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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
| MODELS = get_model_names(current_models) | ||
| print(MODELS) | ||
| #D3_MODEL_NAMES = build_d3_name_map(MODELS) | ||
| CALC_PATH = CALCS_ROOT / "surfaces" / "metal_surfaces" / "outputs" |
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| CALC_PATH = CALCS_ROOT / "surfaces" / "metal_surfaces" / "outputs" | |
| CALC_PATH = CALCS_ROOT / "surfaces" / "metal_surface_reconstructions" / "outputs" |
joehart2001
reviewed
Feb 26, 2026
| for model_name in MODELS: | ||
| if slab_positions[model_name]: | ||
| results[model_name] = ( | ||
| np.mean(np.linalg.norm(np.concat(slab_positions["ref"])-np.concat(slab_positions[model_name]),axis=1)) |
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| np.mean(np.linalg.norm(np.concat(slab_positions["ref"])-np.concat(slab_positions[model_name]),axis=1)) | |
| np.mean( | |
| np.linalg.norm( | |
| np.concatenate(slab_positions["ref"]) | |
| - np.concatenate(slab_positions[model_name]), | |
| axis=1, | |
| ) | |
| ) |
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i think the numpy funciton is np.concatenate and not concat
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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