From db48d6fb5c1b5313fd068fbd73bf1bd9c9d4d51d Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Thu, 1 Dec 2022 08:47:39 +0100 Subject: [PATCH] new file: t/Tensorflow/TensorFlow-test.eb new file: v/VASP/VASP-5.4.4-intel-2020a-VASPsol.eb --- t/Tensorflow/TensorFlow-test.eb | 219 +++++++++++++++++++++++ v/VASP/VASP-5.4.4-intel-2020a-VASPsol.eb | 64 +++++++ 2 files changed, 283 insertions(+) create mode 100644 t/Tensorflow/TensorFlow-test.eb create mode 100644 v/VASP/VASP-5.4.4-intel-2020a-VASPsol.eb diff --git a/t/Tensorflow/TensorFlow-test.eb b/t/Tensorflow/TensorFlow-test.eb new file mode 100644 index 00000000..4f3a2603 --- /dev/null +++ b/t/Tensorflow/TensorFlow-test.eb @@ -0,0 +1,219 @@ +# IT4Innovations 2022 +# JK + +easyblock = 'PythonBundle' + +name = 'TensorFlow' +version = '2.11.0' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://www.tensorflow.org/' +description = "An open-source software library for Machine Intelligence" + +toolchain = {'name': 'foss', 'version': '2022a'} +toolchainopts = {'pic': True} + +builddependencies = [ + ('Bazel', '5.1.1'), + ('protobuf', '3.19.4'), + # git 2.x required, see also https://github.com/tensorflow/tensorflow/issues/29053 + ('git', '2.36.0', '-nodocs'), + ('pybind11', '2.9.2'), + ('UnZip', '6.0'), + ('LLVM', '14.0.3'), # for debugging with llvm-symbolizer, to be removed +] +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM), + ('cuDNN', '8.4.1.50', versionsuffix, SYSTEM), + ('NCCL', '2.12.12', versionsuffix), + ('Python', '3.10.4'), + ('h5py', '3.7.0'), + ('cURL', '7.83.0'), + ('double-conversion', '3.2.0'), + ('flatbuffers', '2.0.0'), + ('giflib', '5.2.1'), + ('hwloc', '2.7.1'), + ('ICU', '71.1'), + ('JsonCpp', '1.9.5'), + ('libjpeg-turbo', '2.1.3'), + ('LMDB', '0.9.29'), + ('NASM', '2.15.05'), + ('nsync', '1.25.0'), + ('SQLite', '3.38.3'), + ('protobuf-python', '3.19.4'), + ('flatbuffers-python', '2.0'), + ('libpng', '1.6.37'), + ('snappy', '1.1.9'), + ('zlib', '1.2.12'), + ('networkx', '2.8.4'), # required for pythran +] + +use_pip = True +sanity_pip_check = True + +# Dependencies created and updated using findPythonDeps.sh: +# https://gist.github.com/Flamefire/49426e502cd8983757bd01a08a10ae0d +exts_list = [ + ('beniget', '0.3.0', { + 'checksums': ['062c893be9cdf87c3144fb15041cce4d81c67107c1591952cd45fdce789a0ff1'], + }), + ('pythran', '0.9.11', { + 'checksums': ['a317f91e2aade9f6550dc3bf40b5caeb45b7e012daf27e2b3e4ad928edb01667'], + }), + ('wrapt', '1.14.1', { + 'checksums': ['380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d'], + }), + ('termcolor', '1.1.0', { + 'checksums': ['1d6d69ce66211143803fbc56652b41d73b4a400a2891d7bf7a1cdf4c02de613b'], + }), + ('tensorflow_estimator', '2.9.0', { + 'source_tmpl': '%(name)s-%(version)s-py2.py3-none-any.whl', + 'checksums': ['e9762bb302f51bc1eb2f35d19f0190a6a2d809d754d5def788c4328fe3746744'], + }), + ('Werkzeug', '2.2.2', { + 'checksums': ['7ea2d48322cc7c0f8b3a215ed73eabd7b5d75d0b50e31ab006286ccff9e00b8f'], + }), + ('tensorboard_plugin_wit', '1.8.1', { + 'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl', + 'checksums': ['ff26bdd583d155aa951ee3b152b3d0cffae8005dc697f72b44a8e8c2a77a8cbe'], + }), + ('tensorboard_data_server', '0.6.1', { + 'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl', + 'checksums': ['809fe9887682d35c1f7d1f54f0f40f98bb1f771b14265b453ca051e2ce58fca7'], + }), + ('Markdown', '3.4.1', { + 'checksums': ['3b809086bb6efad416156e00a0da66fe47618a5d6918dd688f53f40c8e4cfeff'], + }), + ('grpcio', '1.47.0', { + 'modulename': 'grpc', + 'preinstallopts': "export GRPC_PYTHON_BUILD_EXT_COMPILER_JOBS=%(parallel)s && ", + 'checksums': ['5dbba95fab9b35957b4977b8904fc1fa56b302f9051eff4d7716ebb0c087f801'], + }), + ('oauthlib', '3.2.0', { + 