{chem}[foss/2024a][foss/2023b] LAMMPS v29Aug2024_update2, LAMMPS v2Aug2023_update2, w/ kokkos & CUDA by lorisercole · Pull Request #23117 · easybuilders/easybuild-easyconfigs

lorisercole · 2025-06-17T11:48:51Z

(created using eb --new-pr)
Add easyconfigs for LAMMPS:

[foss/2024a] 29Aug2024_update2 + kokkos + CUDA 12.6.0
[foss/2024a] 29Aug2024_update2 + kokkos
[foss/2023b] 29Aug2024_update2 + kokkos + CUDA 12.4.0
[foss/2024a] 2Aug2023_update2 + kokkos + CUDA 12.6.0

and their foss/2024a dependencies:

archspec-0.2.5
kim-api-2.4.1
MDI-1.4.26
PLUMED-2.9.3
ScaFaCoS-1.0.4
Requires don't forcibly set $LD_LIBRARY_PATH in LAMMPS sanity check easybuild-easyblocks#3776

…ss-2023b` and `foss-2024a`. Add easyconfig for LAMMPS 2Aug2023_update2 + kokkos + CUDA for `foss/2024a`.

github-actions · 2025-06-17T11:49:37Z

Updated software `archspec-0.2.5-GCCcore-13.3.0.eb`

Diff against archspec-0.2.5-GCCcore-12.3.0.eb

easybuild/easyconfigs/a/archspec/archspec-0.2.5-GCCcore-12.3.0.eb

diff --git a/easybuild/easyconfigs/a/archspec/archspec-0.2.5-GCCcore-12.3.0.eb b/easybuild/easyconfigs/a/archspec/archspec-0.2.5-GCCcore-13.3.0.eb
index 3d95036b18..3070f0312a 100644
--- a/easybuild/easyconfigs/a/archspec/archspec-0.2.5-GCCcore-12.3.0.eb
+++ b/easybuild/easyconfigs/a/archspec/archspec-0.2.5-GCCcore-13.3.0.eb
@@ -6,17 +6,17 @@ version = '0.2.5'
 homepage = 'https://github.com/archspec/archspec'
 description = "A library for detecting, labeling, and reasoning about microarchitectures"
 
-toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
 sources = [SOURCE_TAR_GZ]
 checksums = ['5bec8dfc5366ff299071200466dc9572d56db4e43abca3c66bdd62bc2b731a2a']
 
 builddependencies = [
-    ('binutils', '2.40'),
-    ('poetry', '1.5.1'),
+    ('binutils', '2.42'),
+    ('poetry', '1.8.3'),
 ]
 
-dependencies = [('Python', '3.11.3')]
+dependencies = [('Python', '3.12.3')]
 
 sanity_check_commands = ["python -c 'from archspec.cpu import host; print(host())'"]

Diff against archspec-0.2.4-GCCcore-13.3.0.eb

easybuild/easyconfigs/a/archspec/archspec-0.2.4-GCCcore-13.3.0.eb

diff --git a/easybuild/easyconfigs/a/archspec/archspec-0.2.4-GCCcore-13.3.0.eb b/easybuild/easyconfigs/a/archspec/archspec-0.2.5-GCCcore-13.3.0.eb
index 5c94eef5d3..3070f0312a 100644
--- a/easybuild/easyconfigs/a/archspec/archspec-0.2.4-GCCcore-13.3.0.eb
+++ b/easybuild/easyconfigs/a/archspec/archspec-0.2.5-GCCcore-13.3.0.eb
@@ -1,7 +1,7 @@
 easyblock = 'PythonPackage'
 
 name = 'archspec'
-version = '0.2.4'
+version = '0.2.5'
 
 homepage = 'https://github.com/archspec/archspec'
 description = "A library for detecting, labeling, and reasoning about microarchitectures"
@@ -9,7 +9,7 @@ description = "A library for detecting, labeling, and reasoning about microarchi
 toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
 sources = [SOURCE_TAR_GZ]
-checksums = ['eabbae22f315d24cc2ce786a092478ec8e245208c9877fb213c2172a6ecb9302']
+checksums = ['5bec8dfc5366ff299071200466dc9572d56db4e43abca3c66bdd62bc2b731a2a']
 
