diff --git a/a/ANSYS/ANSYS-22.2-intel-2020b.eb b/a/ANSYS/ANSYS-22.2-intel-2020b.eb new file mode 100644 index 00000000..56519f7a --- /dev/null +++ b/a/ANSYS/ANSYS-22.2-intel-2020b.eb @@ -0,0 +1,28 @@ +# IT4Innovations +# LK JK 2022 + +name = 'ANSYS' +version = '22.2' + +homepage = 'http://www.ansys.com' +description = """ANSYS simulation software enables organizations to confidently predict + how their products will operate in the real world. We believe that every product is + a promise of something greater. """ + +toolchain = {'name': 'intel', 'version': '2020b'} + +# create a zip file from the 3 install iso files. +# make sure all files of the iso's are in the same directory. +sources = ['ANSYS-22.2.tar.gz'] +checksums = ['51bf1ef35347b00d61675911095c0d65c1571d8d30782c14e320ec545e9cf0a7'] + +dependencies = [ + ('libGLU', '9.0.1'), + ('libnsl', '1.3.0'), +] + +import os +license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', '10.5.8.13') +license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2325:1055') + +moduleclass = 'tools' diff --git a/f/FFTW/FFTW-3.3.10-gompi-2021b-amd.eb b/f/FFTW/FFTW-3.3.10-gompi-2021b-amd.eb new file mode 100644 index 00000000..70cfd9f8 --- /dev/null +++ b/f/FFTW/FFTW-3.3.10-gompi-2021b-amd.eb @@ -0,0 +1,26 @@ +name = 'FFTW' +version = '3.3.10' +local_amd_fftw_ver = '3.2' +versionsuffix = '-amd' + +homepage = 'https://developer.amd.com/amd-aocl/fftw/' +description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) +in one or more dimensions, of arbitrary input size, and of both real and complex data. +AMD FFTW includes selective kernels and routines optimized for the AMD EPYC™ processor family.""" + +toolchain = {'name': 'gompi', 'version': '2021b'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/amd/amd-fftw/archive/'] +sources = [{ + 'download_filename': '%s.tar.gz' % local_amd_fftw_ver, + 'filename': 'amd-fftw-%s.tar.gz' % local_amd_fftw_ver, +}] +checksums = ['31cab17a93e03b5b606e88dd6116a1055b8f49542d7d0890dbfcca057087b8d0'] + +configopts = '--enable-amd-opt' + +# asi selzou, kdyztak zakomentovat +runtest = 'check' + +moduleclass = 'numlib' diff --git a/h/HyperQueue/HyperQueue-0.13.0.eb b/h/HyperQueue/HyperQueue-0.13.0.eb new file mode 100644 index 00000000..7f544ff0 --- /dev/null +++ b/h/HyperQueue/HyperQueue-0.13.0.eb @@ -0,0 +1,27 @@ +# IT4Innovations 2022 +# JK + +easyblock = 'PackedBinary' + +name = 'HyperQueue' +version = '0.13.0' + +homepage = 'https://it4innovations.github.io/hyperqueue/' +description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks + and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs + and distributes them to fully utilize allocated notes. + You thus do not have to manually aggregate your tasks into SLURM/PBS jobs.""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/'] +sources = ['hq-v%(version)s-linux-x64.tar.gz'] +checksums = ['4c3dac11cc01ef2a0c222099e484fd1b23ac52d8db234855ec1f0685543b4e0d'] + +sanity_check_paths = { + 'files': ['hq'], + 'dirs': [], +} + + +moduleclass = 'devel' diff --git a/o/OVITO/OVITO-3.7.11-GCCcore-11.3.0-pro.eb b/o/OVITO/OVITO-3.7.11-GCCcore-11.3.0-pro.eb new file mode 100644 index 00000000..a83e92ff --- /dev/null +++ b/o/OVITO/OVITO-3.7.11-GCCcore-11.3.0-pro.eb @@ -0,0 +1,31 @@ +# IT4Innovations 2022 +# JK LK + +easyblock = 'Tarball' + +name = 'OVITO' +version = '3.7.11' +versionsuffix = '-pro' + +homepage = 'https://www.ovito.org/' +description = """OVITO is a scientific visualization and analysis software for atomistic and particle simulation data.