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30fb098f83
new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.3.0.eb new file: f/fypp/fypp-3.2-foss-2023a.eb new file: p/PyTorch/PyTorch-2.4.1-foss-2023b-CUDA-12.4.0.eb new file: t/tblite/tblite-0.3.0-foss-2023a.eb new file: t/tblite/tblite-0.4.0-foss-2023a.eb
27 lines
826 B
Plaintext
27 lines
826 B
Plaintext
# IT4Innovations
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# PH 2024
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easyblock = 'CMakeMake'
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name = 'tblite'
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version = '0.4.0'
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homepage = 'https://github.com/tblite/tblite'
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description = """This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. The current state of this project should be considered as highly experimental."""
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toolchain = {'name': 'foss', 'version': '2023a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'optarch': 'march=core-avx2'}
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source_urls = ['https://github.com/tblite/tblite/archive/refs/tags/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['c4a67dfbe04827095fd7598183e076fa3017a5a475c4f90fd28e78992dc19ea7'] # tblite-0.4.0.tar.gz
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builddependencies = [
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('CMake', '3.26.3'),
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]
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moduleclass = 'lib'
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