 builddependencies = [
     ('binutils', '2.42'),

Updated software `kim-api-2.4.1-GCC-13.3.0.eb`

Diff against kim-api-2.3.0-GCC-13.2.0.eb

easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-GCC-13.2.0.eb

diff --git a/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-GCC-13.2.0.eb b/easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-GCC-13.3.0.eb
index 366b9dc4f2..bed51fb55a 100644
--- a/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-GCC-13.2.0.eb
+++ b/easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-GCC-13.3.0.eb
@@ -1,7 +1,7 @@
 easyblock = 'CMakeMake'
 
 name = 'kim-api'
-version = '2.3.0'
+version = '2.4.1'
 
 homepage = 'https://openkim.org/'
 description = """Open Knowledgebase of Interatomic Models.
@@ -18,14 +18,14 @@ or
 to install them all.
  """
 
-toolchain = {'name': 'GCC', 'version': '13.2.0'}
+toolchain = {'name': 'GCC', 'version': '13.3.0'}
 
 source_urls = ['https://s3.openkim.org/kim-api/']
 sources = ['%(name)s-%(version)s.txz']
-checksums = ['93673bb8fbc0625791f2ee67915d1672793366d10cabc63e373196862c14f991']
+checksums = ['225e3136d43e416a4424551e9e5f6d92cc6ecfe11389a1b6e97d6dcdfed83d44']
 
 dependencies = [
-    ('CMake', '3.27.6'),  # Also needed to install models, thus not just a builddependency.
+    ('CMake', '3.29.3'),  # Also needed to install models, thus not just a builddependency.
 ]
 
 maxparallel = 1

Diff against kim-api-2.3.0-intel-compilers-2023.1.0.eb

easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-intel-compilers-2023.1.0.eb

diff --git a/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-intel-compilers-2023.1.0.eb b/easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-GCC-13.3.0.eb
index ec5e132078..bed51fb55a 100644
--- a/easybuild/easyconfigs/k/kim-api/kim-api-2.3.0-intel-compilers-2023.1.0.eb
+++ b/easybuild/easyconfigs/k/kim-api/kim-api-2.4.1-GCC-13.3.0.eb
@@ -1,7 +1,7 @@
 easyblock = 'CMakeMake'
 
 name = 'kim-api'
-version = '2.3.0'
+version = '2.4.1'
 
 homepage = 'https://openkim.org/'
 description = """Open Knowledgebase of Interatomic Models.
@@ -18,14 +18,14 @@ or
 to install them all.
  """
 
-toolchain = {'name': 'intel-compilers', 'version': '2023.1.0'}
+toolchain = {'name': 'GCC', 'version': '13.3.0'}
 
 source_urls = ['https://s3.openkim.org/kim-api/']
 sources = ['%(name)s-%(version)s.txz']
-checksums = ['93673bb8fbc0625791f2ee67915d1672793366d10cabc63e373196862c14f991']
+checksums = ['225e3136d43e416a4424551e9e5f6d92cc6ecfe11389a1b6e97d6dcdfed83d44']
 
 dependencies = [
-    ('CMake', '3.26.3'),  # Also needed to install models, thus not just a builddependency.
+    ('CMake', '3.29.3'),  # Also needed to install models, thus not just a builddependency.
 ]
 
 maxparallel = 1

Updated software `LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb`

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-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb
index 1c4e71cba4..83ba98634e 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb
@@ -1,5 +1,5 @@
 name = 'LAMMPS'
-version = '2Aug2023_update2'
+version = '29Aug2024_update2'
 _cuda_suffix = '-CUDA-%(cudaver)s'
 versionsuffix = '-kokkos' + _cuda_suffix
 