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = ['ovito-pro-%(version)s-x86_64.tar.xz'] +checksums = ['b8b807fbe7832c8bcce9a70d81cdce8d4840090491211eeb4a28f25e944d9280'] + +dependencies = [ + ('Qt5', '5.15.5'), +] + +sanity_check_paths = { + 'files': ['bin/ovito'], + 'dirs': [], +} + +modextravars = { + 'OVITO_LICENSING_VERBOSE': '1', +} + +moduleclass = 'vis' diff --git a/t/Tensorflow/TensorFlow-2.10.0-fosscuda-2020b.eb b/t/Tensorflow/TensorFlow-2.10.0-fosscuda-2020b.eb new file mode 100644 index 00000000..d6c85f23 --- /dev/null +++ b/t/Tensorflow/TensorFlow-2.10.0-fosscuda-2020b.eb @@ -0,0 +1,233 @@ +easyblock = 'PythonBundle' + +name = 'TensorFlow' +version = '2.10.0' + +homepage = 'https://www.tensorflow.org/' +description = "An open-source software library for Machine Intelligence" + +toolchain = {'name': 'fosscuda', 'version': '2020b'} +toolchainopts = {'pic': True} + +builddependencies = [ + ('Bazel', '3.7.2'), + ('protobuf', '3.14.0'), + # git 2.x required, see also https://github.com/tensorflow/tensorflow/issues/29053 + ('git', '2.28.0', '-nodocs'), + ('pybind11', '2.6.0'), + ('pkgconfig', '1.5.1', '-python'), # For h5py + ('UnZip', '6.0'), +] +dependencies = [ + ('cuDNN', '8.0.4.30', '-CUDA-%(cudaver)s', True), + ('NCCL', '2.8.3', '-CUDA-%(cudaver)s'), + ('Python', '3.8.6'), + ('h5py', '3.1.0'), + ('cURL', '7.72.0'), + ('double-conversion', '3.1.5'), + ('flatbuffers', '1.12.0'), + ('giflib', '5.2.1'), + ('hwloc', '2.2.0'), + ('ICU', '67.1'), + ('JsonCpp', '1.9.4'), + ('libjpeg-turbo', '2.0.5'), + ('LMDB', '0.9.24'), + ('NASM', '2.15.05'), + ('nsync', '1.24.0'), + ('SQLite', '3.33.0'), + ('PCRE', '8.44'), + ('protobuf-python', '3.14.0'), + ('flatbuffers-python', '1.12'), + ('typing-extensions', '3.7.4.3'), + ('libpng', '1.6.37'), + ('snappy', '1.1.8'), + ('zlib', '1.2.11'), +] + +use_pip = True +sanity_pip_check = True +# Dependencies created and updated using findPythonDeps.sh: +# https://gist.github.com/Flamefire/49426e502cd8983757bd01a08a10ae0d +exts_list = [ + ('Markdown', '3.3.4', { + 'checksums': ['31b5b491868dcc87d6c24b7e3d19a0d730d59d3e46f4eea6430a321bed387a49'], + }), + ('pyasn1-modules', '0.2.8', { + 'checksums': ['905f84c712230b2c592c19470d3ca8d552de726050d1d1716282a1f6146be65e'], + }), + ('rsa', '4.7.2', { + 'checksums': ['9d689e6ca1b3038bc82bf8d23e944b6b6037bc02301a574935b2dd946e0353b9'], + }), + ('cachetools', '4.2.2', { + 'checksums': ['61b5ed1e22a0924aed1d23b478f37e8d52549ff8a961de2909c69bf950020cff'], + }), + ('google-auth', '1.30.0', { + 'modulename': 'google.auth', + 'checksums': ['9ad25fba07f46a628ad4d0ca09f38dcb262830df2ac95b217f9b0129c9e42206'], + }), + ('oauthlib', '3.1.0', { + 'checksums': ['bee41cc35fcca6e988463cacc3bcb8a96224f470ca547e697b604cc697b2f889'], + }), + ('requests-oauthlib', '1.3.0', { + 'checksums': ['b4261601a71fd721a8bd6d7aa1cc1d6a8a93b4a9f5e96626f8e4d91e8beeaa6a'], + }), + ('google-auth-oauthlib', '0.4.4', { + 