diff --git a/487_DeePMD-kit/deePMD_v8-TF-2.13.0-lammps-cpu.eb b/487_DeePMD-kit/deePMD_v8-TF-2.13.0-lammps-cpu.eb new file mode 100644 index 00000000..58052a9a --- /dev/null +++ b/487_DeePMD-kit/deePMD_v8-TF-2.13.0-lammps-cpu.eb @@ -0,0 +1,113 @@ +easyblock = 'PythonBundle' + +name = 'DeePDM-kit' +version = '3.0.1' +versionsuffix = '-with-LAMMPS-plugin' +local_tf_version = '2.13.0' +local_lammps_version = '2Aug2023_update2' + +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'), + ('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 + +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 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['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' diff --git a/487_DeePMD-kit/deePMD_v9-TF-2.13.0-cpu-without-lammps.eb b/487_DeePMD-kit/deePMD_v9-TF-2.13.0-cpu-without-lammps.eb new file mode 100644 index 00000000..8f0fca78 --- /dev/null +++ b/487_DeePMD-kit/deePMD_v9-TF-2.13.0-cpu-without-lammps.eb @@ -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' diff --git a/487_DeePMD-kit/horovod_v5-TF-2.13-cpu.eb b/487_DeePMD-kit/horovod_v5-TF-2.13-cpu.eb new file mode 100644 index 00000000..514a13da --- /dev/null +++ b/487_DeePMD-kit/horovod_v5-TF-2.13-cpu.eb @@ -0,0 +1,49 @@ +easyblock = 'PythonBundle' + +name = 'Horovod' +version = '0.28.1' +local_tf_version = '2.13.0' +versionsuffix = '-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'), + ('TensorFlow', local_tf_version), +] + +use_pip = True +sanity_pip_check = True + +local_preinstallopts = 'module swap protobuf/3.21.9-GCCcore-12.3.0 && HOROVOD_WITH_MPI=1 ' +local_preinstallopts += 'HOROVOD_WITH_TENSORFLOW=1 HOROVOD_WITHOUT_PYTORCH=1 HOROVOD_WITHOUT_MXNET=1 ' + +exts_list = [ + ('cloudpickle', '2.2.1', { + 'checksums': ['d89684b8de9e34a2a43b3460fbca07d09d6e25ce858df4d5a44240403b6178f5'], + }), + ('horovod', version, { + 'preinstallopts': local_preinstallopts, + 'patches': ['Horovod-0.28.1_support_flatbuffers_2.0.6.patch'], + 'checksums': [ + '92a43f5a94c43907a56805bad15f19700c62ffc83b7ca483f9e104e229f67ef0', + '9696ffb3b2bad1d6dd5a9f37bc58078ca7c585f933bcbec037036ad9fc0b297d', + ], + }), +] + +sanity_check_paths = { + 'files': ['bin/horovodrun'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["horovodrun --help"] + +moduleclass = 'tools'