@@ -15,60 +15,57 @@ 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': '2023b'}
+toolchainopts = {'openmp': True, 'usempi': True, 'extra_cxxflags': '-D_CMPCCXADDINTRIN_H_INCLUDED'}
+# '-D_CMPCCXADDINTRIN_H_INCLUDED' flag is required to avoid the following errors,
+# likely due to an incompatibility between the GCC 13.2.0 and NVCC CUDA 12.4.0:
+#   [...]/GCCcore/13.2.0/lib/gcc/x86_64-pc-linux-gnu/13.2.0/include/cmpccxaddintrin.h(63):
+#     error: identifier "__builtin_ia32_cmpccxadd" is undefined
+#   [...]/GCCcore/13.2.0/lib/gcc/x86_64-pc-linux-gnu/13.2.0/include/cmpccxaddintrin.h(71):
+#     error: identifier "__builtin_ia32_cmpccxadd64" is undefined
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = ['stable_%(version)s.tar.gz']
 patches = [
     'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
-    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
 ]
 checksums = [
-    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
+    {'stable_29Aug2024_update2.tar.gz': 'f8ca3f021a819ced8658055f7750e235c51b4937ddb621cf1bd7bee08e0b6266'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
-    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
-     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
 ]
 
 builddependencies = [
-    ('CMake', '3.29.3'),
-    ('pkgconf', '2.2.0'),
-    ('archspec', '0.2.5'),
+    ('CMake', '3.27.6'),
+    ('pkgconf', '2.0.3'),
+    ('archspec', '0.2.2'),
 ]
 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'),
+    ('CUDA', '12.4.0', '', SYSTEM),
+    ('UCX-CUDA', '1.15.0', _cuda_suffix),
+    ('NCCL', '2.20.5', _cuda_suffix),
+    ('Python', '3.11.5'),
+    ('libpng', '1.6.40'),
     ('libjpeg-turbo', '3.0.1'),
     ('netCDF', '4.9.2'),
-    ('GSL', '2.8'),
-    ('zlib', '1.3.1'),
+    ('GSL', '2.7'),
+    ('zlib', '1.2.13'),
     ('gzip', '1.13'),
-    ('cURL', '8.7.1'),
-    ('HDF5', '1.14.5'),
+    ('cURL', '8.3.0'),
+    ('HDF5', '1.14.3'),
     ('PCRE', '8.45'),
-    ('libxml2', '2.12.7'),
-    ('FFmpeg', '7.0.2'),
+    ('libxml2', '2.11.5'),
+    ('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', '2.9.2'),
+    ('SciPy-bundle', '2023.11'),
     # 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'),
+    ('MDI', '1.4.29'),
 ]
 if ARCH == 'x86_64':
     # TBB and ScaFaCos are an optional dependency when building on Intel arch

Diff against LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb
index 7b9b8fa3da..83ba98634e 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb
@@ -1,6 +1,7 @@
 name = 'LAMMPS'
 version = '29Aug2024_update2'
-versionsuffix = '-kokkos'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix = '-kokkos' + _cuda_suffix
 
 homepage = 'https://www.lammps.org'
 description = """LAMMPS is a classical molecular dynamics code, and an acronym
@@ -14,8 +15,14 @@ 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}
+toolchain = {'name': 'foss', 'version': '2023b'}
+toolchainopts = {'openmp': True, 'usempi': True, 'extra_cxxflags': '-D_CMPCCXADDINTRIN_H_INCLUDED'}
+# '-D_CMPCCXADDINTRIN_H_INCLUDED' flag is required to avoid the following errors,
+# likely due to an incompatibility between the GCC 13.2.0 and NVCC CUDA 12.4.0:
+#   [...]/GCCcore/13.2.0/lib/gcc/x86_64-pc-linux-gnu/13.2.0/include/cmpccxaddintrin.h(63):
+#     error: identifier "__builtin_ia32_cmpccxadd" is undefined
+#   [...]/GCCcore/13.2.0/lib/gcc/x86_64-pc-linux-gnu/13.2.0/include/cmpccxaddintrin.h(71):
+#     error: identifier "__builtin_ia32_cmpccxadd64" is undefined
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
@@ -30,32 +37,35 @@ checksums = [
 ]
 
