTK', '9.3.0'),
     # We use a custom build of MDI
     ('MDI', '1.4.26'),
-    ('mpi4py', '4.0.1'),
-    ('tbb', '2021.13.0'),
-    ('ScaFaCoS', '1.0.4'),
+    ('DeePMD-kit', local_DeePMDkit_version, _cuda_suffix)
 ]
+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.
@@ -72,22 +99,15 @@ dependencies = [
 # 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'
 
-configopts = ' '.join([
-    '-DCMAKE_CXX_STANDARD=17',
-    '-DCMAKE_CXX_STANDARD_REQUIRED=on',
-])
-
 # include the following extra packages into the build
 general_packages = [
     'AMOEBA',
-    'APIP',
     'ASPHERE',
     'ATC',
     'AWPMD',
@@ -138,7 +158,6 @@ general_packages = [
     'ML-POD',
     'ML-RANN',
     'ML-SNAP',
-    'ML-UEF3',
     'MOFFF',
     'MOLECULE',
     'MOLFILE',
@@ -158,7 +177,6 @@ general_packages = [
     'REACTION',
     'REAXFF',
     'REPLICA',
-    'RHEO',
     'RIGID',
     'SCAFACOS',
     'SHOCK',
@@ -175,9 +193,18 @@ general_packages = [
 
 # 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)
 
+# hardware-specific option
+# note: only the highest capability will be used
+# cuda_compute_capabilities = ['9.0']
+
+# Enabeling the build of the DeePMD-kit plugin
+configopts = '-Ddeepmd_source_dir=%%(builddir)s/deepmd-kit-%s' % local_DeePMDkit_version
+
 moduleclass = 'chem'

Diff against LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb
index c9a2605288..e9710e9f47 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb
@@ -1,7 +1,8 @@
 name = 'LAMMPS'
-version = '22Jul2025'
+version = '2Aug2023_update2'
 _cuda_suffix = '-CUDA-%(cudaver)s'
-versionsuffix = '-kokkos' + _cuda_suffix
+versionsuffix = '-kokkos' + _cuda_suffix + "-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
@@ -15,67 +16,80 @@ simulation domain. The code is designed to be easy to modify or extend with new
 functionality.
 """
 
-toolchain = {'name': 'foss', 'version': '2024a'}
-toolchainopts = {'openmp': True, 'usempi': True, 'extra_cxxflags': '-D_AMXTILEINTRIN_H_INCLUDED'}
-# '-D_AMXTILEINTRIN_H_INCLUDED' flag is required to avoid the following errors,
-# likely due to an incompatibility between the GCC 13.3.0 and NVCC CUDA 12.6.0:
-#   [...]/GCCcore/13.3.0/lib/gcc/x86_64-pc-linux-gnu/13.3.0/include/amxtileintrin.h(42):
-#     error: identifier "__builtin_ia32_ldtilecfg" is undefined
-#   [...]/GCCcore/13.3.0/lib/gcc/x86_64-pc-linux-gnu/13.3.0/include/amxtileintrin.h(49):
-# error: identifier "__builtin_ia32_sttilecfg" is undefined
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'openmp': True, 'usempi': True}
 
 # 'https://github.com/lammps/lammps/archive/'
-source_urls = [GITHUB_LOWER_SOURCE]
-sources = ['stable_%(version)s.tar.gz']
+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-22Jul2025_install_lammps_python_package_in_eb_software_module.patch',
-    'LAMMPS-22Jul2025_cmake_kokkos_cuda_cxxflags.patch',
+    'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
+    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
     'LAMMPS-2Aug2023_python_venv.patch',
+    'LAMMPS-2Aug2023_python_wheel_requirements.patch',
+    'LAMMPS-29Aug2024_install-deepmd-plugin.patch'
 ]
 checksums = [
-    {'stable_22Jul2025.tar.gz': '38d7ab508433f33a53e11f0502aa0253945ce45d5595baf69665961c0a76da26'},
-    {'LAMMPS-22Jul2025_install_lammps_python_package_in_eb_software_module.patch':
-     '0cab0fa4dc8b2c68b45cd9df4398b9c2c37d69dcd1dc054aacb44f78698a2c84'},
-    {'LAMMPS-22Jul2025_cmake_kokkos_cuda_cxxflags.patch':
-     '54f1291f45d32e13141935ba8199f28915e178830d8f7845b038475ce345a1de'},
+    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
+    {'deepmd-v3.0.1.tar.gz': 'e842edbc2714bc948ce708c411e5fed751e67c88d5c493c2978f11c849027dca'},
+    {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
+     '314ab1064af74ddfcf4091dfe9f90fa32cfa4100e8d01fea7b59b019575a7c51'},
+    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
+     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
     {'LAMMPS-2Aug2023_python_venv.patch': '87fd13b0c66f0886877885412ff13dfd092782e2237ba1fae157f803437828d6'},
+    {'LAMMPS-2Aug2023_python_wheel_requirements.patch':
+     'fa2b615d3cbab6f886e5aaee39cb46b5bf9a542291b919fe0b2f734ab79eeed0'},
+    {'LAMMPS-29Aug2024_install-deepmd-plugin.patch':
+     'e601be73e131ed0740553b6ceff066eca0a7a474aad3d1b9e8dd4409ac6497df'},
 ]
 
