diff --git a/easybuild/easyconfigs/d/DP-GEN/DP-GEN-0.13.2-foss-2024a-CUDA-12.6.0.eb b/easybuild/easyconfigs/d/DP-GEN/DP-GEN-0.13.2-foss-2024a-CUDA-12.6.0.eb
new file mode 100644
index 000000000000..96deaf35bbd2
--- /dev/null
+++ b/easybuild/easyconfigs/d/DP-GEN/DP-GEN-0.13.2-foss-2024a-CUDA-12.6.0.eb
@@ -0,0 +1,91 @@
+easyblock = 'PythonBundle'
+
+name = 'DP-GEN'
+version = '0.13.2'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://github.com/deepmodeling/deepmd-kit/'
+description = "A deep learning package for many-body potential energy representation and molecular dynamics."
+
+toolchain = {'name': 'foss', 'version': '2024a'}
+
+builddependencies = [
+    ('Cython', '3.0.10'),
+    ('Eigen', '3.4.0'),
+    ('scikit-build-core', '0.10.6'),
+    ('SWIG', '4.2.1'),
+]
+dependencies = [
+    ('ASE', '3.23.0'),
+    ('cp2k-input-tools', '0.9.1'),
+    ('CUDA', '12.6.0', '', SYSTEM),
+    ('DeePMD-kit', '3.1.1', versionsuffix),
+    ('h5py', '3.12.1'),
+    ('matplotlib', '3.9.2'),
+    ('netcdf4-python', '1.7.1.post2'),
+    ('OpenBabel', '3.1.1'),  # Use module instead of openbabel-wheel
+    ('pymatgen', '2025.6.14'),
+    ('Python', '3.12.3'),
+    ('scikit-image', '0.25.0'),
+    ('SciPy-bundle', '2024.05'),
+]
+
+exts_list = [
+    ('pycp2k', '0.2.2', {
+        'checksums': ['460291dcf01a8f042e61bfbfa1526255877a6ef67242acc27b7eec2d8909839d'],
+    }),
+    ('asciichartpy', '1.5.25', {
+        'source_tmpl': '%(name)s-%(version)s-py2.py3-none-any.whl',
+        'checksums': ['33c417a3c8ef7d0a11b98eb9ea6dd9b2c1b17559e539b207a17d26d4302d0258'],
+    }),
+    ('cp2kdata', '0.7.3', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['79e4197a81021b9861e7aae25fed7f9051f9dcf29bd6c52fb6a48d646d31e5f4'],
+    }),
+    ('custodian', '2025.10.11', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['3a69b381f9f2b8e32f41ec85a9336388bcfb0700fb35137eeab6bf7061cf1450'],
+    }),
+    ('numkit', '1.3.1', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['ce8a0864ed2ac382502bf208fe83fba50b373ba2a765427c21552b9a5736dce9'],
+    }),
+    ('gromacswrapper', '0.9.2', {
+        'modulename': 'gromacs',
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['d20ba450fc970595ea3fc83de899cb4c450fb4739ea182c5a56c2edcb80535b8'],
+    }),
+    ('dpdispatcher', '1.0.0', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['56e461c5f7162bfd779190bae07f5e563632dd78513070c3a493aa2ae87539ba'],
+    }),
+    ('mp_pyrho', '0.5.1', {
+        'modulename': 'pyrho',
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['934d90c6be35eeccc6b0d550771410b0801dbf4488aca96517f958b5045dd161'],
+    }),
+    ('pymatgen_analysis_defects', '2024.7.19', {
+        'modulename': 'pymatgen.analysis.defects',
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['185ae1246df39ee9c7475986ae5ea4ff7582f97edea4d5762248d3dcc82e0628'],
+    }),
+    ('dpgen', version, {
+        'preinstallopts': """sed -i "/'openbabel-wheel',/d" pyproject.toml && """,
+        'checksums': ['318379dbe7f429de7ab26fa78671bed621d9fe55f82ba5afc0984ade2237b0da'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/dpgen', 'bin/dpdisp'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = ['dpgen -h']
+
+modloadmsg = """
+Since DeePMD-kit is built with the PyTorch backend, you must set:
+    train_backend: "pytorch"
+as a run parameter if training of the model was done with DeePMD-kit.