 builddependencies = [
-    ('CMake', '3.29.3'),
-    ('pkgconf', '2.2.0'),
-    ('archspec', '0.2.5'),
+    ('CMake', '3.27.6'),
+    ('pkgconf', '2.0.3'),
+    ('archspec', '0.2.2'),
 ]
 dependencies = [
-    ('Python', '3.12.3'),
-    ('libpng', '1.6.43'),
+    ('CUDA', '12.4.0', '', SYSTEM),
+    ('UCX-CUDA', '1.15.0', _cuda_suffix),
+    ('NCCL', '2.20.5', _cuda_suffix),
+    ('Python', '3.11.5'),
+    ('libpng', '1.6.40'),
     ('libjpeg-turbo', '3.0.1'),
     ('netCDF', '4.9.2'),
-    ('GSL', '2.8'),
-    ('zlib', '1.3.1'),
+    ('GSL', '2.7'),
+    ('zlib', '1.2.13'),
     ('gzip', '1.13'),
-    ('cURL', '8.7.1'),
-    ('HDF5', '1.14.5'),
+    ('cURL', '8.3.0'),
+    ('HDF5', '1.14.3'),
     ('PCRE', '8.45'),
-    ('libxml2', '2.12.7'),
-    ('FFmpeg', '7.0.2'),
+    ('libxml2', '2.11.5'),
+    ('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', '2.9.2'),
+    ('SciPy-bundle', '2023.11'),
     # 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'),
+    ('MDI', '1.4.29'),
 ]
 if ARCH == 'x86_64':
     # TBB and ScaFaCos are an optional dependency when building on Intel arch
@@ -179,4 +189,8 @@ general_packages = [
 # - MSCG
 # - QMMM (setup seems complex)
 
+# hardware-specific option
+# note: only the highest capability will be used
+# cuda_compute_capabilities = ['9.0']
+
 moduleclass = 'chem'

Updated software `LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb`

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-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
index 1c4e71cba4..5718be3675 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
@@ -1,5 +1,5 @@
 name = 'LAMMPS'
-version = '2Aug2023_update2'
+version = '29Aug2024_update2'
 _cuda_suffix = '-CUDA-%(cudaver)s'
 versionsuffix = '-kokkos' + _cuda_suffix
 
@@ -18,25 +18,22 @@ 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:
+# 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
+# error: identifier "__builtin_ia32_sttilecfg" is undefined
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = ['stable_%(version)s.tar.gz']
 patches = [
     'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
-    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
 ]
 checksums = [
-    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
+    {'stable_29Aug2024_update2.tar.gz': 'f8ca3f021a819ced8658055f7750e235c51b4937ddb621cf1bd7bee08e0b6266'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
-    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
-     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
 ]
 
 builddependencies = [

Diff against LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
index 7b9b8fa3da..5718be3675 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
@@ -1,6 +1,7 @@
 name = 'LAMMPS'
 version = '29Aug2024_update2'
-versionsuffix = '-kokkos'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix = '-kokkos' + _cuda_suffix
 
 homepage = 'https://www.lammps.org'
 description = """LAMMPS is a classical molecular dynamics code, and an acronym
@@ -15,7 +16,13 @@ functionality.
 """
 
 toolchain = {'name': 'foss', 'version': '2024a'}
-toolchainopts = {'openmp': True, 'usempi': True}
+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
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
@@ -35,6 +42,9 @@ builddependencies = [
     ('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'),
@@ -179,4 +189,8 @@ general_packages = [
 # - MSCG
 # - QMMM (setup seems complex)
 
+# hardware-specific option
+# note: only the highest capability will be used
+# cuda_compute_capabilities = ['9.0']
+
 moduleclass = 'chem'

