Staging - #40
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bnebgen-LANL wants to merge 36 commits into
Open
Staging#40bnebgen-LANL wants to merge 36 commits into
bnebgen-LANL wants to merge 36 commits into
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… stencil to examples
…st. Slightly modified parsl globus docs. Added warnings to the qm interface docs regarding default settings, especially in the legacy vasp interface
…ndle MoleculesObject-s
added 3 commits
August 24, 2026 07:27
If configurations were removed due to 'dist_soft_min', error would result due to mis-matched length of n_atoms and energy_key. Changed ordering of n_atom compute and min_dists removal.
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@pjlohr-LANL Can you help me with what the unit test is checking and why it is failing? This pull request has your development changes + the other edits by frobnitzem. |
- Keep frobnitzem’s MoleculesObject support and status-based completion - Preserve support for legacy system formats still used by builders - Tighten terminal-state checks and failed-task handling
Fixed calculate_min_dists in hippynn training module Conflicts: alframework/ml_interfaces/hippynn_interface.py
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Combination of @pjlohr-LANL development branch and @frobnitzem parsl_task_queue fixes. Build tested by @bnebgen-LANL.