+"""
+
+moduleclass = 'ai'
diff --git a/easybuild/easyconfigs/d/DeePMD-kit/DeePMD-kit-3.1.1-foss-2024a-CUDA-12.6.0.eb b/easybuild/easyconfigs/d/DeePMD-kit/DeePMD-kit-3.1.1-foss-2024a-CUDA-12.6.0.eb
new file mode 100644
index 000000000000..72fc5243fcbe
--- /dev/null
+++ b/easybuild/easyconfigs/d/DeePMD-kit/DeePMD-kit-3.1.1-foss-2024a-CUDA-12.6.0.eb
@@ -0,0 +1,102 @@
+easyblock = 'PythonBundle'
+
+name = 'DeePMD-kit'
+version = '3.1.1'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://github.com/deepmodeling/deepmd-kit/'
+description = "A deep learning package for many-body potential energy representation and molecular dynamics."
+
+toolchain = {'name': 'foss', 'version': '2024a'}
+
+builddependencies = [
+    ('scikit-build-core', '0.10.6'),
+    ('hatchling', '1.24.2'),
+    ('poetry', '1.8.3'),
+    ('git', '2.45.1'),
+    ('CMake', '3.29.3'),
+    ('maturin', '1.6.0'),
+]
+dependencies = [
+    ('CUDA', '12.6.0', '', SYSTEM),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('ml_dtypes', '0.5.0'),
+    ('pydantic', '2.9.1'),
+    ('PyYAML', '6.0.2'),
+    ('PyTorch', '2.6.0', versionsuffix),
+    ('h5py', '3.12.1'),
+    ('mpi4py', '4.0.1'),
+    ('Deprecated', '1.2.18'),
+    ('SQLAlchemy', '2.0.36'),
+    ('ruamel.yaml', '0.18.6'),
+    ('wrapt', '1.16.0'),
+]
+
+local_deepdm_configopts = '-DENABLE_PYTORCH=TRUE '
+local_deepdm_configopts += '-DUSE_CUDA_TOOLKIT=ON '
+
+components = [
+    ('deepmd', version, {
+        'easyblock': 'PythonPackage',
+        'source_urls': ['https://pypi.python.org/packages/source/d/deepmd-kit/'],
+        'sources': ['deepmd_kit-%(version)s.tar.gz'],
+        'preinstallopts': "export DP_VARIANT=cuda &&  export DP_ENABLE_TENSORFLOW=0 && export DP_ENABLE_PYTORCH=1 && ",
+        'start_dir': 'deepmd_kit-%(version)s',
+        'checksums': ['c17105c4fc2400039458df93ae5701c6420c794d7fa267b6fe3d5ce56974502d'],
+    }),
+    ('deepmd_cpp', version, {
+        'easyblock': 'CMakeMake',
+        'source_urls': ['https://pypi.python.org/packages/source/d/deepmd-kit/'],
+        'sources': ['deepmd_kit-%(version)s.tar.gz'],
+        'start_dir': 'deepmd_kit-%(version)s/source',
+        'configopts': local_deepdm_configopts,
+        'checksums': ['c17105c4fc2400039458df93ae5701c6420c794d7fa267b6fe3d5ce56974502d'],
+    }),
+]
+
+exts_list = [
+    ('typeguard', '4.4.2', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['77a78f11f09777aeae7fa08585f33b5f4ef0e7335af40005b0c422ed398ff48c'],
+    }),
+    ('dargs', '0.4.10', {
+        'checksums': ['2b39e0a93dcd323d0affb3f54ee2c11a439084d718934df08f38692dfbadddf8'],
+    }),
+    ('bracex', '2.6', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['0b0049264e7340b3ec782b5cb99beb325f36c3782a32e36e876452fd49a09952'],
+    }),
+    ('wcmatch', '10.1', {
+        'checksums': ['f11f94208c8c8484a16f4f48638a85d771d9513f4ab3f37595978801cb9465af'],
+    }),
+    ('pyfiglet', '0.8.post1', {
+        'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
+    }),
+    ('mendeleev', '0.18.1', {
+        'checksums': ['a5b60bd313a5d2b404a6a250186e643663d5625c8138b3cfba829f1f4384f2a0'],
+    }),
