JupyterKernel-PyEarthSystem-2025.1-GCCcore-13.3.0-4.3.4.eb

# This file is part of JSC's public easybuild repository (https://github.com/easybuilders/jsc)
easyblock = 'PythonBundle'

name = 'JupyterKernel-PyEarthSystem'
version = '2025.1'
local_jupyterver = '4.3.4'
versionsuffix = '-' + local_jupyterver

homepage = 'https://www.fz-juelich.de'
description = """
Special Earth System Modeling kernel for Jupyter.
Project Jupyter exists to develop open-source software, open-standards, and services
for interactive computing across dozens of programming languages.
"""

toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
toolchainopts = {'pic': True}

builddependencies = [
    ('binutils', '2.42'),
    # just ensure they exist (if they can be loaded here)
    ('netcdf4-python', '1.7.1.post2', '-serial', ('gcccoreflexiblas', '13.3.0-3.4.4')),
    ('SciPy-bundle', '2024.05', '', ('gcccoreflexiblas', '13.3.0-3.4.4')),
    ('xarray', '2024.11.0', '', ('gcccoreflexiblas', '13.3.0-3.4.4')),
    ('dask', '2024.9.1', '-serial', ('gcccoreflexiblas', '13.3.0-3.4.4')),
    ('Cartopy', '0.24.1'),
    ('Ninja', '1.12.1'),
    ('git', '2.45.1'),
    ('GSL', '2.8'),
    ('gnuplot', '6.0.1'),
    ('ncview', '2.1.11'),
    ('ImageMagick', '7.1.1-38'),
    ('GDAL', '3.10.0'),
    ('numba', '0.60.0'),
    ('plotly.py', '5.24.1'),
    # ('OpenMPI', '5.0.5'),
    # ('NCO', '5.3.0'),
    # ('CDO', '2.4.4'),
    # ('mpi4py', '4.0.1'),
    # ('PyTorch', '2.5.1', '', ('gcccoreflexiblas', '13.3.0-3.4.4')),
]

dependencies = [
    ('Python', '3.12.3'),
    ('JupyterLab', local_jupyterver),
]

components = [
    ('logos', '1.0', {
        'easyblock': 'Binary',
        'sources': [
            {'filename': 'logo-32x32.png', 'extract_cmd': "cp %s %%(builddir)s/"},
            {'filename': 'logo-64x64.png', 'extract_cmd': "cp %s %%(builddir)s/"},
            {'filename': 'logo-128x128.png', 'extract_cmd': "cp %s %%(builddir)s/"},
        ],
        'checksums': [
            {'logo-32x32.png': '9be08e0d60c570111fc4cee9f93ee2dbda162fbeabe86dadd454f2691e740d2f'},
            {'logo-64x64.png': 'fda5018fe188829e019e75935e1f1dc34677f5e19bd84d9403a675c460f8030d'},
            {'logo-128x128.png': '32c80f50184d757afbac72ea72f5120659bc9245bfecaf7762b0dda1f5ecd6eb'},
        ]
    }),
]

exts_default_options = {
    'source_urls': [PYPI_SOURCE],
    'use_pip': True,
    'sanity_pip_check': True,
    'download_dep_fail': True,
    'use_pip_for_deps': False,
}

exts_list = [
]

local_kernel_dir = 'pyearthsystem'
local_kernel_name = 'PyEarthSystem-%s' % version

modextrapaths = {
    'JUPYTER_PATH': ['share/jupyter'],  # add search path for kernelspecs
    'HOROVOD_MPI_THREADS_DISABLE': ['1'],  # no mpi by default
}

# Ensure that the user-specific $HOME/.local/share/jupyter is always first entry in JUPYTHER_PATH
modluafooter = """
remove_path("JUPYTER_PATH", pathJoin(os.getenv("HOME"), ".local/share/jupyter"))
prepend_path("JUPYTER_PATH", pathJoin(os.getenv("HOME"), ".local/share/jupyter"))
"""

postinstallcmds = [
    # create kernel skeleton
    (
        'python -m ipykernel install --name=%s --prefix=%%(installdir)s && '
        'rm -f %%(installdir)s/share/jupyter/kernels/%s/logo-svg.svg && '
        'mv %%(installdir)s/logo-32x32.png   %%(installdir)s/share/jupyter/kernels/%s/logo-32x32.png && '
        'mv %%(installdir)s/logo-64x64.png   %%(installdir)s/share/jupyter/kernels/%s/logo-64x64.png && '
        'mv %%(installdir)s/logo-128x128.png %%(installdir)s/share/jupyter/kernels/%s/logo-128x128.png'
    ) % (local_kernel_dir, local_kernel_dir, local_kernel_dir, local_kernel_dir, local_kernel_dir),

    # write kernel.sh
    (
        '{ cat > %%(installdir)s/share/jupyter/kernels/%s/kernel.sh; } << EOF\n'
        '#!/bin/bash \n'
        '\n'
        '# Load required modules \n'
        'module purge \n'
        'module load Stages/${STAGE} \n'
        'module load GCC/13.3.0 \n'
        'module load OpenMPI \n'
        'module load %s/.%s%s \n'
        '\n'
        'module load netcdf4-python/1.7.1.post2-serial \n'
        'module load SciPy-bundle/2024.05 \n'
        'module load xarray/2024.11.0 \n'
        'module load dask/2024.9.1 \n'
        'module load Cartopy/0.24.1 \n'
        'module load Ninja/1.12.1 \n'
        'module load git/2.45.1 \n'
        'module load GSL/2.8 \n'
        'module load gnuplot/6.0.1 \n'
        'module load ncview/2.1.11 \n'
        'module load ImageMagick/7.1.1-38 \n'
        'module load GDAL/3.10.0 \n'
        'module load numba/0.60.0 \n'
        'module load plotly.py/5.24.1 \n'
        '\n'
        'module load HDF5/1.14.5 \n'
        'module load NCO/5.3.0 \n'
        'module load CDO/2.4.4 \n'
        'module load mpi4py/4.0.1 \n'
        'module load PyTorch/2.5.1 \n'
        '\n'
        'export PYTHONPATH=%%(installdir)s/lib/python%%(pyshortver)s/site-packages:\$PYTHONPATH \n'
        'exec python -m ipykernel \$@\n'
        '\n'
        'EOF'
    ) % (local_kernel_dir, name, version, versionsuffix),
    'chmod +x %%(installdir)s/share/jupyter/kernels/%s/kernel.sh' % local_kernel_dir,

    # write kernel.json
    (
        '{ cat > %%(installdir)s/share/jupyter/kernels/%s/kernel.json; } << \'EOF\'\n'
        '{ \n'
        '  "argv": [ \n'
        '    "%%(installdir)s/share/jupyter/kernels/%s/kernel.sh", \n'
        '    "-m", \n'
        '    "ipykernel_launcher", \n'
        '    "-f", \n'
        '    "{connection_file}" \n'
        '  ], \n'
        '  "display_name": "%s", \n'
        '  "language": "python", \n'
        '  "name": "%s", \n'
        '  "metadata": { \n'
        '    "debugger": true \n'
        '  } \n'
        '}\n'
        'EOF'
    ) % (local_kernel_dir, local_kernel_dir, local_kernel_name, local_kernel_name),
]

sanity_check_paths = {
    'files': [
        'share/jupyter/kernels/%s/kernel.sh' % local_kernel_dir,
        'share/jupyter/kernels/%s/kernel.json' % local_kernel_dir,
    ],
    'dirs': [
        'share/jupyter/kernels/',
    ],
}

moduleclass = 'tools'