Updated software `LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb`

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-29Aug2024_update2-foss-2024a-kokkos.eb
index 1c4e71cba4..7b9b8fa3da 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb
@@ -1,7 +1,6 @@
 name = 'LAMMPS'
-version = '2Aug2023_update2'
-_cuda_suffix = '-CUDA-%(cudaver)s'
-versionsuffix = '-kokkos' + _cuda_suffix
+version = '29Aug2024_update2'
+versionsuffix = '-kokkos'
 
 homepage = 'https://www.lammps.org'
 description = """LAMMPS is a classical molecular dynamics code, and an acronym
@@ -16,27 +15,18 @@ 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
+toolchainopts = {'openmp': True, 'usempi': True}
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = ['stable_%(version)s.tar.gz']
 patches = [
     'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
-    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
 ]
 checksums = [
-    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
+    {'stable_29Aug2024_update2.tar.gz': 'f8ca3f021a819ced8658055f7750e235c51b4937ddb621cf1bd7bee08e0b6266'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
-    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
-     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
 ]
 
 builddependencies = [
@@ -45,9 +35,6 @@ builddependencies = [
     ('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'),
@@ -192,8 +179,4 @@ general_packages = [
 # - MSCG
 # - QMMM (setup seems complex)
 
-# hardware-specific option
-# note: only the highest capability will be used
-# cuda_compute_capabilities = ['9.0']
-
 moduleclass = 'chem'

Diff against LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb
index 5718be3675..7b9b8fa3da 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb
@@ -1,7 +1,6 @@
 name = 'LAMMPS'
 version = '29Aug2024_update2'
-_cuda_suffix = '-CUDA-%(cudaver)s'
-versionsuffix = '-kokkos' + _cuda_suffix
+versionsuffix = '-kokkos'
 
 homepage = 'https://www.lammps.org'
 description = """LAMMPS is a classical molecular dynamics code, and an acronym
@@ -16,13 +15,7 @@ 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
+toolchainopts = {'openmp': True, 'usempi': True}
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
@@ -42,9 +35,6 @@ builddependencies = [
     ('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'),
@@ -189,8 +179,4 @@ general_packages = [
 # - MSCG
 # - QMMM (setup seems complex)
 
-# hardware-specific option
-# note: only the highest capability will be used
-# cuda_compute_capabilities = ['9.0']
-
 moduleclass = 'chem'

Updated software `LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb`

Diff against LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
index 7b9b8fa3da..1c4e71cba4 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
@@ -1,6 +1,7 @@
 name = 'LAMMPS'
-version = '29Aug2024_update2'
-versionsuffix = '-kokkos'
+version = '2Aug2023_update2'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix = '-kokkos' + _cuda_suffix
 
 homepage = 'https://www.lammps.org'
 description = """LAMMPS is a classical molecular dynamics code, and an acronym
@@ -15,18 +16,27 @@ functionality.
 """
 
 toolchain = {'name': 'foss', 'version': '2024a'}
-toolchainopts = {'openmp': True, 'usempi': True}
+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
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = ['stable_%(version)s.tar.gz']
 patches = [
     'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
+    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
 ]
 checksums = [
-    {'stable_29Aug2024_update2.tar.gz': 'f8ca3f021a819ced8658055f7750e235c51b4937ddb621cf1bd7bee08e0b6266'},
+    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
+    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
+     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
 ]
 
 builddependencies = [
@@ -35,6 +45,9 @@ builddependencies = [
     ('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'),
@@ -179,4 +192,8 @@ general_packages = [
 # - MSCG
 # - QMMM (setup seems complex)
 
+# hardware-specific option
+# note: only the highest capability will be used
+# cuda_compute_capabilities = ['9.0']
+
 moduleclass = 'chem'

Diff against LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
index 5718be3675..1c4e71cba4 100644
--- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb
@@ -1,5 +1,5 @@
 name = 'LAMMPS'
-version = '29Aug2024_update2'
+version = '2Aug2023_update2'
 _cuda_suffix = '-CUDA-%(cudaver)s'
 versionsuffix = '-kokkos' + _cuda_suffix
 
@@ -18,22 +18,25 @@ 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:
+# 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
+#     error: identifier "__builtin_ia32_sttilecfg" is undefined
 
