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Fix MDI forces structure #401

Merged
merged 12 commits into from
Aug 8, 2023
Merged

Fix MDI forces structure #401

merged 12 commits into from
Aug 8, 2023

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taylor-a-barnes
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@taylor-a-barnes taylor-a-barnes commented Apr 6, 2023

Description

This is a simple fix to ensure that the MDI interface properly formats the forces prior to communication.

Changelog description

Fix bug in the shape of the MDI forces structure

Status

  • Code base linted
  • Ready to go

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codecov bot commented Apr 6, 2023

Codecov Report

Merging #401 (ff4ab30) into master (034fd1a) will decrease coverage by 0.04%.
The diff coverage is 61.29%.

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@loriab loriab left a comment

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Hi Taylor, everything looks good except for the GAMESS changes. The if "system__mwords" breaks one of the memory setting tests.

qcengine/programs/tests/test_canonical_config.py::test_local_options_memory_gib[gamess-model2-keywords2-none] PASSED [ 20%]
qcengine/programs/tests/test_canonical_config.py::test_local_options_memory_gib[gamess-model2-keywords2-dsl] FAILED [ 40%]

The ValueError addition is a little strange in that it's a Python error and not one of the qcng errors. Distributed error handling is convoluted (to me, at least), and with none of the other harnesses using this pattern plus MDI being in a class of its own in terms of how it runs things, I'm not sure how the ValueError fits in. Could you describe the circumstances in which these changes came about to help me understand them? Thanks!

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MDI changes lgtm! Dropping MPI is particularly helpful. Separating out GAMESS changes to another PR. Thanks!

natoms : int, optional
New number of atoms. If None, receive through MDI.
"""
natom = len(self.molecule.geometry)

Check notice

Code scanning / CodeQL

Unused local variable Note

Variable natom is not used.
@loriab loriab mentioned this pull request Aug 8, 2023
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@loriab loriab merged commit 5935117 into MolSSI:master Aug 8, 2023
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2 participants