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Simplify box code #854

Merged
merged 22 commits into from
Jan 7, 2025
Merged

Simplify box code #854

merged 22 commits into from
Jan 7, 2025

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brucefan1983
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@brucefan1983 brucefan1983 commented Jan 6, 2025

Summary

  • Remove the int triclinic variable in the Box class and simplify coding.

  • The downside is that fast potentials such as Tersoff will lose about 25% speed when the box is orthogonal.

  • But for triclinic box, there is even a little gain of speed for any potential due the absence of an if.

Modification

  • The doc for thermo.out has been updated.

Others

These bugs have been solved: #757 #755

Future work

  • Examples/tutorials will be updated in a separate PR.

@brucefan1983 brucefan1983 marked this pull request as ready for review January 6, 2025 21:55
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@psn417 psn417 left a comment

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I've tested MTTK and MSST. They work.

@brucefan1983 brucefan1983 merged commit ab815b9 into master Jan 7, 2025
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@brucefan1983 brucefan1983 deleted the simplify_box_code branch January 7, 2025 18:17
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2 participants