 builddependencies = [
-    ('CMake', '3.29.3'),
-    ('pkgconf', '2.2.0'),
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
     ('archspec', '0.2.5'),
-    ('PyYAML', '6.0.2'),  # needed for tests
 ]
 dependencies = [
-    ('CUDA', '12.6.0', '', SYSTEM),
-    ('UCX-CUDA', '1.16.0', _cuda_suffix),
-    ('NCCL', '2.22.3', _cuda_suffix),
-    ('Python', '3.12.3'),
-    ('libpng', '1.6.43'),
-    ('libjpeg-turbo', '3.0.1'),
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('UCX-CUDA', '1.14.1', _cuda_suffix),
+    ('NCCL', '2.18.3', _cuda_suffix),
+    ('Python', '3.11.3'),
+    ('libpng', '1.6.39'),
+    ('libjpeg-turbo', '2.1.5.1'),
     ('netCDF', '4.9.2'),
-    ('GSL', '2.8'),
-    ('zlib', '1.3.1'),
-    ('gzip', '1.13'),
-    ('cURL', '8.7.1'),
-    ('HDF5', '1.14.5'),
+    ('GSL', '2.7'),
+    ('zlib', '1.2.13'),
+    ('gzip', '1.12'),
+    ('cURL', '8.0.1'),
+    ('HDF5', '1.14.0'),
     ('PCRE', '8.45'),
-    ('libxml2', '2.12.7'),
-    ('FFmpeg', '7.0.2'),
+    ('libxml2', '2.11.4'),
+    ('FFmpeg', '6.0'),
     ('Voro++', '0.4.6'),
-    ('kim-api', '2.4.1'),
+    ('kim-api', '2.3.0'),
     ('Eigen', '3.4.0'),
-    ('PLUMED', '2.9.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('PLUMED', '2.9.0'),
+    ('SciPy-bundle', '2023.07'),
     # VTK package is auto-disabled if this dep is not available
-    ('VTK', '9.3.1'),
+    ('VTK', '9.3.0'),
     # We use a custom build of MDI
     ('MDI', '1.4.26'),
-    ('mpi4py', '4.0.1'),
-    ('tbb', '2021.13.0'),
-    ('ScaFaCoS', '1.0.4'),
+    ('DeePMD-kit', local_DeePMDkit_version, _cuda_suffix)
 ]
+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.
@@ -85,22 +99,15 @@ dependencies = [
 # 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'
 
-configopts = ' '.join([
-    '-DCMAKE_CXX_STANDARD=17',
-    '-DCMAKE_CXX_STANDARD_REQUIRED=on',
-])
-
 # include the following extra packages into the build
 general_packages = [
     'AMOEBA',
-    'APIP',
     'ASPHERE',
     'ATC',
     'AWPMD',
@@ -151,7 +158,6 @@ general_packages = [
     'ML-POD',
     'ML-RANN',
     'ML-SNAP',
-    'ML-UEF3',
     'MOFFF',
     'MOLECULE',
     'MOLFILE',
@@ -171,7 +177,6 @@ general_packages = [
     'REACTION',
     'REAXFF',
     'REPLICA',
-    'RHEO',
     'RIGID',
     'SCAFACOS',
     'SHOCK',
@@ -188,13 +193,18 @@ general_packages = [
 
