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Add more tests #228

Merged
merged 2 commits into from
Jul 22, 2024
Merged

Add more tests #228

merged 2 commits into from
Jul 22, 2024

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jan-janssen
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@jan-janssen jan-janssen commented Jul 22, 2024 •
edited by coderabbitai bot
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Summary by CodeRabbit

  • New Features

    • Introduced a new test class for binary alloy simulations, enhancing test coverage.
    • Added methods to validate energy calculations for binary interactions.

  • Bug Fixes

    • Improved test suite organization by removing unnecessary command invocations, streamlining the setup process.

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coderabbitai bot commented Jul 22, 2024 •
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Walkthrough

The recent changes to the LammpsASELibrary test suite enhance its structure and functionality. Significant updates include the removal of redundant command calls, introducing a new TestBinary class for binary alloy simulations, and implementing new test methods. These modifications streamline the setup process and improve code readability, ensuring comprehensive testing of binary interactions.

Changes

Files Change Summary
tests/test_ase_interface.py Removed redundant interactive_lib_command calls; added TestBinary class with new test methods for binary alloy simulations. Introduced setup_job static method for better command setup organization.

Poem

🐰 In the world of atoms, we hop and play,
Testing alloys in a clever way.
With every calculation, we dance with glee,
Making simulations as sweet as can be!
So here’s to changes that help us thrive,
In the land of LAMMPS, we feel so alive! ✨

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coderabbitai bot reviewed Jul 22, 2024
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Actionable comments posted: 0

Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between 8f27c41 and c4b1961.

Files selected for processing (1)
  • tests/test_ase_interface.py (3 hunks)
Additional comments not posted (5)
tests/test_ase_interface.py (5)

274-283: LGTM! The setUp method correctly initializes the structures.

The setUp method initializes bulk structures of aluminum, gold, and a mix of both. The chemical symbols for the mixed structure are correctly set.

285-296: LGTM! The setup_job method correctly sets up the LAMMPS commands.

The setup_job method sets up the LAMMPS commands for the simulation, ensuring that the simulation parameters are correctly configured.

298-322: LGTM! The test_individual_calculation method correctly tests the energy calculations.

The test_individual_calculation method tests the energy calculations for individual structures, ensuring that the results match the expected values.

324-348: LGTM! The test_interactive_calculation method correctly tests the energy calculations.

The test_interactive_calculation method tests the energy calculations for interactive structures, ensuring that the results match the expected values.

350-374: LGTM! The test_interactive_calculation_inverse method correctly tests the energy calculations for the inverse order of structures.

The test_interactive_calculation_inverse method tests the energy calculations for the inverse order of structures, ensuring that the results match the expected values.

@jan-janssen jan-janssen merged commit ae68fad into main Jul 22, 2024
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@jan-janssen jan-janssen deleted the test branch July 22, 2024 16:51
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