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53 lines
1.6 KiB
Plaintext
53 lines
1.6 KiB
Plaintext
# IT4Innovation
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# PH 2025
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easyblock = 'ConfigureMake'
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name = 'CASTEP'
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version = '25.12'
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homepage = 'http://www.castep.org'
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description = """
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CASTEP is an electronic structure materials modelling code based on density
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functional theory (DFT), with functionality including geometry optimization
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molecular dynamics, phonons, NMR chemical shifts and much more.
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"""
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toolchain = {'name': 'foss', 'version': '2023b'}
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download_instructions = """CASTEP is proprietary software, available under a free-of-charge license for academic use
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only. Visit http://www.castep.org and navigate to "Getting Castep" to apply for a license."""
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sources = [SOURCE_TAR_GZ]
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checksums = ['e21177bfe4cb3f3d098b666c90771e3da2826503b002b8e325e3ca1e230cfc7d']
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dependencies = [
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('Perl', '5.38.0'),
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('Python', '3.11.5'),
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('SciPy-bundle', '2023.11'), # for elastic constants and castepconv utility
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]
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skipsteps = ['configure']
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_generic_opts = ' COMMS_ARCH=mpi FFT=fftw3 MATH_LIBS="-lflexiblas" '
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buildopts = _generic_opts + 'FFTLIBDIR=$FFT_LIB_DIR MATHLIBDIR=$BLAS_LIB_DIR'
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buildopts += ' castep tools utilities'
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preinstallopts = 'mkdir -p %(installdir)s/bin &&'
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installopts = _generic_opts + 'INSTALL_DIR="%(installdir)s/bin"'
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installopts += ' install-castep install-tools install-utilities'
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sanity_check_paths = {
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'files': ['bin/%s' % x for x in ['castep.mpi', 'optados.mpi', 'orbitals2bands', 'dispersion.pl',
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'elastics.py', 'ceteprouts.pm']],
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'dirs': [],
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}
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sanity_check_commands = [
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'castep.mpi --help',
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'optados.mpi --help',
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]
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moduleclass = 'phys'
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