 # 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)
 
 # hardware-specific option
 # note: only the highest capability will be used
 # cuda_compute_capabilities = ['9.0']
 
+# Enabeling the build of the DeePMD-kit plugin
+configopts = '-Ddeepmd_source_dir=%%(builddir)s/deepmd-kit-%s' % local_DeePMDkit_version
+
 moduleclass = 'chem'

Diff against LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb
index 951a1c2710..e9710e9f47 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb
@@ -1,7 +1,8 @@
 name = 'LAMMPS'
 version = '2Aug2023_update2'
 _cuda_suffix = '-CUDA-%(cudaver)s'
-versionsuffix = '-kokkos' + _cuda_suffix
+versionsuffix = '-kokkos' + _cuda_suffix + "-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
@@ -15,67 +16,78 @@ simulation domain. The code is designed to be easy to modify or extend with new
 functionality.
 """
 
-toolchain = {'name': 'foss', 'version': '2024a'}
-toolchainopts = {'openmp': True, 'usempi': True, 'extra_cxxflags': '-D_AMXTILEINTRIN_H_INCLUDED'}
-# '-D_AMXTILEINTRIN_H_INCLUDED' flag is required to avoid the following errors,
-# likely due to an incompatibility between the GCC 13.3.0 and CUDA 12.6.0:
-#   [...]/GCCcore/13.3.0/lib/gcc/x86_64-pc-linux-gnu/13.3.0/include/amxtileintrin.h(42):
-#     error: identifier "__builtin_ia32_ldtilecfg" is undefined
-#   [...]/GCCcore/13.3.0/lib/gcc/x86_64-pc-linux-gnu/13.3.0/include/amxtileintrin.h(49):
-#     error: identifier "__builtin_ia32_sttilecfg" is undefined
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'openmp': True, 'usempi': True}
 
 # 'https://github.com/lammps/lammps/archive/'
-source_urls = [GITHUB_LOWER_SOURCE]
-sources = ['stable_%(version)s.tar.gz']
+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-2Aug2023_fix-timestep-balance-example.patch',
     'LAMMPS-2Aug2023_python_venv.patch',
+    'LAMMPS-2Aug2023_python_wheel_requirements.patch',
+    'LAMMPS-29Aug2024_install-deepmd-plugin.patch'
 ]
 checksums = [
     {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
+    {'deepmd-v3.0.1.tar.gz': 'e842edbc2714bc948ce708c411e5fed751e67c88d5c493c2978f11c849027dca'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '314ab1064af74ddfcf4091dfe9f90fa32cfa4100e8d01fea7b59b019575a7c51'},
     {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
      '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
     {'LAMMPS-2Aug2023_python_venv.patch': '87fd13b0c66f0886877885412ff13dfd092782e2237ba1fae157f803437828d6'},
+    {'LAMMPS-2Aug2023_python_wheel_requirements.patch':
+     'fa2b615d3cbab6f886e5aaee39cb46b5bf9a542291b919fe0b2f734ab79eeed0'},
+    {'LAMMPS-29Aug2024_install-deepmd-plugin.patch':
+     'e601be73e131ed0740553b6ceff066eca0a7a474aad3d1b9e8dd4409ac6497df'},
 ]
 
