Enable grace again

[jan-janssen]

Summary by CodeRabbit

• Tests

  • Enhanced the automated testing pipeline by activating a new unit testing process that validates critical functionality for the GRACE module.

• Chores

  • Updated the continuous integration workflow to ensure the new tests run efficiently before further processes, contributing to overall system stability.
  • Added a new dependency for TensorFlow (version 2.16.2) to the environment configuration.

[coderabbitai]

Caution

Review failed

The pull request is closed.

Walkthrough

The changes activate a previously commented-out job called unittest_grace in the GitHub Actions workflow. This job is configured to run on ubuntu-latest after the black job, sets up Mambaforge with a specified Python environment, and executes unit tests from test_evcurve_ase_grace.py. Additionally, the autobot job now depends on unittest_grace, ensuring proper sequencing in the CI/CD process.

Changes

File	Change Summary
.github/workflows/pipeline.yml	- Added new job unittest_grace to run unit tests for test_evcurve_ase_grace.py - Updated autobot job dependencies to include unittest_grace
.ci_support/environment-grace.yml	- Added new dependency tensorflow =2.16.2 to the environment configuration.

Sequence Diagram(s)

sequenceDiagram
    participant Pipeline
    participant Black
    participant UnitTestGrace
    participant Autobot

    Pipeline->>Black: Run black job
    Black->>UnitTestGrace: Trigger unit tests (unittest_grace)
    UnitTestGrace->>Autobot: Signal completion for autobot dependency
    Autobot->>Pipeline: Continue pipeline processing

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Possibly related PRs

• Add tests for grace #414: The changes in the main PR are related to the addition of the unittest_grace job in the workflow, which runs tests for the test_evcurve_ase_grace.py file, indicating a direct connection at the code level.
• Disable Grace #427: The changes in the main PR reintroduce the unittest_grace job in the workflow, while the retrieved PR completely disables it, indicating a direct conflict in modifications to the same job within the .github/workflows/pipeline.yml file.

Poem

I'm a hopping rabbit in the codeyard so bright,
Skipping through jobs with a whiskered delight.
Unit tests now dance on a CI tune,
With unittest_grace shining like the moon.
In my burrow of code, every step feels right!
🐰🌟

---

📜 Recent review details

Configuration used: CodeRabbit UI
Review profile: CHILL
Plan: Pro

📥 Commits

Reviewing files that changed from the base of the PR and between df1eae7 and b6dacf5.

📒 Files selected for processing (2)

• .ci_support/environment-grace.yml (1 hunks)
• .github/workflows/pipeline.yml (2 hunks)

---

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[jan-janssen]

----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/runner/work/atomistics/atomistics/tests/test_ase_interface/test_evcurve_ase_grace.py", line 27, in test_calc_evcurve
    ase_calculator = grace_fm("GRACE_2L_OAM_28Jan25")
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/miniconda3/envs/test/lib/python3.11/site-packages/tensorpotential/calculator/foundation_models.py", line 144, in grace_fm
    calc = TPCalculator(
           ^^^^^^^^^^^^^
  File "/home/runner/miniconda3/envs/test/lib/python3.11/site-packages/tensorpotential/calculator/asecalculator.py", line 334, in __init__
    {k: v for k, v in zip(element_map_symbols, element_map_index)}
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
TypeError: 'NoneType' object is not iterable

----------------------------------------------------------------------

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 84.99%. Comparing base (5b518f3) to head (b6dacf5).
Report is 1 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #428   +/-   ##
=======================================
  Coverage   84.99%   84.99%           
=======================================
  Files          42       42           
  Lines        2532     2532           
=======================================
  Hits         2152     2152           
  Misses        380      380           

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