 # 'https://github.com/lammps/lammps/archive/'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = ['stable_%(version)s.tar.gz']
 patches = [
     'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
+    'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
 ]
 checksums = [
-    {'stable_29Aug2024_update2.tar.gz': 'f8ca3f021a819ced8658055f7750e235c51b4937ddb621cf1bd7bee08e0b6266'},
+    {'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
     {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
      '723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
+    {'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
+     '6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
 ]
 
 builddependencies = [

Updated software `MDI-1.4.26-gompi-2024a.eb`

Diff against MDI-1.4.29-gompi-2023b.eb

easybuild/easyconfigs/m/MDI/MDI-1.4.29-gompi-2023b.eb

diff --git a/easybuild/easyconfigs/m/MDI/MDI-1.4.29-gompi-2023b.eb b/easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2024a.eb
index d4321b7ee7..6f1d4b5b05 100644
--- a/easybuild/easyconfigs/m/MDI/MDI-1.4.29-gompi-2023b.eb
+++ b/easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2024a.eb
@@ -3,7 +3,7 @@
 
 easyblock = 'CMakeMake'
 name = 'MDI'
-version = '1.4.29'
+version = '1.4.26'
 
 homepage = 'https://github.com/MolSSI-MDI/MDI_Library'
 description = """The MolSSI Driver Interface (MDI) project provides a
@@ -18,18 +18,18 @@ extensible. Communication between codes is handled by the MDI Library, which
 enables tight coupling between codes using either the MPI or TCP/IP methods.
 """
 
-toolchain = {'name': 'gompi', 'version': '2023b'}
+toolchain = {'name': 'gompi', 'version': '2024a'}
 
 source_urls = ['https://github.com/MolSSI-MDI/MDI_Library/archive']
 sources = ['v%(version)s.tar.gz']
-checksums = ['6fb9ab2cf01c1a88a183bb481313f3131f0afd041ddea7aeacabe857fbdcb6ad']
+checksums = ['8cbd80ae9adf44394b693fe812b8e4e8ca506173b3ca1f31002adbe7eaf61362']
 
 builddependencies = [
-    ('CMake', '3.27.6'),
+    ('CMake', '3.29.3'),
 ]
 
 dependencies = [
-    ('Python', '3.11.5'),
+    ('Python', '3.12.3'),
 ]
 
 # perform iterative build to get both static and shared libraries

Diff against MDI-1.4.26-gompi-2023a.eb

easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2023a.eb

diff --git a/easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2023a.eb b/easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2024a.eb
index 6d2657f62a..6f1d4b5b05 100644
--- a/easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2023a.eb
+++ b/easybuild/easyconfigs/m/MDI/MDI-1.4.26-gompi-2024a.eb
@@ -18,18 +18,18 @@ extensible. Communication between codes is handled by the MDI Library, which
 enables tight coupling between codes using either the MPI or TCP/IP methods.
 """
 
-toolchain = {'name': 'gompi', 'version': '2023a'}
+toolchain = {'name': 'gompi', 'version': '2024a'}
 
 source_urls = ['https://github.com/MolSSI-MDI/MDI_Library/archive']
 sources = ['v%(version)s.tar.gz']
 checksums = ['8cbd80ae9adf44394b693fe812b8e4e8ca506173b3ca1f31002adbe7eaf61362']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.29.3'),
 ]
 
 dependencies = [
-    ('Python', '3.11.3'),
+    ('Python', '3.12.3'),
 ]
 
 # perform iterative build to get both static and shared libraries

Updated software `PLUMED-2.9.3-foss-2024a.eb`

Diff against PLUMED-2.9.2-foss-2023b.eb

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2023b.eb

diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2023b.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2024a.eb
index 3ed5ad9b82..0e44fc2634 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.2-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2024a.eb
@@ -1,7 +1,7 @@
 easyblock = 'ConfigureMake'
 
 name = 'PLUMED'
-version = '2.9.2'
+version = '2.9.3'
 
 homepage = 'https://www.plumed.org'
 description = """PLUMED is an open source library for free energy calculations in molecular systems which
@@ -11,23 +11,24 @@ description = """PLUMED is an open source library for free energy calculations i
  The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
 """
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 toolchainopts = {'usempi': 'True'}
 
