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

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

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c92058b
adding easyconfigs: DeePDM-kit-3.0.1-foss-2023a-CUDA-12.1.1.eb, DeePD…
pavelToman Jan 27, 2025
d15b433
Merge branch 'easybuilders:develop' into 20250127173956_new_pr_DeePDM…
pavelToman Jun 19, 2025
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Update and rename DeePDM-kit-3.0.1-foss-2023a-CUDA-12.1.1-with-LAMMPS…
pavelToman Jun 19, 2025
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Update and rename DeePDM-kit-3.0.1-foss-2023a-CUDA-12.1.1.eb to DeePM…
pavelToman Jun 19, 2025
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Delete easybuild/easyconfigs/d/DeePMD-kit/DeePMD-kit-3.0.1-foss-2023a…
pavelToman Jun 25, 2025
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115 changes: 115 additions & 0 deletions ...ld/easyconfigs/d/DeePDM-kit/DeePDM-kit-3.0.1-foss-2023a-CUDA-12.1.1-with-LAMMPS-plugin.eb
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easyblock = 'PythonBundle'

name = 'DeePDM-kit'
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version = '3.0.1'
local_cuda_suffix = '-CUDA-%(cudaver)s'
local_tf_version = '2.15.1'
local_lammps_version = '2Aug2023_update2'
versionsuffix = local_cuda_suffix + '-with-LAMMPS-plugin'

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': '2023a'}

builddependencies = [
('scikit-build-core', '0.9.3'),
('hatchling', '1.18.0'),
('poetry', '1.5.1'),
('git', '2.41.0', '-nodocs'),
('CMake', '3.26.3'),
]
dependencies = [
('CUDA', '12.1.1', '', SYSTEM),
('Python', '3.11.3'),
('SciPy-bundle', '2023.07'),
('TensorFlow', local_tf_version, local_cuda_suffix),
('jax', '0.4.25', local_cuda_suffix),
('Horovod', '0.28.1', '%s-TensorFlow-%s' % (local_cuda_suffix, local_tf_version)),
('ml_dtypes', '0.3.2'),
('PyYAML', '6.0'),
('h5py', '3.9.0'),
('mpi4py', '3.1.4'),
('Deprecated', '1.2.14'),
('SQLAlchemy', '2.0.25'),
('ruamel.yaml', '0.17.32'),
('typing-extensions', '4.9.0'),
('LAMMPS', local_lammps_version, '-kokkos%s' % local_cuda_suffix),
]

local_deepdm_configopts = '-DENABLE_TENSORFLOW=TRUE -DUSE_TF_PYTHON_LIBS=TRUE -DUSE_CUDA_TOOLKIT=ON '
local_deepdm_configopts += '-DLAMMPS_SOURCE_ROOT=%%(builddir)s/lammps-stable_%s ' % local_lammps_version

components = [
('LAMMPS', local_lammps_version, {
'easyblock': 'Tarball',
'source_urls': ['https://github.com/lammps/lammps/archive/'],
'sources': ['stable_%s.tar.gz' % local_lammps_version],
'skipsteps': ['install'],
'checksums': ['3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'],
}),
('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 && module swap protobuf/3.21.9-GCCcore-12.3.0 && ",
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@boegel boegel Feb 18, 2025

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see also #22217, would be nice if we could avoid having to use this...

