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new file: a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb new file: c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb new file: d/DFTB+/DFTB+-23.1-intel-2022a.eb new file: d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb new file: e/ELPA/ELPA-2022.05.001-intel-2022b.eb new file: e/ELSI/ELSI-2.9.1-intel-2022a.eb new file: h/HDF5/HDF5-1.10.3-foss-2022b.eb new file: h/HDF5/HDF5-1.10.3.patch new file: m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb new file: m/medfile/medfile-4.1.1-foss-2021b.eb new file: m/medfile/medfile-4.1.1-foss-2022b.eb new file: o/ORCA/ORCA-5.0.3-foss-2022a.eb new file: o/ORCA/ORCA-5.0.3-foss-2022b.eb new file: o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb new file: o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb new file: p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb new file: p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb new file: p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb new file: s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb new file: t/tblite/tblite-0.3.0-intel-2022a.eb new file: t/tblite/tblite-0.3.0-intel-2022b.eb new file: x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb
27 lines
795 B
Plaintext
27 lines
795 B
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'CMakeMake'
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name = 'tblite'
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version = '0.3.0'
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homepage = 'http://www.example.com'
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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': 'intel', 'version': '2022b'}
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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 = ['44b6ecff94b29c109f7d1afa3f49eebd3979a2b115fc7bab0c9fc1d7e61bdc27']
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builddependencies = [
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('CMake', '3.24.3'),
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]
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moduleclass = 'lib'
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