mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
Merge branch 'it4i-karolina'
This commit is contained in:
Lukas Krupcik
commit
638852c4b6
219
t/Tensorflow/TensorFlow-test.eb
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219
t/Tensorflow/TensorFlow-test.eb
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# IT4Innovations 2022
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# JK
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easyblock = 'PythonBundle'
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name = 'TensorFlow'
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version = '2.11.0'
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versionsuffix = '-CUDA-%(cudaver)s'
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homepage = 'https://www.tensorflow.org/'
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description = "An open-source software library for Machine Intelligence"
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toolchain = {'name': 'foss', 'version': '2022a'}
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toolchainopts = {'pic': True}
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builddependencies = [
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('Bazel', '5.1.1'),
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('protobuf', '3.19.4'),
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# git 2.x required, see also https://github.com/tensorflow/tensorflow/issues/29053
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('git', '2.36.0', '-nodocs'),
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('pybind11', '2.9.2'),
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('UnZip', '6.0'),
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('LLVM', '14.0.3'), # for debugging with llvm-symbolizer, to be removed
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]
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dependencies = [
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('CUDA', '11.7.0', '', SYSTEM),
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('cuDNN', '8.4.1.50', versionsuffix, SYSTEM),
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('NCCL', '2.12.12', versionsuffix),
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('Python', '3.10.4'),
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('h5py', '3.7.0'),
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('cURL', '7.83.0'),
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('double-conversion', '3.2.0'),
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('flatbuffers', '2.0.0'),
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('giflib', '5.2.1'),
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('hwloc', '2.7.1'),
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('ICU', '71.1'),
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('JsonCpp', '1.9.5'),
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('libjpeg-turbo', '2.1.3'),
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('LMDB', '0.9.29'),
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('NASM', '2.15.05'),
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('nsync', '1.25.0'),
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('SQLite', '3.38.3'),
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('protobuf-python', '3.19.4'),
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('flatbuffers-python', '2.0'),
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('libpng', '1.6.37'),
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('snappy', '1.1.9'),
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('zlib', '1.2.12'),
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('networkx', '2.8.4'), # required for pythran
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]
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use_pip = True
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sanity_pip_check = True
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# Dependencies created and updated using findPythonDeps.sh:
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# https://gist.github.com/Flamefire/49426e502cd8983757bd01a08a10ae0d
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exts_list = [
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('beniget', '0.3.0', {
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'checksums': ['062c893be9cdf87c3144fb15041cce4d81c67107c1591952cd45fdce789a0ff1'],
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}),
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('pythran', '0.9.11', {
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'checksums': ['a317f91e2aade9f6550dc3bf40b5caeb45b7e012daf27e2b3e4ad928edb01667'],
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}),
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('wrapt', '1.14.1', {
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'checksums': ['380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d'],
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}),
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('termcolor', '1.1.0', {
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'checksums': ['1d6d69ce66211143803fbc56652b41d73b4a400a2891d7bf7a1cdf4c02de613b'],
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}),
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('tensorflow_estimator', '2.9.0', {
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'source_tmpl': '%(name)s-%(version)s-py2.py3-none-any.whl',
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'checksums': ['e9762bb302f51bc1eb2f35d19f0190a6a2d809d754d5def788c4328fe3746744'],
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}),
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('Werkzeug', '2.2.2', {
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'checksums': ['7ea2d48322cc7c0f8b3a215ed73eabd7b5d75d0b50e31ab006286ccff9e00b8f'],
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}),
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('tensorboard_plugin_wit', '1.8.1', {
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'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
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'checksums': ['ff26bdd583d155aa951ee3b152b3d0cffae8005dc697f72b44a8e8c2a77a8cbe'],
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}),
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('tensorboard_data_server', '0.6.1', {
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'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
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'checksums': ['809fe9887682d35c1f7d1f54f0f40f98bb1f771b14265b453ca051e2ce58fca7'],
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}),
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('Markdown', '3.4.1', {
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'checksums': ['3b809086bb6efad416156e00a0da66fe47618a5d6918dd688f53f40c8e4cfeff'],
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}),
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('grpcio', '1.47.0', {
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'modulename': 'grpc',
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'preinstallopts': "export GRPC_PYTHON_BUILD_EXT_COMPILER_JOBS=%(parallel)s && ",
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'checksums': ['5dbba95fab9b35957b4977b8904fc1fa56b302f9051eff4d7716ebb0c087f801'],
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}),
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('oauthlib', '3.2.0', {
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'checksums': ['23a8208d75b902797ea29fd31fa80a15ed9dc2c6c16fe73f5d346f83f6fa27a2'],
