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[Feature Request] Add unit test for LAMMPS atomic energy and virial output #3943

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njzjz opened this issue Jul 2, 2024 · 0 comments · Fixed by #4013
Closed

[Feature Request] Add unit test for LAMMPS atomic energy and virial output #3943

njzjz opened this issue Jul 2, 2024 · 0 comments · Fixed by #4013
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enhancement

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@njzjz
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njzjz commented Jul 2, 2024 •
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Summary

The current test contains cases for energy, forces, atomic virials, but lacks others.

Detailed Description

Reuse the results in the C++ tests.

Further Information, Files, and Links

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@njzjz njzjz changed the title [Feature Request] Add unit test for LAMMPS atomic energy and atomic virial output [Feature Request] Add unit test for LAMMPS atomic energy and virial output Jul 24, 2024
@Yi-FanLi Yi-FanLi mentioned this issue Jul 24, 2024
Merged
@njzjz njzjz linked a pull request Jul 24, 2024 that will close this issue
add unittest for virial and pe/atom #4013
Merged
github-merge-queue bot pushed a commit that referenced this issue Jul 24, 2024
@Yi-FanLi @pre-commit-ci
add unittest for virial and pe/atom (#4013)
5dd0062 
Addresses #3943 

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit



- **New Features**
- Enhanced testing functionality for pressure calculations alongside
virial computations in the simulation framework.

- **Bug Fixes**
- Improved reliability and accuracy of test assertions for pressure
values, ensuring better validation of simulation results.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@njzjz njzjz closed this as completed Jul 24, 2024
mtaillefumier pushed a commit to mtaillefumier/deepmd-kit that referenced this issue Sep 18, 2024
@Yi-FanLi @pre-commit-ci
add unittest for virial and pe/atom (deepmodeling#4013)
07e90f3 
Addresses deepmodeling#3943 

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit



- **New Features**
- Enhanced testing functionality for pressure calculations alongside
virial computations in the simulation framework.

- **Bug Fixes**
- Improved reliability and accuracy of test assertions for pressure
values, ensuring better validation of simulation results.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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add unittest for virial and pe/atom Yi-FanLi/deepmd-kit
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