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brucefan1983
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GPUMD
Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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add convergence checks
#644
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zhyan0603
closed
3 months ago
zhyan0603
commented
3 months ago
Added functionality to check for convergence in OUTCAR files
Count and report the total number of OUTCAR files, converged files, and non-converged files
Write non-converged OUTCAR file paths to a specified error file
Implemented a progress bar to visually indicate the processing progress of converged files