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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
36 lines
839 B
Plaintext
36 lines
839 B
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = 'PackedBinary'
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name = 'Newton-X'
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version = '2.2-B09'
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homepage = 'https://sourceforge.net/projects/actc'
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description = "ACTC converts independent triangles into triangle strips or fans."
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toolchain = {'name': 'intel', 'version': '2020b'}
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#source_urls = [https://amubox.univ-amu.fr/s/aBMnEq7dXeZPm2H/download]
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sources = ['nx-2.2-b09.tgz']
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patches = ['newton-x-2.2.patch']
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dependencies = [
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['GSL', '2.6'],
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]
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install_cmd = 'NX-2.2-B09/install/installnx.pl ifort $EBROOTGSL %(installdir)s 0'
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sanity_check_paths = {
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'files': [ 'bin/tplot', 'bin/moldyn.pl', 'bin/plot', 'source/lib/nx_la.pm'],
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'dirs': ['bin', 'batch', 'docs', 'install', 'source', 'test-nx'],
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}
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modextrapaths = {
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'NX': 'bin',
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'LIBRARY_PATH': 'source/lib',
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'LD_LIBRARY_PATH': 'source/lib'
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}
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moduleclass = 'chem'
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