# IT4Innovation
# PH 2025

easyblock = 'ConfigureMake'

name = 'CASTEP'
version = '25.12'

homepage = 'http://www.castep.org'
description = """
CASTEP is an electronic structure materials modelling code based on density
functional theory (DFT), with functionality including geometry optimization
molecular dynamics, phonons, NMR chemical shifts and much more.
"""

toolchain = {'name': 'foss', 'version': '2023b'}

download_instructions = """CASTEP is proprietary software, available under a free-of-charge license for academic use
only. Visit http://www.castep.org and navigate to "Getting Castep" to apply for a license."""

sources = [SOURCE_TAR_GZ]
checksums = ['e21177bfe4cb3f3d098b666c90771e3da2826503b002b8e325e3ca1e230cfc7d']

dependencies = [
    ('Perl', '5.38.0'),
    ('Python', '3.11.5'),
    ('SciPy-bundle', '2023.11'),  # for elastic constants and castepconv utility
]

skipsteps = ['configure']

_generic_opts = ' COMMS_ARCH=mpi FFT=fftw3 MATH_LIBS="-lflexiblas" '

buildopts = _generic_opts + 'FFTLIBDIR=$FFT_LIB_DIR MATHLIBDIR=$BLAS_LIB_DIR'
buildopts += ' castep tools utilities'

preinstallopts = 'mkdir -p %(installdir)s/bin &&'
installopts = _generic_opts + 'INSTALL_DIR="%(installdir)s/bin"'
installopts += ' install-castep install-tools install-utilities'

sanity_check_paths = {
    'files': ['bin/%s' % x for x in ['castep.mpi', 'optados.mpi', 'orbitals2bands', 'dispersion.pl',
                                     'elastics.py', 'ceteprouts.pm']],
    'dirs': [],
}

sanity_check_commands = [
    'castep.mpi --help',
    'optados.mpi --help',
]

moduleclass = 'phys'