'checksums': ['09832c6e75032f93818edf1affe4746121d640c625a5bef9b5c96af676e98eee'], + }), + ('Werkzeug', '2.0.0', { + 'checksums': ['3389bbfe6d40c6dd25e6d3f974155163c8b3de5bbda6a89342d4ab93fae80ba0'], + }), + ('absl-py', '0.12.0', { + 'modulename': 'absl', + 'checksums': ['b44f68984a5ceb2607d135a615999b93924c771238a63920d17d3387b0d229d5'], + }), + ('astunparse', '1.6.3', { + 'checksums': ['5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872'], + }), + ('grpcio', '1.34.1', { + 'modulename': 'grpc', + 'checksums': ['1c746a3cd8a830d8d916a9d0476a786aaa98c5cc2a096344af2be955e439f8ac'], + 'preinstallopts': "export GRPC_PYTHON_BUILD_EXT_COMPILER_JOBS=%(parallel)s && ", + }), + ('gviz-api', '1.9.0', { + 'source_tmpl': 'gviz_api-%(version)s.tar.gz', + 'checksums': ['43d13ccc21834d0501b33a291ef3265e933dbb4bbdca3d34b1ed0a048c0ef640'], + }), + ('tensorboard_data_server', '0.6.1', { + 'source_tmpl': SOURCE_PY3_WHL, # Requires Rust to build, take the dummy for now + 'checksums': ['809fe9887682d35c1f7d1f54f0f40f98bb1f771b14265b453ca051e2ce58fca7'], + }), + ('tensorboard', version, { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['e167460085b6528956b33bab1c970c989cdce47a6616273880733f5e7bde452e'], + }), + ('tensorboard_plugin_wit', '1.8.0', { + 'source_tmpl': SOURCE_PY3_WHL, + 'checksums': ['2a80d1c551d741e99b2f197bb915d8a133e24adb8da1732b840041860f91183a'], + }), + ('tensorboard_plugin_profile', '2.4.0', { + 'checksums': ['dfbf254ee960440e3b2518324f876a6d6704c60b936887d99214fa36988a206a'], + }), + ('google-pasta', '0.2.0', { + 'modulename': 'pasta', + 'checksums': ['c9f2c8dfc8f96d0d5808299920721be30c9eec37f2389f28904f454565c8a16e'], + }), + ('termcolor', '1.1.0', { + 'checksums': ['1d6d69ce66211143803fbc56652b41d73b4a400a2891d7bf7a1cdf4c02de613b'], + }), + ('tensorflow_estimator', version, { + 'source_tmpl': SOURCE_WHL, + 'checksums': ['d1fe76dee8b1dcab865d807a0246da0a9c4a635b1eba6e9545bf216c3aad6955'], + }), + ('astor', '0.8.1', { + 'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'], + }), + ('gast', '0.4.0', { + 'checksums': ['40feb7b8b8434785585ab224d1568b857edb18297e5a3047f1ba012bc83b42c1'], + }), + ('opt_einsum', '3.3.0', { + 'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'], + }), + ('wrapt', '1.12.1', { + 'checksums': ['b62ffa81fb85f4332a4f609cab4ac40709470da05643a082ec1eb88e6d9b97d7'], + }), + ('Keras_Preprocessing', '1.1.2', { + 'checksums': ['add82567c50c8bc648c14195bf544a5ce7c1f76761536956c3d2978970179ef3'], + }), + ('dill', '0.3.4', { + 'source_tmpl': '%(name)s-%(version)s.zip', + 'checksums': ['9f9734205146b2b353ab3fec9af0070237b6ddae78452af83d2fca84d739e675'], + }), + ('tblib', '1.7.0', { + 'checksums': ['059bd77306ea7b419d4f76016aef6d7027cc8a0785579b5aad198803435f882c'], + }), + ('portpicker', '1.3.1', { + 'checksums': ['d2cdc776873635ed421315c4d22e63280042456bbfa07397817e687b142b9667'], + }), + ('keras_nightly', '2.5.0.dev2021032900', { + 'modulename': 'keras', + 'source_tmpl': SOURCE_WHL, + 'checksums': ['6ba70f738f4008222de7e7fdd5b2b18c48c49b897a9fca54c844854e25964011'], + }), + (name, version, { + 'source_tmpl': 'v%(version)s.tar.gz', + 'source_urls': ['https://github.com/tensorflow/tensorflow/archive/'], + 'patches': [ + 'TensorFlow-2.1.0_fix-cuda-build.patch', + 'TensorFlow-2.4.0_add-ldl.patch', + 'TensorFlow-2.4.0_dont-use-var-lock.patch', + 'TensorFlow-2.4.1_fix-min-priority-test.patch', + 'TensorFlow-2.5.0_add-default-shell-env.patch', + 'TensorFlow-2.5.0_add-protobuf-deps.