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Fix caching for CI/CD tests #160

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PhilippRue opened this issue Nov 18, 2024 · 1 comment
Closed

Fix caching for CI/CD tests #160

PhilippRue opened this issue Nov 18, 2024 · 1 comment
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@PhilippRue
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The caching for a simple VoronoiCalculation (and probably also other calculations and workflows) does not work anymore:

Description of the symptoms

$ pytest calculations/test_vorocalc.py -svx
...
calculations/test_vorocalc.py::test_voronoi_cached /opt/aiida-kkr/tests/jukkr
...
out, node: {'remote_folder': <RemoteData: uuid: 4852c1b1-78e2-4bc3-99c0-9ec38ed18577 (pk: 16)>, 'retrieved': <FolderData: uuid: 750d76e5-d743-4646-a718-2feace95878d (pk: 17)>, 'output_parameters': <Dict: uuid: 8aceebeb-0f5b-4363-aaa0-4b74718c9d1a (pk: 18)>} uuid: 6a820659-6ca3-4d7c-887a-eb54f487e037 (pk: 15) (aiida.calculations:kkr.voro)
cache_source: None
hash 2cd217abd36cbd3e28dab3c31dc1106ec2af47568c5d4368f1b3066abf04294a
_get_objects_to_hash [{'resources': {'num_machines': 1, 'tot_num_mpiprocs': 1}, 'append_text': '', 'parser_name': 'kkr.voroparser', 'prepend_text': '', 'input_filename': 'inputcard', 'output_filename': 'out_voronoi', 'scheduler_stderr': '_scheduler-stderr.txt', 'scheduler_stdout': '_scheduler-stdout.txt', 'mpirun_extra_params': [], 'environment_variables': {}, 'import_sys_environment': True, 'submit_script_filename': '_aiidasubmit.sh', 'custom_scheduler_commands': ''}, {'parameters': 'c07db5b1c247448b5c2ced56cdbbaff2f9eb0afede6bc5be6fa60f75c498f2d7', 'structure': 'd5da21805211dae68439932e56aa1bfc6f7a8dd907331f116383daf93f4db87c'}]
ignored attributes: ('metadata_inputs', 'queue_name', 'account', 'qos', 'priority', 'max_wallclock_seconds', 'max_memory_kb', 'version', 'version', 'environment_variables_double_quotes')

Rerunning it produces different hash values for the calculation, although the inputs for the hash are identical (same hash also for structure and parameters). The only difference is in the code hash, which should, however, not be used at all.

Used Python and AiiDA environment

  • Ran on iffaiida image.
  • AiiDA v2.6.3
  • Python 3.12.7
  • Installed aiida-related packages:
$ pip freeze | grep 'aiida\|masci'
-e git+https://github.com/aiidateam/aiida-core@cfd9cedd1570698e9b8ecac41257ca88c112a2ab#egg=aiida_core
-e git+https://github.com/JuDFTteam/aiida-fleur@e89b52aff3ce71c876682d4836b40aa0bda62ef5#egg=aiida_fleur
-e git+https://github.com/JuDFTteam/aiida-jutools@acd0d071371ecbed0169590f38eeeb5a6e976732#egg=aiida_jutools
-e git+https://github.com/JuDFTteam/aiida-kkr@fc98f34545b9127752c0de3d223e5a75e4c5b2e8#egg=aiida_kkr
-e git+https://github.com/JuDFTteam/aiida-spirit@d18975673dd9b8b52258d578c33ce08424469bbf#egg=aiida_spirit
aiida-testing @ git+https://github.com/JuDFTteam/aiida-testing.git@4ddb0e48a8a720e8fca5f8d09576c5aff8c36dbf
-e git+https://iffgit.fz-juelich.de/aiida/aiida_nodes.git@9abe2bcd45c683d99f651b3573328e1fa5a6b8a9#egg=aiida_iffdata
-e git+https://github.com/JuDFTteam/masci-tools@487413bbcf3bfbd3963971a745313daa7771e1ba#egg=masci_tools
@PhilippRue PhilippRue self-assigned this Nov 18, 2024
@PhilippRue
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Fixed in pull request #165

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