'checksums': ['23a8208d75b902797ea29fd31fa80a15ed9dc2c6c16fe73f5d346f83f6fa27a2'], + }), + ('requests-oauthlib', '1.3.1', { + 'checksums': ['75beac4a47881eeb94d5ea5d6ad31ef88856affe2332b9aafb52c6452ccf0d7a'], + }), + ('rsa', '4.9', { + 'checksums': ['e38464a49c6c85d7f1351b0126661487a7e0a14a50f1675ec50eb34d4f20ef21'], + }), + ('pyasn1-modules', '0.2.8', { + 'checksums': ['905f84c712230b2c592c19470d3ca8d552de726050d1d1716282a1f6146be65e'], + }), + ('cachetools', '5.2.0', { + 'checksums': ['6a94c6402995a99c3970cc7e4884bb60b4a8639938157eeed436098bf9831757'], + }), + ('google-auth', version, { + 'modulename': 'google.auth', + 'checksums': ['ed65ecf9f681832298e29328e1ef0a3676e3732b2e56f41532d45f70a22de0fb'], + }), + ('google-auth-oauthlib', '0.4.6', { + 'checksums': ['a90a072f6993f2c327067bf65270046384cda5a8ecb20b94ea9a687f1f233a7a'], + }), + ('tensorboard', version, { + 'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl', + 'checksums': ['a0e592ee87962e17af3f0dce7faae3fbbd239030159e9e625cce810b7e35c53d'], + }), + ('opt_einsum', '3.3.0', { + 'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'], + }), + ('Keras_Preprocessing', '1.1.2', { + 'checksums': ['add82567c50c8bc648c14195bf544a5ce7c1f76761536956c3d2978970179ef3'], + }), + ('keras', '2.9.0', { + 'source_tmpl': '%(name)s-%(version)s-py2.py3-none-any.whl', + 'checksums': ['55911256f89cfc9343c9fbe4b61ec45a2d33d89729cbe1ab9dcacf8b07b8b6ab'], + }), + ('google-pasta', '0.2.0', { + 'modulename': 'pasta', + 'checksums': ['c9f2c8dfc8f96d0d5808299920721be30c9eec37f2389f28904f454565c8a16e'], + }), + ('gast', '0.4.0', { + 'checksums': ['40feb7b8b8434785585ab224d1568b857edb18297e5a3047f1ba012bc83b42c1'], + }), + ('astunparse', '1.6.3', { + 'checksums': ['5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872'], + }), + ('gviz-api', '1.10.0', { + 'source_tmpl': 'gviz_api-%(version)s.tar.gz', + 'checksums': ['846692dd8cc73224fc31b18e41589bd934e1cc05090c6576af4b4b26c2e71b90'], + }), + ('tensorboard_plugin_profile', '2.5.0', { + 'checksums': ['f832698d87a773b9a017fc4dd5cf598a1ff942ccfbf3392c83fe12c949ab9f52'], + }), + ('astor', '0.8.1', { + 'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'], + }), + ('dill', '0.3.6', { + 'checksums': ['e5db55f3687856d8fbdab002ed78544e1c4559a130302693d839dfe8f93f2373'], + }), + ('tblib', '1.7.0', { + 'checksums': ['059bd77306ea7b419d4f76016aef6d7027cc8a0785579b5aad198803435f882c'], + }), + ('portpicker', '1.5.2', { + 'checksums': ['c55683ad725f5c00a41bc7db0225223e8be024b1fa564d039ed3390e4fd48fb3'], + }), + ('absl-py', '1.2.0', { + 'modulename': 'absl', + 'checksums': ['f568809938c49abbda89826223c992b630afd23c638160ad7840cfe347710d97'], + }), + (name, version, { + 'patches': [ + 'TensorFlow-2.1.0_fix-cuda-build.patch', + 'TensorFlow-2.4.0_dont-use-var-lock.patch', +# 'TensorFlow-2.5.0_add-support-for-large-core-systems.patch', +# 'TensorFlow-2.5.0_disable-avx512-extensions.patch', + 'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch', + 'TensorFlow-2.5.0_fix-crash-on-shutdown.patch', +# 'TensorFlow-2.7.1_fix_cpu_count.patch', + ], + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/tensorflow/tensorflow/archive/'], + 'test_script': 'TensorFlow-2.x_mnist-test.py', + 'test_tag_filters_cpu': '-gpu,-tpu,-no_cuda_on_cpu_tap,-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', + 'test_tag_filters_gpu': 'gpu,-no_gpu,-nogpu,-gpu_cupti,-no_cuda11,-no_pip,-no_oss,-oss_serial,-benchmark-test,-v1only', + 'test_targets': [ + '//tensorflow/core/...', + '-//tensorflow/core:example_java_proto', + '-//tensorflow/core/example:example_protos_closure', + '//tensorflow/cc/...', + '//tensorflow/c/...', + '//tensorflow/python/...', + '-//tensorflow/c/eager:c_api_test_gpu', + '-//tensorflow/c/eager:c_api_distributed_test', + '-//tensorflow/c/eager:c_api_distributed_test_gpu', + '-//tensorflow/c/eager:c_api_cluster_test_gpu', + '-//tensorflow/c/eager:c_api_remote_function_test_gpu', + '-//tensorflow/c/eager:c_api_remote_test_gpu', + '-//tensorflow/core/common_runtime:collective_param_resolver_local_test', + '-//tensorflow/core/common_runtime:mkl_layout_pass_test', + '-//tensorflow/core/kernels/mkl:mkl_fused_ops_test', + '-//tensorflow/core/kernels/mkl:mkl_fused_batch_norm_op_test', + '-//tensorflow/core/ir/importexport/tests/roundtrip/...', + '-//tensorflow/python/data/experimental/kernel_tests/service:fault_tolerance_test', + ], + 'testopts': "--test_timeout=3600 --test_size_filters=small", + 'testopts_gpu': "--test_timeout=3600 --test_size_filters=small --run_under=//tensorflow/tools/ci_build/gpu_build:parallel_gpu_execute", + 'with_xla': True, + 'checksums': [ + {'v2.11.0.tar.gz': '99c732b92b1b37fc243a559e02f9aef5671771e272758aa4aec7f34dc92dac48'}, + {'TensorFlow-2.1.0_fix-cuda-build.patch': + '78c20aeaa7784b8ceb46238a81e8c2461137d28e0b576deeba8357d23fbe1f5a'}, + {'TensorFlow-2.4.0_dont-use-var-lock.patch': + 'b14f2493fd2edf79abd1c4f2dde6c98a3e7d5cb9c25ab9386df874d5f072d6b5'}, +# {'TensorFlow-2.5.0_add-support-for-large-core-systems.patch': +# '915f3477d6407fafd48269fe1e684a05ce361d9b9b85e58686682df87760f636'}, +# {'TensorFlow-2.5.0_disable-avx512-extensions.patch': +# '3655ce24c97569ac9738c07cac85347ba6f5c815ada95b19b606ffa46d4dda03'}, + {'TensorFlow-2.5.0-fix-alias-violation-in-absl.patch': + '12454fda3330fb45cd380377e283f04488b40e0b8ae7378e786ddf731a581f75'}, + {'TensorFlow-2.5.0_fix-crash-on-shutdown.patch': + '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd'}, +# {'TensorFlow-2.7.1_fix_cpu_count.patch': +# '5427a4cff0afc2fe5b24776ae9ca3616c56a79c1fde0025b37bec24837bb0698'}, + ], + }), +] + +moduleclass = 'lib' diff --git a/v/VASP/VASP-5.4.4-intel-2020a-VASPsol.eb b/v/VASP/VASP-5.4.4-intel-2020a-VASPsol.eb new file mode 100644 index 00000000..6619fc91 --- /dev/null +++ b/v/VASP/VASP-5.4.4-intel-2020a-VASPsol.eb @@ -0,0 +1,64 @@ +# IT4Innovations 2022 +# JK + +easyblock = 'MakeCp' + +name = 'VASP' +version = '5.4.4' +versionsuffix = '-VASPsol' + +homepage = 'http://www.vasp.at' +docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual' +description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale +materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, +from first principles. + +To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs. + +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.""" + +# 'crashes with intel > 2020a' test +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'pic': True, 'usempi': True} + +# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on +# how to get access to the code +sources = ['%(namelower)s.%(version)s%(versionsuffix)s.tar.gz'] +checksums = ['d7918ff7a2154ffe381936265d4e3a13eee36c0eca5a21c41ebca8bab7c23a27'] + +prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' + +# remove mkl flag (FCL) to prevent mixing dynamic libs with the static libs in +# LIBBLACS/SCALAPACK +prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && ' + +# OFLAG = -O2 -xAVX +prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && ' + +# OBJECTS, FFLAGS and MKLROOT +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 && ' +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 +import os +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 && ' + +buildopts = 'std gam ncl ' + +parallel = 1 + +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'