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-alignment-in-matmul-test.patch', + 'TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch', + 'TensorFlow-2.5.0_fix-crash-on-shutdown.patch', + 'TensorFlow-2.5.0_remove-duplicate-gpu-tests.patch', + ], + 'checksums': [ + '233875ea27fc357f6b714b2a0de5f6ff124b50c1ee9b3b41f9e726e9e677b86c', # v2.5.0.tar.gz + '78c20aeaa7784b8ceb46238a81e8c2461137d28e0b576deeba8357d23fbe1f5a', # TensorFlow-2.1.0_fix-cuda-build.patch + '917ee7282e782e48673596d8917c3207e60e0851bb9acf230a2a439b067af2e3', # TensorFlow-2.4.0_add-ldl.patch + # TensorFlow-2.4.0_dont-use-var-lock.patch + 'b14f2493fd2edf79abd1c4f2dde6c98a3e7d5cb9c25ab9386df874d5f072d6b5', + # TensorFlow-2.4.1_fix-min-priority-test.patch + '389febce9a0612fd457daf4cb18c02f77fc7311bacae0963602a3198d9f2737f', + # TensorFlow-2.5.0_add-default-shell-env.patch + '09b0c5d4ff04f56a9657875471ed78001d4201cac795aeff62019d582115b468', + # TensorFlow-2.5.0_add-protobuf-deps.patch + '2aa79b89cff13e81f83e385761917d5d6dbdffd6b0366d90580761b958f14363', + # 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-alignment-in-matmul-test.patch + '6a4d6cbf45a622b8a2c3ea0b1c0171f01f595684d9c57d415bb39b1b27e1180f', + # TensorFlow-2.5.0_fix-arm-vector-intrinsics.patch + '6abfadc0f67ff3b510d70430843201cb46d7bd65db045ec9b482af70e0c8c0c8', + # TensorFlow-2.5.0_fix-crash-on-shutdown.patch + '578c7493221ebd3dc25ca43d63a72cbb28fdf4112b1e2baa7390f25781bd78fd', + # TensorFlow-2.5.0_remove-duplicate-gpu-tests.patch + 'b940d438e036faac24453bff2cf1834c5e1359e87e84d1f1999fa7a30b278fec', + ], + '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/...', + # Fails on some nodes but C API isn't installed anyway + '-//tensorflow/c/eager:c_api_test_gpu', + '-//tensorflow/c/eager:c_api_distributed_test', + '-//tensorflow/c/eager:c_api_distributed_test_gpu', + # Race condition with port picker: https://github.com/tensorflow/tensorflow/issues/46602 + '-//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', + # Fails to open its own test.xml(?) + '-//tensorflow/core/common_runtime:collective_param_resolver_local_test', + # Fails on non-AVX-512 systems: https://github.com/tensorflow/tensorflow/issues/46532 + '-//tensorflow/core/common_runtime:mkl_layout_pass_test', + '-//tensorflow/core/kernels/mkl:mkl_fused_ops_test', + # Fails on AMD EPYC systems: https://github.com/tensorflow/tensorflow/issues/52151 + '-//tensorflow/core/kernels/mkl:mkl_fused_batch_norm_op_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, + }), +] + +cuda_compute_capabilities = ['8.0'] + +moduleclass = 'lib' diff --git a/v/VASP/VASP-6.3.1-foss-2022a.eb b/v/VASP/VASP-6.3.2-foss-2021b.eb similarity index 92% rename from v/VASP/VASP-6.3.1-foss-2022a.eb rename to v/VASP/VASP-6.3.2-foss-2021b.eb index 01839b4e..6741899c 100644 --- a/v/VASP/VASP-6.3.1-foss-2022a.eb +++ b/v/VASP/VASP-6.3.2-foss-2021b.eb @@ -4,7 +4,7 @@ easyblock = 'MakeCp' name = 'VASP' -version = '6.3.1' +version = '6.3.2' homepage = 'http://www.vasp.at' description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale @@ -15,19 +15,20 @@ To use VASP, you need an academic license from University of Vienna. Follow the 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.""" -toolchain = {'name': 'foss', 'version': '2022a'} +toolchain = {'name': 'foss', 'version': '2021b'} 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.tgz'] -checksums = ['113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66'] +checksums = ['f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a'] # use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29 # Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. dependencies = [ - ('HDF5', '1.13.1'), + ('HDF5', '1.12.1'), ('Wannier90', '3.1.0', '-serial'), + ('FFTW', '3.3.10', '-amd'), ] prebuildopts = 'cp arch/makefile.include.gnu ./makefile.include && ' @@ -38,7 +39,7 @@ prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -march=native|" makefile.i # FFLAGS, SCALAPACK and FFTW prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -w -ffpe-summary=none|\\1 -FR -ffpe-summary=none|" makefile.include && ' prebuildopts += 'sed -i "s|\(SCALAPACK_ROOT\s\+?=\) /path/to/your/scalapack/installation|\\1 ${EBROOTSCALAPACK}|" makefile.include && ' -prebuildopts += 'sed -i "s|\(FFTW_ROOT\s\+?=\) /path/to/your/fftw/installation|\\1 ${EBROOTFFTWMPI}|" makefile.include && ' +prebuildopts += 'sed -i "s|\(FFTW_ROOT\s\+?=\) /path/to/your/fftw/installation|\\1 ${EBROOTFFTW}|" makefile.include && ' # FLexiBLAS shadows OpenBLAS, for more info see FlexiBLAS description prebuildopts += 'sed -i "s|\(OPENBLAS_ROOT\s\+?=\) /path/to/your/openblas/installation|\\1 ${EBROOTFLEXIBLAS}|" makefile.include && ' diff --git a/w/Wannier90/Wannier90-3.1.0-foss-2021b-serial.eb b/w/Wannier90/Wannier90-3.1.0-foss-2021b-serial.eb new file mode 100644 index 00000000..f3e9a637 --- /dev/null +++ b/w/Wannier90/Wannier90-3.1.0-foss-2021b-serial.eb @@ -0,0 +1,41 @@ +# IT4Innovations 2022 +# JK + +easyblock = 'MakeCp' + +name = 'Wannier90' +version = '3.1.0' +versionsuffix = '-serial' + +homepage = 'http://www.wannier.org' +description = """A tool for obtaining maximally-localised Wannier functions""" + +toolchain = {'name': 'foss', 'version': '2021b'} +toolchainopts = {'usempi': True} + +github_account = 'wannier-developers' +source_urls = [GITHUB_LOWER_SOURCE] +sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}] +patches = ['Wannier90_3x_ignore_makeinc.patch'] +checksums = [ + '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz + '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch +] + +dependencies = [('FFTW', '3.3.10', '-amd')] + +buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" ' +buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" ' + +# compile serial version for use with VASP per +# https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29 +#buildopts += 'COMMS=mpi' + +files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')] + +sanity_check_paths = { + 'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'], + 'dirs': [] +} + +moduleclass = 'chem'