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new file: g/GDAL/GDAL-3.3.1-foss-2021a.eb new file: g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb new file: g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb new file: j/JUBE/JUBE-2.4.1.eb new file: o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb new file: s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb new file: s/spirit/spirit-2.1.1-CUDA-10.2.89.eb new file: t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb new file: u/UCX/: new file: u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb modified: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-m4.patch new file: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb new file: y/Yambo/Yambo-5.0.3-intel-2020a.eb
37 lines
999 B
Plaintext
37 lines
999 B
Plaintext
# IT4Innovations 2021
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# JK
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easyblock = 'CMakeMake'
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name = 'spirit'
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version = '2.1.1'
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versionsuffix = '-CUDA-10.2.89'
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homepage = 'https://spirit-code.github.io/'
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description = """Spirit is a platform-independent framework for spin dynamics, written in C++11. It combines the traditional cluster work, using using the command-line, with modern visualisation capabilites in order to maximize scientists' productivity."""
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toolchain = {'name':'GCC', 'version':'10.3.0'}
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source_urls = ['https://github.com/spirit-code/spirit/archive/refs/tags/']
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sources = ['%(version)s.tar.gz']
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builddependencies = [
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('CMake', '3.16.2', '', True)
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]
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dependencies = [
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('CUDA', '10.2.89', '', True),
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('Qt5', '5.13.1', '', True),
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]
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configopts = ' -D SPIRIT_USE_CUDA=ON '
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preinstallopts = ' mkdir -p %(installdir)s/lib/python/ && '
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preinstallopts += ' cp -r %(builddir)s/%(name)s-%(version)s/core/python/* %(installdir)s/lib/python/ && '
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modextrapaths = {
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'PYTHONPATH': 'lib/python/',
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}
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moduleclass = 'chem'
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