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new file: b/BerkeleyGW/BerkeleyGW-2.1.0-intel-2020b-Python-3.8.6.eb new file: b/BerkeleyGW/BerkeleyGW-2.1.0_missing_file.patch new file: b/BerkeleyGW/BerkeleyGW-2.1.0_tests.patch new file: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/config.cmake-MANUAL-INSTALATION.patch new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-10.2.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2_fix-extras-syntax.patch new file: e/ELPA/ELPA-2019.11.001-intel-2020b.eb new file: h/HDF5/HDF5-1.10.6-iimpi-2020b.eb new file: h/h5py/h5py-2.10.0-intel-2020b-Python-3.8.6.eb new file: h/hypothesis/hypothesis-6.13.1-GCC-10.2.0.eb new file: i/impi/impi-2021.2.0-intel-compilers-2021.2.0.eb new file: i/intel-compilers/intel-compilers-2021.2.0.eb new file: n/Newton-X/Newton-X-2.2-B09-intel-2020b.eb new file: n/Newton-X/newton-x-2.2.patch new file: p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb new file: p/pybind11/pybind11-2.4.3-GCC-10.2.0-Python-3.8.6.eb new file: p/pybind11/pybind11-2.6.0-GCC-10.2.0-Python-3.8.6.eb new file: s/Schrodinger/Schrodinger_2021-2_Linux-x86_64.eb new file: s/SciPy-bundle/SciPy-bundle-2020.03-intel-2020b-Python-3.8.6.eb new file: s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb
39 lines
1.0 KiB
Plaintext
39 lines
1.0 KiB
Plaintext
# IT4Innovations 2021
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# LK
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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': '10.2.0'}
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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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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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