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07ad700595
new file: f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb new file: f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb new file: h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb modified: i/irodsfs/irodsfs-0.7.6.eb new file: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb deleted: c/Cordax/Cordax-1.0-Python-2.7.18.eb
41 lines
1.2 KiB
Plaintext
41 lines
1.2 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'Tarball'
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name = 'Cordax'
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version = '20220830'
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homepage = 'https://cordax.switchlab.org/'
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description = """CORDAX is an aggregation propensity predictor based on predicted packing energies."""
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toolchain = {'name': 'foss', 'version': '2020b'}
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sources = ['%(namelower)s-%(version)s.tar.gz']
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patches = ['Cordax-20220830-set-proper-paths.patch']
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checksums = [
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'bc2b2e84f3df84c1ecabc774fed247998d1aeb38bade04127e47cd585130160d', # cordax-20220830.tar.gz
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'df8261e08da5d4e698f8621284d22bab99a0064f27d7735933c0d15c9ed730ff', # Cordax-20220830-set-proper-paths.patch
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]
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dependencies = [
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('Python', '2.7.18'),
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('matplotlib', '2.2.5', '-Python-%(pyver)s'),
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('SciPy-bundle', '2020.11', '-Python-%(pyver)s'),
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('scikit-learn', '0.20.4', '-Python-%(pyver)s'),
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('Biopython', '1.72', '-Python-%(pyver)s'),
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('FoldX', '5.0', '', True),
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]
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sanity_check_paths = {
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'files': ['parser.py', 'precomputed_dg.py', 'predictor.py', 'propensity.py', 'run_foldx.py',
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'standalone.py', 'utils.py'],
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'dirs': ['dataset', 'foldx', 'test', 'DATADIR'],
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}
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modextrapaths = {'PATH': ''}
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modloadmsg = "Precalculated models are available at $EBROOTCORDAX/DATADIR"
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moduleclass = 'bio'
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