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Addition of the proper documentation
joehart2001
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Feb 25, 2026
ml_peg/calcs/surfaces/metal_surface_reconstructions/calc_metal_surface_reconstructions.py
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Hi, ive uploaded the data and made a code suggestion for the s3 bucket download with the path i've uploaded it to + tested it |
…_surface_reconstructions.py Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com>
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Thanks I accepted you suggestions. I also cleaned the old files up now. So it should be completely done now. Thanks again |
joehart2001
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Feb 26, 2026
ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py
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joehart2001
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ml_peg/analysis/surfaces/metal_surface_reconstructions/analyse_metal_surface_reconstructions.py
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…_metal_surface_reconstructions.py Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com>
…_metal_surface_reconstructions.py Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com>
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Summary
Geometry optimizations of Cu(111)O and Pd/Au(111)C/O/N surface reconstructions and evaluation of surface energy and structural integrity.
Progress
Testing
Most mace models
New decorators/callbacks
No