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113
easybuild/easyconfigs/d/DeePDM-kit/DeePDM-kit-3.0.1-foss-2023a-with-LAMMPS-plugin.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,113 @@ | ||
| easyblock = 'PythonBundle' | ||
|
|
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| name = 'DeePDM-kit' | ||
| version = '3.0.1' | ||
| versionsuffix = '-with-LAMMPS-plugin' | ||
| local_tf_version = '2.13.0' | ||
| local_lammps_version = '2Aug2023_update2' | ||
|
|
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| homepage = 'https://github.com/deepmodeling/deepmd-kit/' | ||
| description = "A deep learning package for many-body potential energy representation and molecular dynamics." | ||
|
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| toolchain = {'name': 'foss', 'version': '2023a'} | ||
|
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| 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 = [ | ||
| ('Python', '3.11.3'), | ||
| ('SciPy-bundle', '2023.07'), | ||
| ('TensorFlow', local_tf_version), | ||
| ('jax', '0.4.25'), | ||
| ('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'), | ||
| ('Horovod', '0.28.1', '-TensorFlow-%s' % local_tf_version), | ||
| ('typing-extensions', '4.9.0'), | ||
| ('LAMMPS', local_lammps_version, '-kokkos'), | ||
| ] | ||
|
|
||
| local_deepdm_configopts = '-DENABLE_TENSORFLOW=TRUE -DUSE_TF_PYTHON_LIBS=TRUE ' | ||
| local_deepdm_configopts += '-DLAMMPS_SOURCE_ROOT=%%(builddir)s/lammps-stable_%s ' % local_lammps_version | ||
|
|
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| 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': "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'], | ||
| }), | ||
| ] | ||
|
|
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| 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'], | ||
| } | ||
|
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| sanity_check_commands = ['dp -h'] | ||
|
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| moduleclass = 'ai' |
102 changes: 102 additions & 0 deletions
102
easybuild/easyconfigs/d/DeePDM-kit/DeePDM-kit-3.0.1-foss-2023a.eb
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,102 @@ | ||
| easyblock = 'PythonBundle' | ||
|
|
||
| name = 'DeePDM-kit' | ||
| version = '3.0.1' | ||
| local_tf_version = '2.13.0' | ||
|
|
||
| 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 = [ | ||
| ('Python', '3.11.3'), | ||
| ('SciPy-bundle', '2023.07'), | ||
| ('TensorFlow', local_tf_version), | ||
| ('jax', '0.4.25'), | ||
| ('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'), | ||
| ('Horovod', '0.28.1', '-TensorFlow-%s' % local_tf_version), | ||
| ('typing-extensions', '4.9.0'), | ||
| ] | ||
|
|
||
| local_deepdm_configopts = '-DENABLE_TENSORFLOW=TRUE -DUSE_TF_PYTHON_LIBS=TRUE ' | ||
|
|
||
| components = [ | ||
| ('deepmd', version, { | ||
| 'easyblock': 'PythonPackage', | ||
| 'source_urls': ['https://pypi.python.org/packages/source/d/deepmd-kit/'], | ||
| 'sources': ['deepmd_kit-%(version)s.tar.gz'], | ||
| 'preinstallopts': "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' |