Adding relax max_step widget#1063
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AndresOrtegaGuerrero merged 3 commits intoJan 8, 2025
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1063 +/- ##
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+ Coverage 67.86% 67.88% +0.01%
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Files 112 112
Lines 6668 6675 +7
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+ Hits 4525 4531 +6
- Misses 2143 2144 +1
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This pull request addresses issue #748 by introducing a widget that allows users to set the maximum number of steps for structural relaxation calculations in Quantum ESPRESSO. The default is 50 steps, but some systems may require more to achieve convergence. This feature prevents premature termination of calculations due to insufficient iteration limits. Additionally, systems requiring tighter convergence criteria, such as those involved in phonon calculations, may benefit from increased step limits.