+    ('array_api_compat', '1.12.0', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['a0b4795b6944a9507fde54679f9350e2ad2b1e2acf4a2408a098cdc27f890a8b'],
+    }),
+    ('monty', '2025.3.3', {
+        'checksums': ['16c1eb54b2372e765c2f3f14cff01cc76ab55c3cc12b27d49962fb8072310ae0'],
+    }),
+    ('dpdata', '1.0.0', {
+        'checksums': ['474da4d20130a85c19274a10efd45446bbf3c844d6fc06e9377298c3e52cbc78'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/dp', 'bin/dpdata', 'bin/dp_ipi', 'lib/libdeepmd_cc.so', 'lib/libdeepmd.so'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages', 'include/deepmd'],
+}
+
+sanity_check_commands = ['dp -h']
+
+modextravars = {
+    'DP_BACKEND': 'pytorch',
+}
+
+moduleclass = 'ai'
diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-deepmd-CUDA-12.6.0.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-deepmd-CUDA-12.6.0.eb
new file mode 100644
index 000000000000..6e31150098b2
--- /dev/null
+++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-29Aug2024_update2-foss-2024a-kokkos-deepmd-CUDA-12.6.0.eb
@@ -0,0 +1,214 @@
+name = 'LAMMPS'
+version = '29Aug2024_update2'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix = '-kokkos-deepmd' + _cuda_suffix
+_deepmdkitver = '3.1.1'
+
+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': '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
+
+# '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' % _deepmdkitver,
+        'filename': 'deepmd-v%s.tar.gz' % _deepmdkitver,
+    },
+]
+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-v3.1.1.tar.gz': 'f68f08db7c48479c0fc1f16b4dfd2e62c5dadcc229143ebd81bb802b6605d3bb'},
+    {'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
+     '314ab1064af74ddfcf4091dfe9f90fa32cfa4100e8d01fea7b59b019575a7c51'},
+    {'LAMMPS-29Aug2024_install-deepmd-plugin.patch':
+     'e601be73e131ed0740553b6ceff066eca0a7a474aad3d1b9e8dd4409ac6497df'},
+]
+
+builddependencies = [
+    ('CMake', '3.29.3'),
+    ('pkgconf', '2.2.0'),
+    ('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'),
+    ('netCDF', '4.9.2'),
+    ('GSL', '2.8'),
+    ('zlib', '1.3.1'),
+    ('gzip', '1.13'),
+    ('cURL', '8.7.1'),
+    ('HDF5', '1.14.5'),
+    ('PCRE', '8.45'),
+    ('libxml2', '2.12.7'),
+    ('FFmpeg', '7.0.2'),
+    ('Voro++', '0.4.6'),
+    ('kim-api', '2.4.1'),
+    ('Eigen', '3.4.0'),
+    ('PLUMED', '2.9.3'),
+    ('SciPy-bundle', '2024.05'),
+    # VTK package is auto-disabled if this dep is not available
+    ('VTK', '9.3.1'),
+    # We use a custom build of MDI
+    ('MDI', '1.4.26'),
+    ('DeePMD-kit', _deepmdkitver, _cuda_suffix),
+]
+if ARCH == 'x86_64':
+    # TBB and ScaFaCos are an optional dependency when building on Intel arch
+    dependencies += [
+        ('tbb', '2021.13.0'),
+        ('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'
+
+configopts = ' '.join([
+    '-DCMAKE_CXX_STANDARD=17',
+    '-DCMAKE_CXX_STANDARD_REQUIRED=on',
+])
+
+# 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)
+
+# hardware-specific option
+# note: only the highest capability will be used
+# cuda_compute_capabilities = ['9.0']
+
+configopts = '-Ddeepmd_source_dir=%%(builddir)s/deepmd-kit-%s' % _deepmdkitver
+
+moduleclass = 'chem'