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Merge pull request easybuilders#25220 from Crivella/feature-AITW
{chem}[foss/2023a] AITW-microstructures v1.0.0, AITW-stiffness v1.0.0, AITW-viscosity v1.0.0
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‎easybuild/easyconfigs/a/AITW-microstructures/AITW-microstructures-1.0.0-foss-2023a.eb‎

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easyblock = 'PythonBundle'
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name = 'AITW-microstructures'
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version = '1.0.0'
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homepage = 'https://www.ai-transpwood-project.eu/'
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description = """AI-TranspWood - Generate realistic microstructure models of wood (birch, spruce, etc.) from a set of
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given parameters. This is a port of the original MATLAB code to Python.
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"""
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toolchain = {'name': 'foss', 'version': '2023a'}
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builddependencies = [
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('poetry', '1.7.1'), # Needed to install textual
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]
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dependencies = [
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('Python', '3.11.3'),
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('Python-bundle-PyPI', '2023.06'),
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('SciPy-bundle', '2023.07'),
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('Pillow', '10.0.0'),
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('PyTorch', '2.1.2')
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]
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exts_list = [
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('nptyping', '2.5.0', {
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'checksums': ['e3d35b53af967e6fb407c3016ff9abae954d3a0568f7cc13a461084224e8e20a'],
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}),
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('pynrrd', '1.0.0', {
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'modulename': 'nrrd',
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'checksums': ['4eb4caba03fbca1b832114515e748336cb67bce70c7f3ae36bfa2e135fc990d2'],
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}),
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('textual', '0.61.0', {
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'checksums': ['91c83a659da40b227eced4fa749026a236b493cc5911a9bedd990ad5f0786be2'],
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}),
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('trogon', '0.6.0', {
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'checksums': ['fd1abfeb7b15d79d6e6cfc9e724aad2a2728812e4713a744d975f133e7ec73a4'],
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}),
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(name, version, {
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'modulename': 'wood_microstructure',
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'source_urls': ['https://github.com/AI-TranspWood/AITW_microstructures/archive/refs/tags'],
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'sources': [{
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'filename': SOURCE_TAR_GZ,
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'download_filename': 'v%(version)s.tar.gz'
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}],
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'checksums': ['5e7bd9a4333617f7e3783e307d088e13d643d3ae5514f4035ec5e766db8df534'],
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'click_autocomplete_bins': ['wood_ms'],
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}),
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]
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sanity_check_commands = [
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'wood_ms --help',
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]
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moduleclass = 'chem'

‎easybuild/easyconfigs/a/AITW-stiffness/AITW-stiffness-1.0.0-foss-2023a.eb‎

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easyblock = 'PythonBundle'
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name = 'AITW-stiffness'
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version = '1.0.0'
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homepage = 'https://www.ai-transpwood-project.eu/'
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description = """AI-TranspWood - Neural network surrogate model for computing macroscopic stiffness parameters of
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wood fibers from given microscopic parameters.
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"""
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toolchain = {'name': 'foss', 'version': '2023a'}
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dependencies = [
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('Python', '3.11.3'),
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('Python-bundle-PyPI', '2023.06'),
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('SciPy-bundle', '2023.07'),
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('h5py', '3.9.0'),
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('TensorFlow', '2.13.0'),
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('tensorflow-probability', '0.20.0'),
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]
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exts_list = [
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(name, version, {
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'modulename': 'aitw_stiffness_surrogate',
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'source_urls': ['https://github.com/AI-TranspWood/biocomposite-surrogate/archive/refs/tags'],
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'sources': [{
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'filename': SOURCE_TAR_GZ,
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'download_filename': 'v%(version)s.tar.gz'
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}],
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'checksums': ['5f708e9bdef6679d8db096068b1a62558b74d40caf6f686e942aeba7bfc3a413'],
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'click_autocomplete_bins': ['aitw-stiffness'],
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}),
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]
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sanity_check_commands = [
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'aitw-stiffness --help',
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]
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moduleclass = 'chem'

‎easybuild/easyconfigs/a/AITW-viscosity/AITW-viscosity-1.0.0-foss-2023a.eb‎

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easyblock = 'PythonBundle'
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name = 'AITW-viscosity'
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version = '1.0.0'
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homepage = 'https://www.ai-transpwood-project.eu/'
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description = """AI-TranspWood - AiiDA workchain to compute the shear viscosity of molecular liquids,
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starting from a SMILES string of a molecule and using GROMACS to perform the molecular dynamics simulations.
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"""
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toolchain = {'name': 'foss', 'version': '2023a'}
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builddependencies = [
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('poetry', '1.7.1'), # Needed to install textual
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]
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dependencies = [
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('Python', '3.11.3'),
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('Python-bundle-PyPI', '2023.06'),
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('SciPy-bundle', '2023.07'),
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('aiida-core', '2.7.2'),
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('aiida-shell', '0.8.2'),
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('RDKit', '2024.03.3'),
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('matplotlib', '3.7.2'),
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('PyQt5', '5.15.10'),
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]
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exts_list = [
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('textual', '0.61.0', {
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'checksums': ['91c83a659da40b227eced4fa749026a236b493cc5911a9bedd990ad5f0786be2'],
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}),
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('trogon', '0.6.0', {
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'checksums': ['fd1abfeb7b15d79d6e6cfc9e724aad2a2728812e4713a744d975f133e7ec73a4'],
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}),
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(name, version, {
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'modulename': 'aitw_aiida_viscosity',
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'source_urls': ['https://github.com/AI-TranspWood/Molecular-liquid-shear-viscosity/archive/refs/tags'],
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'sources': [{
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'filename': SOURCE_TAR_GZ,
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'download_filename': 'v%(version)s.tar.gz'
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}],
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'checksums': ['fc0201716c4afe9f96c9583b705373395a943bb2796e2705e8eee07ef4a8dc2a'],
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'click_autocomplete_bins': ['aitw-viscosity'],
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}),
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]
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sanity_check_commands = [
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'aitw-viscosity --help',
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]
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moduleclass = 'chem'

‎test/easyconfigs/easyconfigs.py‎

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# some software packages require a specific (older/newer) version of a particular dependency
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alt_dep_versions = {
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# scanpy-1.10.4 and scvi-tools-1.4.1 requires anndata >= 0.11
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'aiida-core': [(r'2\.7\.2', [r'aiida-shell-'])],
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'aiida-core': [(r'2\.7\.2', [r'aiida-shell-', r'AITW-viscosity-'])],
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'anndata': [(r'0\.11\.4', [r'scvi-tools-1.4.1-', r'scanpy-1.10.4-'])],
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# arrow-R 6.0.0.2 is used for two R/R-bundle-Bioconductor sets (4.1.2/3.14 and 4.2.0/3.15)
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'arrow-R': [('6.0.0.2', [r'R-bundle-Bioconductor-'])],
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# OpenFOAM 5.0 requires older ParaView, CFDEMcoupling depends on OpenFOAM 5.0
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(r'5\.4\.1', [r'CFDEMcoupling-3\.8\.0', r'OpenFOAM-5\.0-20180606']),
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],
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'plumpy': [(r'0\.25\.0', [r'aiida-core-', r'aiida-shell-'])],
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'plumpy': [(r'0\.25\.0', [r'aiida-core-', r'aiida-shell-', r'AITW-viscosity-'])],
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'PMIx': [
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# PRRTE 4.0+ requires PMIx 6.0+ and vice-versa
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(r'6\.0\.0', [r'PRRTE-4\.0\.0']),

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