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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
43 lines
1.2 KiB
Plaintext
43 lines
1.2 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'MakeCp'
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name = 'dftd3-lib'
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version = '0.9.2'
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homepage = 'https://github.com/dftbplus/dftd3-lib'
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description = """This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers.
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The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been
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converted to free format and encapsulated into modules."""
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toolchain = {'name': 'GCC', 'version': '11.3.0'}
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toolchainopts = {'pic': True}
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github_account = 'dftbplus'
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source_urls = [GITHUB_SOURCE]
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sources = ['%(version)s.tar.gz']
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patches = ['dftd3-lib-%(version)s_fix-extras-syntax.patch']
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checksums = [
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'4178f3cf2f3e7e982a7084ec66bac92b4fdf164537d9fc0ada840a11b784f0e0',
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'717e719170258544555bfc33390a70c2573d971c6548d8f2c951a5606ec77f74',
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]
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parallel = 1
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buildopts = 'FC="$FC" FCFLAGS="$FCFLAGS" LNFLAGS="$LDFLAGS"'
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files_to_copy = [
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(['prg/dftd3', 'test/testapi'], 'bin'),
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(['lib/libdftd3.a'], 'lib'),
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(['lib/*.mod', 'prg/*.mod'], 'include'),
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(['doc/man.pdf', 'CHANGELOG.rst', 'LICENSE', 'README.rst'], 'share'),
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]
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sanity_check_paths = {
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'files': ['bin/dftd3', 'bin/testapi', 'lib/libdftd3.a'],
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'dirs': ['include', 'share'],
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}
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moduleclass = 'chem'
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