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68 lines
2.3 KiB
Plaintext
68 lines
2.3 KiB
Plaintext
# IT4innovations
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# LK 2024
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easyblock = 'PythonBundle'
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name = 'ASE'
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version = '3.22.1'
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homepage = 'https://wiki.fysik.dtu.dk/ase'
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description = """ASE is a python package providing an open source Atomic Simulation Environment
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in the Python scripting language.
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From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
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in C of functions in ASE. ASE uses it automatically when installed."""
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toolchain = {'name': 'gfbf', 'version': '2023b'}
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dependencies = [
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('Python', '3.11.5'),
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('Python-bundle-PyPI', '2023.10'),
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('SciPy-bundle', '2023.11'),
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('Flask', '3.0.0'),
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('matplotlib', '3.8.2'),
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('Tkinter', '%(pyver)s'), # Needed by GUI of ASE
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('spglib-python', '2.1.0'), # optional
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]
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use_pip = True
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sanity_pip_check = True
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exts_list = [
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('pytest-mock', '3.11.1', {
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'checksums': ['7f6b125602ac6d743e523ae0bfa71e1a697a2f5534064528c6ff84c2f7c2fc7f'],
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}),
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('ase', version, {
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'patches': [
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'ASE-3.22.1-Compatibility-with-pytest-from-Python-3-10.patch',
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'ASE-3.22.1-Compatibility-with-pytest-part-2.patch',
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'ASE-3.22.1-Compatibility-with-Scipy-2022-05.patch',
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'ASE-3.22.1-Compatibility-with-Flask-2-2-2.patch',
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],
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'checksums': [
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{'ase-3.22.1.tar.gz': '004df6b0ea04b1114c790fadfe45d4125eb0e53125c66a93425af853d82ab432'},
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{'ASE-3.22.1-Compatibility-with-pytest-from-Python-3-10.patch':
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'8184765ecc9e14081b183fee5c4470da716d77caa67c25164018ac1fdd225eac'},
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{'ASE-3.22.1-Compatibility-with-pytest-part-2.patch':
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'3a3473912f5f96ffc625119d87227781ba4ea581de15d4af6a58ba960cdf4601'},
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{'ASE-3.22.1-Compatibility-with-Scipy-2022-05.patch':
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'c1cb07160b063d432f098efd40dd4b3c9f015b7966572c838a908613a482e0c8'},
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{'ASE-3.22.1-Compatibility-with-Flask-2-2-2.patch':
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'2a05f98291dc970cb759904988783d1ecc3512ba6a0da852af1d3205667b398d'},
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],
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}),
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('ase-ext', '20.9.0', {
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'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
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}),
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]
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sanity_check_paths = {
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'files': ['bin/ase'],
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'dirs': ['lib/python%(pyshortver)s/site-packages'],
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}
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# make sure Tkinter is available, otherwise 'ase gui' will not work
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sanity_check_commands = ["python -c 'import tkinter' "]
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moduleclass = 'chem'
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