add unittest for virial and pe/atom #4013

Yi-FanLi · 2024-07-24T01:55:58Z

Addresses #3943

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.

coderabbitai · 2024-07-24T01:56:07Z

Walkthrough

The changes enhance the test_pair_deepmd_virial function in test_lammps.py by incorporating additional computations and assertions for pressure alongside existing virial calculations. The updated code calculates pressure using LAMMPS' compute method and introduces assertions to validate these values against expected results. This improvement significantly increases the test's robustness and coverage, ensuring accurate assessment of both pressure and virial computations within the deepmd pair style in LAMMPS.

Changes

Files	Change Summary
`source/lmp/tests/test_lammps.py`	Enhanced the `test_pair_deepmd_virial` function to include pressure calculations and assertions, thereby improving test robustness and coverage.

Sequence Diagram(s)

sequenceDiagram
    participant Test as Test Script
    participant LAMMPS as LAMMPS Simulation
    participant NumPy as NumPy Library

    Test->>LAMMPS: Compute virial
    Test->>LAMMPS: Compute pressure
    LAMMPS-->>Test: Return virial values
    LAMMPS-->>Test: Return pressure values
    Test->>NumPy: Validate virial values
    Test->>NumPy: Validate pressure values
    NumPy-->>Test: Return validation results

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coderabbitai

Actionable comments posted: 0

Outside diff range, codebase verification and nitpick comments (1)

source/lmp/tests/test_lammps.py (1)
326-328: Define pressure variables using a loop.

The loop correctly defines pressure variables based on the computed values. However, consider adding comments for better readability.
+    # Define pressure variables from computed values
    for ii in range(9):
        jj = [0, 4, 8, 3, 6, 7, 1, 2, 5][ii]
        lammps.variable(f"pressure{jj} c_pressure[{ii+1}]")

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…ial_test

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…ial_test

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codecov · 2024-07-24T03:49:53Z

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.93%. Comparing base (806859b) to head (a0df97e).
Report is 100 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4013      +/-   ##
==========================================
+ Coverage   82.92%   82.93%   +0.01%     
==========================================
  Files         522      522              
  Lines       51005    51005              
  Branches     3022     3022              
==========================================
+ Hits        42294    42300       +6     
+ Misses       7767     7763       -4     
+ Partials      944      942       -2

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

Addresses deepmodeling#3943  ## 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.  --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

add unittest for total virial

e1f6632

Merge branch 'devel' into virial_test

100786d

njzjz linked an issue Jul 24, 2024 that may be closed by this pull request

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

Closed

coderabbitai bot reviewed Jul 24, 2024

View reviewed changes

Yi-FanLi and others added 2 commits July 23, 2024 22:00

add unittest for atomic energy

70193dd

[pre-commit.ci] auto fixes from pre-commit.com hooks

db1c37c

for more information, see https://pre-commit.ci

github-actions bot added the LAMMPS label Jul 24, 2024

Yi-FanLi and others added 15 commits July 23, 2024 22:18

bugfix: lammps variable definition

721a261

Merge branch 'virial_test' of github.com:Yi-FanLi/deepmd-kit into vir…

8dc8123

…ial_test

bugfix: eatom should be defined by equal rather than atom

454ab0e

add missing s

a66bb9f

pressure x vol = virial

6c39839

Merge branch 'virial_test' of github.com:Yi-FanLi/deepmd-kit into vir…

54ae228

…ial_test

should be division

fea3723

pressure and centroid/stress/atom are different on a negative sign

b3e4725

[pre-commit.ci] auto fixes from pre-commit.com hooks

c88faf5

for more information, see https://pre-commit.ci

pressure is 6-dim, not 9-dim

c3a2318

fix merge conflict

ec8b72b

[pre-commit.ci] auto fixes from pre-commit.com hooks

2151cd9

for more information, see https://pre-commit.ci

add test for pair_deepmd_model_devi_virial

32c569d

Merge branch 'virial_test' of github.com:Yi-FanLi/deepmd-kit into vir…

6c6cabf

…ial_test

[pre-commit.ci] auto fixes from pre-commit.com hooks

43e24d2

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njzjz approved these changes Jul 24, 2024

View reviewed changes

njzjz mentioned this pull request Jul 24, 2024

fix(lmp): call model deviation interface without atomic properties when they are not requested #4012

Merged

Merge branch 'devel' into virial_test

a0df97e

wanghan-iapcm added this pull request to the merge queue Jul 24, 2024

Merged via the queue into deepmodeling:devel with commit 5dd0062 Jul 24, 2024
60 checks passed

Yi-FanLi deleted the virial_test branch July 26, 2024 02:55

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add unittest for virial and pe/atom #4013

add unittest for virial and pe/atom #4013

Yi-FanLi commented Jul 24, 2024 •

edited by coderabbitai bot

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coderabbitai bot commented Jul 24, 2024 •

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add unittest for virial and pe/atom #4013

add unittest for virial and pe/atom #4013

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Yi-FanLi commented Jul 24, 2024 • edited by coderabbitai bot Loading

Summary by CodeRabbit

coderabbitai bot commented Jul 24, 2024 • edited Loading

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