 source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
 sources = [SOURCE_TGZ]
-checksums = ['6fc23fe31074ad6b7a0eb9e2441fce5b3d92514d0d87206594c59c75e4c83d6e']
+checksums = ['2ba5095bc7c7cfde1ca95780c1240d852b7dc1b00c9de5b31e607120449ff827']
 
 builddependencies = [
-    ('xxd', '9.1.0307'),
+    ('xxd', '9.1.1275'),
 ]
 
 dependencies = [
-    ('zlib', '1.2.13'),
-    ('GSL', '2.7'),
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
-    ('Boost', '1.83.0'),
+    ('zlib', '1.3.1'),
+    ('GSL', '2.8'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('Cython', '3.0.10'),  # Cython is not included in Python-bundle-PyPI > 2023
+    ('Boost', '1.85.0'),
 ]
 
 preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '

Diff against PLUMED-2.9.0-foss-2023a.eb

easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-foss-2023a.eb

diff --git a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-foss-2023a.eb b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2024a.eb
index b08db49309..0e44fc2634 100644
--- a/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.0-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/PLUMED/PLUMED-2.9.3-foss-2024a.eb
@@ -1,7 +1,7 @@
 easyblock = 'ConfigureMake'
 
 name = 'PLUMED'
-version = '2.9.0'
+version = '2.9.3'
 
 homepage = 'https://www.plumed.org'
 description = """PLUMED is an open source library for free energy calculations in molecular systems which
@@ -11,23 +11,24 @@ description = """PLUMED is an open source library for free energy calculations i
  The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
 """
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 toolchainopts = {'usempi': 'True'}
 
 source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
 sources = [SOURCE_TGZ]
-checksums = ['534db9ccb9446844f3e99ecdff091ad79c014ce9c4afe212c1536e19f85ab0d1']
+checksums = ['2ba5095bc7c7cfde1ca95780c1240d852b7dc1b00c9de5b31e607120449ff827']
 
 builddependencies = [
-    ('xxd', '9.0.2112'),
+    ('xxd', '9.1.1275'),
 ]
 
 dependencies = [
-    ('zlib', '1.2.13'),
-    ('GSL', '2.7'),
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('Boost', '1.82.0'),
+    ('zlib', '1.3.1'),
+    ('GSL', '2.8'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('Cython', '3.0.10'),  # Cython is not included in Python-bundle-PyPI > 2023
+    ('Boost', '1.85.0'),
 ]
 
 preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '

Updated software `ScaFaCoS-1.0.4-foss-2024a.eb`

Diff against ScaFaCoS-1.0.4-foss-2023b.eb

easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2023b.eb

diff --git a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2023b.eb b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2024a.eb
index d724f5b901..a28b6d186c 100644
--- a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2023b.eb
+++ b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2024a.eb
@@ -6,7 +6,7 @@ version = '1.0.4'
 homepage = 'http://www.scafacos.de/'
 description = """ScaFaCoS is a library of scalable fast coulomb solvers."""
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 toolchainopts = {'usempi': True}
 
 source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
@@ -16,13 +16,13 @@ checksums = [
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
-    ('pkgconf', '2.0.3'),
+    ('Autotools', '20231222'),
+    ('pkgconf', '2.2.0'),
 ]
 
 dependencies = [
     ('GMP', '6.3.0'),
-    ('GSL', '2.7'),
+    ('GSL', '2.8'),
 ]
 
 preconfigopts = 'unset F77 && '

Diff against ScaFaCoS-1.0.4-foss-2023a.eb

easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2023a.eb

diff --git a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2023a.eb b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2024a.eb
index 4a1b88c83d..a28b6d186c 100644
--- a/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2023a.eb
+++ b/easybuild/easyconfigs/s/ScaFaCoS/ScaFaCoS-1.0.4-foss-2024a.eb
@@ -6,7 +6,7 @@ version = '1.0.4'
 homepage = 'http://www.scafacos.de/'
 description = """ScaFaCoS is a library of scalable fast coulomb solvers."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 toolchainopts = {'usempi': True}
 
 source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
@@ -16,13 +16,13 @@ checksums = [
 ]
 
 builddependencies = [
-    ('Autotools', '20220317'),
-    ('pkgconf', '1.9.5'),
+    ('Autotools', '20231222'),
+    ('pkgconf', '2.2.0'),
 ]
 
 dependencies = [
-    ('GMP', '6.2.1'),
-    ('GSL', '2.7'),
+    ('GMP', '6.3.0'),
+    ('GSL', '2.8'),
 ]
 
 preconfigopts = 'unset F77 && '