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}),
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('requests-oauthlib', '1.3.1', {
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'checksums': ['75beac4a47881eeb94d5ea5d6ad31ef88856affe2332b9aafb52c6452ccf0d7a'],
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}),
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('rsa', '4.9', {
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'checksums': ['e38464a49c6c85d7f1351b0126661487a7e0a14a50f1675ec50eb34d4f20ef21'],
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}),
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('pyasn1-modules', '0.2.8', {
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'checksums': ['905f84c712230b2c592c19470d3ca8d552de726050d1d1716282a1f6146be65e'],
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}),
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('cachetools', '5.2.0', {
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'checksums': ['6a94c6402995a99c3970cc7e4884bb60b4a8639938157eeed436098bf9831757'],
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}),
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('google-auth', version, {
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'modulename': 'google.auth',
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'checksums': ['ed65ecf9f681832298e29328e1ef0a3676e3732b2e56f41532d45f70a22de0fb'],
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}),
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('google-auth-oauthlib', '0.4.6', {
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'checksums': ['a90a072f6993f2c327067bf65270046384cda5a8ecb20b94ea9a687f1f233a7a'],
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}),
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('tensorboard', version, {
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'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
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'checksums': ['a0e592ee87962e17af3f0dce7faae3fbbd239030159e9e625cce810b7e35c53d'],
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}),
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('opt_einsum', '3.3.0', {
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'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'],
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}),
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('Keras_Preprocessing', '1.1.2', {
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'checksums': ['add82567c50c8bc648c14195bf544a5ce7c1f76761536956c3d2978970179ef3'],
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}),
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('keras', '2.9.0', {
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'source_tmpl': '%(name)s-%(version)s-py2.py3-none-any.whl',
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'checksums': ['55911256f89cfc9343c9fbe4b61ec45a2d33d89729cbe1ab9dcacf8b07b8b6ab'],
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}),
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('google-pasta', '0.2.0', {
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'modulename': 'pasta',
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'checksums': ['c9f2c8dfc8f96d0d5808299920721be30c9eec37f2389f28904f454565c8a16e'],
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}),
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('gast', '0.4.0', {
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'checksums': ['40feb7b8b8434785585ab224d1568b857edb18297e5a3047f1ba012bc83b42c1'],
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}),
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('astunparse', '1.6.3', {
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'checksums': ['5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872'],
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}),
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('gviz-api', '1.10.0', {
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'source_tmpl': 'gviz_api-%(version)s.tar.gz',
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'checksums': ['846692dd8cc73224fc31b18e41589bd934e1cc05090c6576af4b4b26c2e71b90'],
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}),
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('tensorboard_plugin_profile', '2.5.0', {
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'checksums': ['f832698d87a773b9a017fc4dd5cf598a1ff942ccfbf3392c83fe12c949ab9f52'],
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}),
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('astor', '0.8.1', {
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'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'],
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}),
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('dill', '0.3.6', {
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'checksums': ['e5db55f3687856d8fbdab002ed78544e1c4559a130302693d839dfe8f93f2373'],
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}),
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('tblib', '1.7.0', {
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'checksums': ['059bd77306ea7b419d4f76016aef6d7027cc8a0785579b5aad198803435f882c'],
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}),
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('portpicker', '1.5.2', {
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'checksums': ['c55683ad725f5c00a41bc7db0225223e8be024b1fa564d039ed3390e4fd48fb3'],
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}),
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('absl-py', '1.2.0', {
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'modulename': 'absl',
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'checksums': ['f568809938c49abbda89826223c992b630afd23c638160ad7840cfe347710d97'],
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}),
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(name, version, {
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'patches': [
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'TensorFlow-2.1.0_fix-cuda-build.patch',
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'TensorFlow-2.4.0_dont-use-var-lock.patch',
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# 'TensorFlow-2.5.0_add-support-for-large-core-systems.patch',
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# 'TensorFlow-2.5.0_disable-avx512-extensions.patch',
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'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch',
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'TensorFlow-2.5.0_fix-crash-on-shutdown.patch',
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# 'TensorFlow-2.7.1_fix_cpu_count.patch',
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],
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'source_tmpl': 'v%(version)s.tar.gz',
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'source_urls': ['https://github.com/tensorflow/tensorflow/archive/'],
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'test_script': 'TensorFlow-2.x_mnist-test.py',
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'test_tag_filters_cpu': '-gpu,-tpu,-no_cuda_on_cpu_tap,-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only',
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'test_tag_filters_gpu': 'gpu,-no_gpu,-nogpu,-gpu_cupti,-no_cuda11,-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only',
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'test_targets': [
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'//tensorflow/core/...',
