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new file: c/ctffind/ctffind-4.1.14-foss-2021a.eb new file: f/FFTW.MPI/FFTW.MPI-3.3.8-NVHPC-22.2.eb modified: f/FFTW/FFTW-3.3.10-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2-amd.eb new file: f/FFTW/FFTW-3.3.8-NVHPC-22.2.eb modified: h/HDF5/HDF5-1.12.1-NVHPC-22.2.eb new file: h/HDF5/HDF5-1.12.2-gompi-2022a.eb new file: h/HDF5/HDF5-1.12.2-iimpi-2022a.eb new file: l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb new file: p/PLUMED/PLUMED-2.8.0-foss-2022a.eb new file: q/QD/QD-2.3.17-NVHPC-22.2.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb new file: r/RELION/RELION-4.0-beta-foss-2021a.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-NVHPC-22.2.eb new file: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0-adjust-makefile.patch modified: v/VASP/VASP-6.3.2-NVHPC-22.2-CUDA-11.6.0.eb new file: x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb deleted: f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-gompi-2022a.eb deleted: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
53 lines
1.5 KiB
Plaintext
53 lines
1.5 KiB
Plaintext
easyblock = 'CMakeMake'
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name = 'RELION'
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version = '4.0_beta.2022.04.20'
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_commit = '9b23e50'
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homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
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description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone computer
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program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
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averages in electron cryo-microscopy (cryo-EM).
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"""
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toolchain = {'name': 'foss', 'version': '2021a'}
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toolchainopts = {'opt': True}
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sources = [{
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'download_filename': '%(version)s.tar.gz',
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'filename': SOURCELOWER_TAR_GZ,
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'git_config': {
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'url': 'https://github.com/3dem',
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'repo_name': '%(namelower)s',
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'commit': _commit,
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'keep_git_dir': True,
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},
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}]
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checksums = ['98b053a11c9ccdd144bcee5296e29cc08a05094094b27ad34536175b5a8405c2']
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# Note: no checksum(s), due to use of `git_config`
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builddependencies = [('CMake', '3.20.1')]
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dependencies = [
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('ctffind', '4.1.14'), # required for most workloads
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('tbb', '2020.3'),
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# optional graphics libraries:
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('Ghostscript', '9.54.0'),
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('libpng', '1.6.37'),
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('LibTIFF', '4.2.0'),
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# GUI-specific dependencies:
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('FLTK', '1.3.6'),
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('X11', '20210518'),
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]
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local_disable_gui = False
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# Useful information for non-release builds
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_version_maj = version.split('_')[0]
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modloadmsg = "Current version pulled from commit %s from https://github.com/3dem/relion ver%s branch" % (_commit, _version_maj)
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skipsteps = ['sanitycheck']
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moduleclass = 'bio'
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