pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://pyiron-atomistics.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Use .content rather than .project_hdf5 #1509

Closed pmrv closed 1 month ago

pmrv commented 1 month ago

This allows .output to work with Sphinx jobs that use strange output format.

jan-janssen commented 1 month ago

This allows .output to work with Sphinx jobs that use strange output format.

Does this break LAMMPS and VASP?

coveralls commented 1 month ago

Pull Request Test Coverage Report for Build 10143456330

Details


Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/atomistics/job/atomistic.py 13 20 65.0%
pyiron_atomistics/table/funct.py 23 37 62.16%
<!-- Total: 36 57 63.16% -->
Files with Coverage Reduction New Missed Lines %
pyiron_atomistics/table/funct.py 1 61.15%
<!-- Total: 1 -->
Totals Coverage Status
Change from base Build 10106288863: 0.01%
Covered Lines: 10707
Relevant Lines: 15097

💛 - Coveralls
pmrv commented 1 month ago

This allows .output to work with Sphinx jobs that use strange output format.

Does this break LAMMPS and VASP?

The only difference between .content and .project_hdf5 is that the former tries to to_object() any DataContainers it finds, but otherwise returns the same, so I can't see why it would make problems. Technically .content raises KeyErrors instead of ValueErrors which is what caused the test failures on the weekend, but since .output anyway always silenced those to None, no outside code should depend on this.

@samwaseda Can you add a test case for #1508?

jan-janssen commented 1 month ago

@pmrv Should we adjust the pyiron table to also use content rather than output ?

pmrv commented 1 month ago

@pmrv Should we adjust the pyiron table to also use content rather than output ?

You mean the predefined datamining functions? Yes, that would make sense.

jan-janssen commented 1 month ago

@samwaseda Can you confirm this is working for SPHInx? I would like to release a new pyiron_atomistics version today.