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4fbadeb08a
new file: b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb new file: c/CheMPS2/CheMPS2-1.8.12-intel-2022a.eb new file: g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb new file: m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb new file: m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb new file: p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb new file: p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb new file: q/qcengine/qcengine-0.24.1-foss-2021b.eb new file: q/qcengine/qcengine-0.24.1-psi4.patch new file: q/qcengine/qcengine-0.26.0-foss-2021b.eb new file: q/qcengine/qcengine-0.26.0-psi4.patch new file: s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb deleted: c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb
50 lines
1.3 KiB
Plaintext
50 lines
1.3 KiB
Plaintext
# J. Sassmannshausen (Imperial College London/UK)
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# Patch: Alexander Grund (TU Dresden/DE)
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easyblock = 'PythonBundle'
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name = 'qcengine'
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version = '0.24.1'
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homepage = 'https://github.com/MolSSI/QCEngine'
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description = """Quantum chemistry program executor and IO standardizer (QCSchema)
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for quantum chemistry."""
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toolchain = {'name': 'foss', 'version': '2021b'}
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builddependencies = [
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('pytest', '7.1.3'),
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]
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dependencies = [
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('Python', '3.9.6'),
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('pydantic', '1.10.2'),
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('SciPy-bundle', '2021.10'),
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('Pint', '0.19.2'),
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('simple-dftd3', '0.7.0'),
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('PyYAML', '5.4.1'),
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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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('qcelemental', '0.25.0', {
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'checksums': ['bf5caeeb2044b6056c85e92effc61a21a5ebb1580ccdc165580bb248f8588324'],
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}),
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('py-cpuinfo', '9.0.0', {
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'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'],
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'modulename': 'cpuinfo',
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}),
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(name, version, {
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'patches': ['qcengine-0.24.1-psi4.patch'],
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'checksums': [
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('2943866c641dd5f7d73644225bcc9e53155a9423807ddf2706ff679e4f608955'), # qcengine-0.24.1.tar.gz
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('367dc890eef669be1bdbf39b1ab75ad085fe08db24e1eefc95be2069ed4c4662'), # qcengine-0.24.1-psi4.patch
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],
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}),
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]
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sanity_check_commands = ['pytest --pyargs qcengine &> /dev/null']
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moduleclass = 'tools'
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