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'-//tensorflow/core:example_java_proto',
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'-//tensorflow/core/example:example_protos_closure',
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'//tensorflow/cc/...',
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'//tensorflow/c/...',
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'//tensorflow/python/...',
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'-//tensorflow/c/eager:c_api_test_gpu',
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'-//tensorflow/c/eager:c_api_distributed_test',
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'-//tensorflow/c/eager:c_api_distributed_test_gpu',
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'-//tensorflow/c/eager:c_api_cluster_test_gpu',
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'-//tensorflow/c/eager:c_api_remote_function_test_gpu',
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'-//tensorflow/c/eager:c_api_remote_test_gpu',
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'-//tensorflow/core/common_runtime:collective_param_resolver_local_test',
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'-//tensorflow/core/common_runtime:mkl_layout_pass_test',
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'-//tensorflow/core/kernels/mkl:mkl_fused_ops_test',
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'-//tensorflow/core/kernels/mkl:mkl_fused_batch_norm_op_test',
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'-//tensorflow/core/ir/importexport/tests/roundtrip/...',
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'-//tensorflow/python/data/experimental/kernel_tests/service:fault_tolerance_test',
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],
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'testopts': "--test_timeout=3600 --test_size_filters=small",
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'testopts_gpu': "--test_timeout=3600 --test_size_filters=small --run_under=//tensorflow/tools/ci_build/gpu_build:parallel_gpu_execute",
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'with_xla': True,
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'checksums': [
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{'v2.11.0.tar.gz': '99c732b92b1b37fc243a559e02f9aef5671771e272758aa4aec7f34dc92dac48'},
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{'TensorFlow-2.1.0_fix-cuda-build.patch':
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'78c20aeaa7784b8ceb46238a81e8c2461137d28e0b576deeba8357d23fbe1f5a'},
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{'TensorFlow-2.4.0_dont-use-var-lock.patch':
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'b14f2493fd2edf79abd1c4f2dde6c98a3e7d5cb9c25ab9386df874d5f072d6b5'},
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# {'TensorFlow-2.5.0_add-support-for-large-core-systems.patch':
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# '915f3477d6407fafd48269fe1e684a05ce361d9b9b85e58686682df87760f636'},
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# {'TensorFlow-2.5.0_disable-avx512-extensions.patch':
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# '3655ce24c97569ac9738c07cac85347ba6f5c815ada95b19b606ffa46d4dda03'},
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{'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch':
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'12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75'},
|
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{'TensorFlow-2.5.0_fix-crash-on-shutdown.patch':
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'578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd'},
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# {'TensorFlow-2.7.1_fix_cpu_count.patch':
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# '5427a4cff0afc2fe5b24776ae9ca3616c56a79c1fde0025b37bec24837bb0698'},
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],
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}),
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]
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moduleclass = 'lib'
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64
v/VASP/VASP-5.4.4-intel-2020a-VASPsol.eb
Normal file
64
v/VASP/VASP-5.4.4-intel-2020a-VASPsol.eb
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# IT4Innovations 2022
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# JK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '5.4.4'
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versionsuffix = '-VASPsol'
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homepage = 'http://www.vasp.at'
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docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
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description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
|
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from first principles.
|
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||||
To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
|
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||||
Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
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||||
# 'crashes with intel > 2020a' test
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True, 'usempi': True}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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||||
# how to get access to the code
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sources = ['%(namelower)s.%(version)s%(versionsuffix)s.tar.gz']
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||||
checksums = ['d7918ff7a2154ffe381936265d4e3a13eee36c0eca5a21c41ebca8bab7c23a27']
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||||
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||||
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
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||||
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||||
# remove mkl flag (FCL) to prevent mixing dynamic libs with the static libs in
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# LIBBLACS/SCALAPACK
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prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
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||||
# OFLAG = -O2 -xAVX
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prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
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||||
# OBJECTS, FFLAGS and MKLROOT
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prebuildopts += 'sed -i "s|\(OBJECTS\s\+=\) fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|\\1 fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
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||||
prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && '
|
||||
prebuildopts += 'sed -i "s|\(BLAS\s\+=\)|\\1 -mkl=sequential|" makefile.include && '
|
||||
|
||||
# AMD/intel cpu
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||||
import os
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||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
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||||
|
||||
buildopts = 'std gam ncl '
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||||
|
||||
parallel = 1
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||||
|
||||
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
modluafooter = 'add_property("state","license")'
|
||||
|
||||
moduleclass = 'chem'
|
||||
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