Correct the ecut value

[samwaseda]

I guess that's what you intended to do

Summary by CodeRabbit

• New Features
  • Enhanced simulation performance: The default energy threshold has been increased, expanding the range of high-energy simulations and potentially improving result accuracy. This improved default setting is intended to better support advanced scenarios requiring higher energy values, ensuring more comprehensive computational outcomes.

[coderabbitai]

Walkthrough

This pull request updates the default value of the energy_cutoff_in_eV parameter in the _generate_input function of the atomistics/calculators/sphinxdft.py module. The parameter’s default value is increased from 25.0 to 500.0, affecting the internal conversion from electron volts to Hartree units and the subsequent formation of the basis group used in relevant calculations.

Changes

File	Change Summary
atomistics/calculators/sphinxdft.py	Updated _generate_input: changed default energy_cutoff_in_eV from 25.0 to 500.0, impacting energy conversion.

Sequence Diagram(s)

sequenceDiagram
    participant Caller as Caller
    participant InputFunc as _generate_input
    participant Converter as Energy Converter
    participant BasisGroup as Basis Group Creator

    Caller->>InputFunc: Call _generate_input(energy_cutoff_in_eV=500.0)
    InputFunc->>Converter: Convert energy from eV to Hartree
    Converter-->>InputFunc: Return converted energy
    InputFunc->>BasisGroup: Create basis group with converted energy
    BasisGroup-->>InputFunc: Basis group ready for calculations

Loading

Poem

I'm a bunny with a coder's delight,
Leaping through code with energy bright.
From 25 to 500, the numbers increase,
Making simulations dance with effortless ease.
Hopping and coding into the night! 🐰✨

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Reviewing files that changed from the base of the PR and between b48e6d6 and d3798a1.

📒 Files selected for processing (1)

• atomistics/calculators/sphinxdft.py (1 hunks)

⏰ Context from checks skipped due to timeout of 90000ms (16)

• GitHub Check: unittest_matrix (ubuntu-latest, 3.10)
• GitHub Check: unittest_sphinxdft
• GitHub Check: unittest_matrix (ubuntu-latest, 3.11)
• GitHub Check: unittest_matrix (windows-latest, 3.12)
• GitHub Check: unittest_siesta
• GitHub Check: unittest_qe
• GitHub Check: unittest_matrix (ubuntu-latest, 3.12)
• GitHub Check: unittest_old
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• GitHub Check: unittest_matgl
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• GitHub Check: minimal

🔇 Additional comments (1)

atomistics/calculators/sphinxdft.py (1)

27-27: Approved: Consistent default energy cutoff value

This change aligns the default energy_cutoff_in_eV parameter in _generate_input with the same parameter used in other functions (optimize_positions_with_sphinxdft, calc_static_with_sphinxdft, and evaluate_with_sphinx), where the value was already set to 500.0. This ensures consistency throughout the codebase and prevents potential issues where different energy cutoffs might lead to varying calculation accuracies.

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• 📝 Generate Docstrings

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.04%. Comparing base (4d610fd) to head (d3798a1).
Report is 2 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #418   +/-   ##
=======================================
  Coverage   82.04%   82.04%           
=======================================
  Files          41       41           
  Lines        2467     2467           
=======================================
  Hits         2024     2024           
  Misses        443      443           

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

[jan-janssen]

I guess that's what you intended to do

Thanks