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Move responsibility of H5MD dumping out of control - #1657

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oerc0122 wants to merge 3 commits into
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split-h5md-dump
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Move responsibility of H5MD dumping out of control#1657
oerc0122 wants to merge 3 commits into
masterfrom
split-h5md-dump

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@oerc0122

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Description of work

  • Creates new class to handle H5MD dump settings
  • Moves responsibility for dumping onto this class
  • Runs ruff format on control.py (unfortunate side effect, can pull out)

Fixes
Starts process of breaking up monolithic control object.

To test
Check dumping works with different schemes.

@oerc0122 oerc0122 self-assigned this Apr 13, 2026
@oerc0122 oerc0122 added the housekeeping Housekeeping issues that need to be done, but don't hugely affect the actual running of MDMC. label Apr 13, 2026
@oerc0122
oerc0122 force-pushed the split-h5md-dump branch 2 times, most recently from 8c2c468 to 81ef53c Compare April 13, 2026 15:04
@MBartkowiakSTFC

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I'm happy with the changes, including the ruff format. Could you also update the example scripts (at least argon_openmm) or the jupyter notebooks to use the new structure?

@oerc0122
oerc0122 force-pushed the split-h5md-dump branch 3 times, most recently from e593e2c to c00c3cb Compare April 14, 2026 09:24
@MBartkowiakSTFC

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It seems that H5MDControl only works when you pass the DumpFreq.BEST and DumpExtent.BOTH as keyword parameters. Trying to pass strings "best" and "both" results in no files being written.

@oerc0122
oerc0122 force-pushed the split-h5md-dump branch 3 times, most recently from b3591af to be2d858 Compare April 27, 2026 15:42
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2 participants