Crivella · 2025-06-17T12:54:55Z

@boegelbot please test @ jsc-zen3-a100
EB_ARGS="--installpath=/tmp/$USER/pr-23117 --include-easyblocks-from-pr=3776"
CORE_CNT=16

boegelbot · 2025-06-17T13:00:11Z

@Crivella: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23117 EB_ARGS="--installpath=/tmp/$USER/pr-23117 --include-easyblocks-from-pr=3776" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23117 --ntasks="16" --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 6845

Test results coming soon (I hope)...

Details

- notification for comment with ID 2980275987 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2025-06-17T15:15:16Z

Test report by @boegelbot
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3776
SUCCESS
Build succeeded for 9 out of 9 (9 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 555.42.06, Python 3.9.21
See https://gist.github.com/boegelbot/a85cc5445c274cf11107a95a6c77c068 for a full test report.

Crivella

LGTM

Crivella · 2025-06-18T10:40:43Z

Going in, thanks @lorisercole!

Add easyconfigs for LAMMPS 29Aug2024_update2 + kokkos + CUDA with `fo…

cb372c4

…ss-2023b` and `foss-2024a`. Add easyconfig for LAMMPS 2Aug2023_update2 + kokkos + CUDA for `foss/2024a`.

github-actions bot added the update label Jun 17, 2025

Crivella mentioned this pull request Jun 18, 2025

don't forcibly set $LD_LIBRARY_PATH in LAMMPS sanity check easybuilders/easybuild-easyblocks#3776

Merged

Crivella added this to the next release (5.1.1?) milestone Jun 18, 2025

Crivella self-assigned this Jun 18, 2025

Crivella approved these changes Jun 18, 2025

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Crivella merged commit c885fd5 into easybuilders:develop Jun 18, 2025
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lorisercole deleted the 20250617134849_new_pr_LAMMPS29Aug2024_update2 branch June 19, 2025 09:04

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{chem}[foss/2024a][foss/2023b] LAMMPS v29Aug2024_update2, LAMMPS v2Aug2023_update2, w/ kokkos & CUDA#23117

{chem}[foss/2024a][foss/2023b] LAMMPS v29Aug2024_update2, LAMMPS v2Aug2023_update2, w/ kokkos & CUDA#23117
Crivella merged 1 commit intoeasybuilders:developfrom
lorisercole:20250617134849_new_pr_LAMMPS29Aug2024_update2

lorisercole commented Jun 17, 2025 •

edited by Crivella

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lorisercole commented Jun 17, 2025 • edited by Crivella Loading Uh oh! There was an error while loading. Please reload this page.

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github-actions bot commented Jun 17, 2025

Updated software archspec-0.2.5-GCCcore-13.3.0.eb

Updated software kim-api-2.4.1-GCC-13.3.0.eb

Updated software LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb

Updated software LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

Updated software LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb

Updated software LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb

Updated software MDI-1.4.26-gompi-2024a.eb

Updated software PLUMED-2.9.3-foss-2024a.eb

Updated software ScaFaCoS-1.0.4-foss-2024a.eb

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lorisercole commented Jun 17, 2025 •

edited by Crivella

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Updated software `archspec-0.2.5-GCCcore-13.3.0.eb`

Updated software `kim-api-2.4.1-GCC-13.3.0.eb`

Updated software `LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb`

Updated software `LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb`

Updated software `LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb`

Updated software `LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb`

Updated software `MDI-1.4.26-gompi-2024a.eb`

Updated software `PLUMED-2.9.3-foss-2024a.eb`

Updated software `ScaFaCoS-1.0.4-foss-2024a.eb`