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SBP-118: update single prediction to use LMI4boltz#4

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SBP-118
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SBP-118: update single prediction to use LMI4boltz#4
Mitchob wants to merge 1 commit into
mainfrom
SBP-118

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@Mitchob

@Mitchob Mitchob commented Jun 23, 2026

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Switches the Boltz single prediction process to use the LMI4boltz container (proteinfold_boltz_lmi_1.3.0.sif ; repo: sydneyinformaticshub/proteinfold_boltz_lmi:1.3.0) and adds ext.args (in addition to default ext.args) with aggressive chunking options to minimise memory use.

Changes:

  • Overrides the container to the LMI-customised Boltz image on /g/data/if89
  • Wires up existing params into ext.args
  • Adds LMI4boltz-specific flags: --chunk_size_transition_z 32, --chunk_size_tri_attn 64

Testing:

  • Single prediction run on Gadi CLI with Boltz

Jira: https://biocloud.atlassian.net/browse/SBP-118

@Mitchob Mitchob requested a review from tlitfin June 23, 2026 08:09
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