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Merge dev into master: Discrete weight DMC birth and death bug fix, DMC data saving failure bug fix, Github CI/CD workflow update#3

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chenruishao merged 2 commits into
McCoyGroup:masterfrom
chenruishao:master
May 21, 2026
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Description

Merge personal dev repo into master repo: Notice the commits are cherry-picked from the dev branch on the personal repo.

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Rewrote discrete weight DMC birth and death code to fix a bug in the repo that may cause an incorrect number of walkers to be spawned in discrete weight DMC and improve performance.
  • Fixed an issue that non-existent stdout, which happens by running pyvibdmc without a dedicated stdout redirection and closing the shell window during the DMC run, would cause the simulation info hdf5 file saving to fail. Now the stdout issue is handled silently.
  • Updated release.yml to use trusted publisher instead of pypi API token, and separated build from publish in the CI/CD workflow.

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Status

  • Ready to go

chenruishao and others added 2 commits May 20, 2026 20:34
Pull from main repo to update stale info in this branch
(0cae680) Fix the issue that two print statements in the DMC run is causing the DMC run to crash and not saving hdf5 file in the end.

(43875e6) Added a similar try except statement at the beginning of pyvibdmc run to prevent the error from causing the DMC run to crash when stdout is missing.

(e16c3d2) Initial implementation of a new discrete weight DMC walker birth and death code

(6331029) Revised fix for walker update code for discrete DMC, Added comments to clarify where checkpointing code is, revised construction method for new arrays to avoid repeated usage of np.repeat and achieve higher performance

(7005df7) Switched from pypi API token to trusted publisher for the CI/CD workflow. Updated action versions. Split the original workflow into build job and publish job.
@chenruishao chenruishao merged commit 1276ebf into McCoyGroup:master May 21, 2026
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