 builddependencies = [
-    ('CMake', '3.29.3'),
-    ('pkgconf', '2.2.0'),
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
     ('archspec', '0.2.5'),
 ]
 dependencies = [
-    ('CUDA', '12.6.0', '', SYSTEM),
-    ('UCX-CUDA', '1.16.0', _cuda_suffix),
-    ('NCCL', '2.22.3', _cuda_suffix),
-    ('Python', '3.12.3'),
-    ('libpng', '1.6.43'),
-    ('libjpeg-turbo', '3.0.1'),
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('UCX-CUDA', '1.14.1', _cuda_suffix),
+    ('NCCL', '2.18.3', _cuda_suffix),
+    ('Python', '3.11.3'),
+    ('libpng', '1.6.39'),
+    ('libjpeg-turbo', '2.1.5.1'),
     ('netCDF', '4.9.2'),
-    ('GSL', '2.8'),
-    ('zlib', '1.3.1'),
-    ('gzip', '1.13'),
-    ('cURL', '8.7.1'),
-    ('HDF5', '1.14.5'),
+    ('GSL', '2.7'),
+    ('zlib', '1.2.13'),
+    ('gzip', '1.12'),
+    ('cURL', '8.0.1'),
+    ('HDF5', '1.14.0'),
     ('PCRE', '8.45'),
-    ('libxml2', '2.12.7'),
-    ('FFmpeg', '7.0.2'),
+    ('libxml2', '2.11.4'),
+    ('FFmpeg', '6.0'),
     ('Voro++', '0.4.6'),
-    ('kim-api', '2.4.1'),
+    ('kim-api', '2.3.0'),
     ('Eigen', '3.4.0'),
-    ('PLUMED', '2.9.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('PLUMED', '2.9.0'),
+    ('SciPy-bundle', '2023.07'),
     # VTK package is auto-disabled if this dep is not available
-    ('VTK', '9.3.1'),
+    ('VTK', '9.3.0'),
     # We use a custom build of MDI
     ('MDI', '1.4.26'),
+    ('DeePMD-kit', local_DeePMDkit_version, _cuda_suffix)
 ]
 if ARCH == 'x86_64':
     # TBB and ScaFaCos are an optional dependency when building on Intel arch
     dependencies += [
-        ('tbb', '2021.13.0'),
+        ('tbb', '2021.11.0'),
         ('ScaFaCoS', '1.0.4'),
     ]
 
@@ -87,18 +99,12 @@ if ARCH == 'x86_64':
 # 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'
 
-configopts = ' '.join([
-    '-DCMAKE_CXX_STANDARD=17',
-    '-DCMAKE_CXX_STANDARD_REQUIRED=on',
-])
-
 # include the following extra packages into the build
 general_packages = [
     'AMOEBA',
@@ -198,4 +204,7 @@ general_packages = [
 # note: only the highest capability will be used
 # cuda_compute_capabilities = ['9.0']
 
+# Enabeling the build of the DeePMD-kit plugin
+configopts = '-Ddeepmd_source_dir=%%(builddir)s/deepmd-kit-%s' % local_DeePMDkit_version
+
 moduleclass = 'chem'

…ted in Python virtual environment

…not being found when installing LAMMPS 2Aug2023

adding easyconfigs: LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12…

0f4dab9

….1.1-with-deepmd-plugin.eb

laraPPr added the update label Jun 20, 2025

laraPPr mentioned this pull request Jun 20, 2025

DeePMD-kit vscentrum/vsc-software-stack#487

Open

laraPPr commented Jun 23, 2025

View reviewed changes

Comment thread ...configs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb Outdated

ûpdate checksum of patch

044e313

boegel mentioned this pull request Jun 25, 2025

{ai}[foss/2023a] DeePMD-kit v3.0.1, Horovod v0.28.1 w/ CUDA 12.1.1 TensorFlow 2.15.1 #22219

Open

laraPPr marked this pull request as draft June 25, 2025 13:08

laraPPr added 2 commits June 26, 2025 12:33

specify name of deepmd source + fix configopts

52b19b6

replace hardcoded version of deepmd in configopts

d0cb70e

laraPPr marked this pull request as ready for review June 26, 2025 10:40

add patch to pr

bdefb20

Thyre added the 2023a label Aug 18, 2025

JarneRenders mentioned this pull request Dec 2, 2025

{ai}[foss/2024a] DP-GEN v0.13.2, DeePMD-kit v3.1.1, LAMMPS v29Aug2024_update2 w/ CUDA 12.6.0, kokkos deepmd CUDA 12.6.0 #24733

Open

3 tasks

boegel added 3 commits March 6, 2026 08:56

Merge branch 'develop' into 20250620150517_new_pr_LAMMPS2Aug2023_update2

330907b

add patch to ensure that system Python packages are used and not upda…

128c142

…ted in Python virtual environment

add extra missing patch to avoid trouble with 'wheel' Python package …

e6b4c42

…not being found when installing LAMMPS 2Aug2023

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{chem}[foss/2023a] LAMMPS v2Aug2023_update2 w/ kokkos CUDA 12.1.1 with deepmd plugin#23167

{chem}[foss/2023a] LAMMPS v2Aug2023_update2 w/ kokkos CUDA 12.1.1 with deepmd plugin#23167
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laraPPr commented Jun 20, 2025 •

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laraPPr commented Jun 20, 2025 •

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Updated software `LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1-with-deepmd-plugin.eb`