'use_pip': True,
'start_dir': 'deepmd_kit-%(version)s',
'checksums': ['10d4443c6fe31a9a4573ed6eda73b6a669dae572cf2bc43f45e9a63aaae02cff'],
}),
('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,
'prebuildopts': "module swap protobuf/3.21.9-GCCcore-12.3.0 && ",
'checksums': ['10d4443c6fe31a9a4573ed6eda73b6a669dae572cf2bc43f45e9a63aaae02cff'],
}),
]

use_pip = True
sanity_pip_check = True

exts_list = [
('wrapt', '1.14.1', {
'checksums': ['380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d'],
}),
('typeguard', '4.2.0', {
'checksums': ['2aeae510750fca88d0a2ceca3e86de7f71aa43b6c3e6c267737ce1f5effc4b34'],
}),
('dargs', '0.4.10', {
'checksums': ['2b39e0a93dcd323d0affb3f54ee2c11a439084d718934df08f38692dfbadddf8'],
}),
('bracex', '2.5.post1', {
'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
'checksums': ['13e5732fec27828d6af308628285ad358047cec36801598368cb28bc631dbaf6'],
}),
('wcmatch', '8.5.2', {
'checksums': ['a70222b86dea82fb382dd87b73278c10756c138bd6f8f714e2183128887b9eb2'],
}),
('pyfiglet', '0.8.post1', {
'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
}),
('mendeleev', '0.18.1', {
'checksums': ['a5b60bd313a5d2b404a6a250186e643663d5625c8138b3cfba829f1f4384f2a0'],
}),
('array_api_compat', '1.10.0', {
'checksums': ['eb98056fa4993e7e98860b7a1ca73c9ae1c77f1ef95366a5ebd5dec8e6d55bad'],
}),
('monty', '2025.1.9', {
'checksums': ['edb680b01ea1e59225cb666634b0dd2b2393eef07f3d45748445db92e1f1006d'],
}),
('dpdata', '0.2.21', {
'checksums': ['55dcec61bdc8707fb6b3e57406fb7c07b6ccb7a0ac763a1407cc1c3222bf58b1'],
}),
]

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']

moduleclass = 'ai'
105 changes: 105 additions & 0 deletions easybuild/easyconfigs/d/DeePDM-kit/DeePDM-kit-3.0.1-foss-2023a-CUDA-12.1.1.eb
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easyblock = 'PythonBundle'

name = 'DeePDM-kit'
version = '3.0.1'
versionsuffix = '-CUDA-%(cudaver)s'
local_tf_version = '2.15.1'

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': '2023a'}

builddependencies = [
('scikit-build-core', '0.9.3'),
('hatchling', '1.18.0'),
('poetry', '1.5.1'),
('git', '2.41.0', '-nodocs'),
('CMake', '3.26.3'),
]
dependencies = [
('CUDA', '12.1.1', '', SYSTEM),
('Python', '3.11.3'),
('SciPy-bundle', '2023.07'),
('TensorFlow', local_tf_version, versionsuffix),
('jax', '0.4.25', versionsuffix),
('Horovod', '0.28.1', '%s-TensorFlow-%s' % (versionsuffix, local_tf_version)),
('ml_dtypes', '0.3.2'),
('PyYAML', '6.0'),
('h5py', '3.9.0'),
('mpi4py', '3.1.4'),
('Deprecated', '1.2.14'),
('SQLAlchemy', '2.0.25'),
('ruamel.yaml', '0.17.32'),
('typing-extensions', '4.9.0'),
]

local_deepdm_configopts = '-DENABLE_TENSORFLOW=TRUE -DUSE_TF_PYTHON_LIBS=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 && module swap protobuf/3.21.9-GCCcore-12.3.0 && ",
'use_pip': True,
'start_dir': 'deepmd_kit-%(version)s',
'checksums': ['10d4443c6fe31a9a4573ed6eda73b6a669dae572cf2bc43f45e9a63aaae02cff'],
}),
('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,
'prebuildopts': "module swap protobuf/3.21.9-GCCcore-12.3.0 && ",
'checksums': ['10d4443c6fe31a9a4573ed6eda73b6a669dae572cf2bc43f45e9a63aaae02cff'],
}),
]

