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new file: h/Horovod/Horovod-0.27.0-foss-2021a-CUDA-11.7.0-TensorFlow-2.10.1.eb modified: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb modified: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.9-CUDA-11.4.1-v2.eb modified: o/OpenMPI/OpenMPI-4.0.7-NVHPC-21.9-CUDA-11.4.1.eb modified: o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0-v2.eb modified: o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0.eb new file: s/Siesta/Siesta-4.1.5-intel-2022a.eb new file: t/TensorFlow/TensorFlow-1.13.1-fosscuda-2019a-Python-3.7.2.eb new file: t/TensorFlow/TensorFlow-2.10.1-foss-2022a-CUDA-11.7.0.eb new file: t/TensorFlow/TensorFlow-2.5.0-fosscuda-2020b.eb new file: t/TensorFlow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb new file: t/TensorFlow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch new file: t/TensorFlow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch new file: t/TensorFlow/TensorFlow-2.9.1_fix-include-def.patch new file: t/TensorFlow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch new file: t/TensorFlow/TensorFlow-2.9.1_remove-libclang-and-io-gcs-deps.patch new file: t/TensorFlow/TensorFlow-2.9.1_test.patch new file: t/TensorFlow/TensorFlow-test.eb new file: t/TensorFlow/Tensorflow-1.1.0-CUDA-7.5.18-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.1.0-CUDA-8.0.44-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.1.0-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.12.0-GCC-6.3.0-2.27-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.2.0-GCC-7.1.0-2.28.eb new file: t/TensorFlow/Tensorflow-1.2.1-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.6.0rc0-CUDA-9.0.176-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.6.0rc0-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-Python-3.6.1.eb new file: t/TensorFlow/old-TensorFlow-2.10.0-foss-2022a-CUDA-11.7.0.eb new file: w/WIEN2k/WIEN2k-23.2-intel-2021a.eb new file: w/WIEN2k/WIEN2k-23.2-intel-2022a.eb deleted: t/Tensorflow/TensorFlow-1.13.1-fosscuda-2019a-Python-3.7.2.eb deleted: t/Tensorflow/TensorFlow-2.10.1-foss-2022a-CUDA-11.7.0.eb deleted: t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb deleted: t/Tensorflow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb deleted: t/Tensorflow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch deleted: t/Tensorflow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch deleted: t/Tensorflow/TensorFlow-2.9.1_fix-include-def.patch deleted: t/Tensorflow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch deleted: t/Tensorflow/TensorFlow-2.9.1_remove-libclang-and-io-gcs-deps.patch deleted: t/Tensorflow/TensorFlow-2.9.1_test.patch deleted: t/Tensorflow/TensorFlow-test.eb deleted: t/Tensorflow/Tensorflow-1.1.0-CUDA-7.5.18-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.1.0-CUDA-8.0.44-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.1.0-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.12.0-GCC-6.3.0-2.27-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.2.0-GCC-7.1.0-2.28.eb deleted: t/Tensorflow/Tensorflow-1.2.1-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.6.0rc0-CUDA-9.0.176-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.6.0rc0-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-Python-3.6.1.eb deleted: t/Tensorflow/old-TensorFlow-2.10.0-foss-2022a-CUDA-11.7.0.eb
31 lines
893 B
Plaintext
31 lines
893 B
Plaintext
# IT4Innovations 2023
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# JK
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name = 'Siesta'
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version = '4.1.5'
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homepage = 'http://departments.icmab.es/leem/siesta'
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description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
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structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
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toolchain = {'name': 'intel', 'version': '2022a'}
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toolchainopts = {'usempi': True, 'precise': True}
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source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/v%(version)s/downloads']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['518df31aa6213af5e24cc73abb537b2c89a925b487171f5339d743d0c7140b3f']
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dependencies = [
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('netCDF-Fortran', '4.6.0'),
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('METIS', '5.1.0'),
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('ELPA', '2021.11.001'),
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]
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# transiesta is now siesta --electrode
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# nebreakujeme user habit a existujici skripty
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with_transiesta = True
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# runtest = 'check'
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moduleclass = 'phys'
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