use_pip = True
sanity_pip_check = True

exts_list = [
('wrapt', '1.14.1', {
'checksums': ['380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d'],
}),
('typeguard', '4.2.0', {
'checksums': ['2aeae510750fca88d0a2ceca3e86de7f71aa43b6c3e6c267737ce1f5effc4b34'],
}),
('dargs', '0.4.10', {
'checksums': ['2b39e0a93dcd323d0affb3f54ee2c11a439084d718934df08f38692dfbadddf8'],
}),
('bracex', '2.5.post1', {
'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
'checksums': ['13e5732fec27828d6af308628285ad358047cec36801598368cb28bc631dbaf6'],
}),
('wcmatch', '8.5.2', {
'checksums': ['a70222b86dea82fb382dd87b73278c10756c138bd6f8f714e2183128887b9eb2'],
}),
('pyfiglet', '0.8.post1', {
'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
}),
('mendeleev', '0.18.1', {
'checksums': ['a5b60bd313a5d2b404a6a250186e643663d5625c8138b3cfba829f1f4384f2a0'],
}),
('array_api_compat', '1.10.0', {
'checksums': ['eb98056fa4993e7e98860b7a1ca73c9ae1c77f1ef95366a5ebd5dec8e6d55bad'],
}),
('monty', '2025.1.9', {
'checksums': ['edb680b01ea1e59225cb666634b0dd2b2393eef07f3d45748445db92e1f1006d'],
}),
('dpdata', '0.2.21', {
'checksums': ['55dcec61bdc8707fb6b3e57406fb7c07b6ccb7a0ac763a1407cc1c3222bf58b1'],
}),
]

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']

moduleclass = 'ai'
53 changes: 53 additions & 0 deletions easybuild/easyconfigs/h/Horovod/Horovod-0.28.1-foss-2023a-CUDA-12.1.1-TensorFlow-2.15.1.eb
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Original file line number Diff line number Diff line change
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easyblock = 'PythonBundle'

name = 'Horovod'
version = '0.28.1'
local_tf_version = '2.15.1'
local_cuda_suffix = '-CUDA-%(cudaver)s'
versionsuffix = local_cuda_suffix + '-TensorFlow-%s' % local_tf_version

homepage = 'https://github.com/uber/horovod'
description = "Horovod is a distributed training framework for TensorFlow."

toolchain = {'name': 'foss', 'version': '2023a'}

builddependencies = [
('CMake', '3.26.3'),
]
dependencies = [
('Python', '3.11.3'),
('PyYAML', '6.0'),
('CUDA', '12.1.1', '', SYSTEM),
('NCCL', '2.18.3', local_cuda_suffix),
('TensorFlow', local_tf_version, local_cuda_suffix),
]

use_pip = True
sanity_pip_check = True

local_preinstallopts = 'module swap protobuf/3.21.9-GCCcore-12.3.0 && '
local_preinstallopts += 'HOROVOD_WITH_MPI=1 HOROVOD_GPU_ALLREDUCE=NCCL HOROVOD_GPU_BROADCAST=NCCL '
local_preinstallopts += 'HOROVOD_WITH_TENSORFLOW=1 HOROVOD_WITHOUT_PYTORCH=1 HOROVOD_WITHOUT_MXNET=1 '

exts_list = [
('cloudpickle', '2.2.1', {
'checksums': ['d89684b8de9e34a2a43b3460fbca07d09d6e25ce858df4d5a44240403b6178f5'],
}),
('horovod', version, {
'patches': ['Horovod-0.28.1_support_flatbuffers_2.0.6.patch'],
'preinstallopts': local_preinstallopts,
'checksums': [
'92a43f5a94c43907a56805bad15f19700c62ffc83b7ca483f9e104e229f67ef0',
'9696ffb3b2bad1d6dd5a9f37bc58078ca7c585f933bcbec037036ad9fc0b297d',
],
}),
]

sanity_check_paths = {
'files': ['bin/horovodrun'],
'dirs': ['lib/python%(pyshortver)s/site-packages'],
}

sanity_check_commands = ["horovodrun --help"]

moduleclass = 'tools'