Hetero-nuclear diatomics example with MACE #259
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janosh
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Dec 14, 2024
janosh
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…lorbar - increase tolerance in `get_image_sites` in `helpers.py` from 0.02 to 0.03 - add new test for colorbar customization in `test_scatter.py`
set Atoms(pbc=False) in mace_pair_repulsion.py for safety (already the default)
janosh
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Dec 15, 2024
* density_scatter_plotly add keyword colorbar_kwargs for customizing colorbar - increase tolerance in `get_image_sites` in `helpers.py` from 0.02 to 0.03 - add new test for colorbar customization in `test_scatter.py` * add plot_hetero_diatomic_curves.py with ptable and 3D line plots set Atoms(pbc=False) in mace_pair_repulsion.py for safety (already the default) * drop windows CI
janosh
added a commit
that referenced
this pull request
Dec 15, 2024
* density_scatter_plotly add keyword colorbar_kwargs for customizing colorbar - increase tolerance in `get_image_sites` in `helpers.py` from 0.02 to 0.03 - add new test for colorbar customization in `test_scatter.py` * add plot_hetero_diatomic_curves.py with ptable and 3D line plots set Atoms(pbc=False) in mace_pair_repulsion.py for safety (already the default) * drop windows CI * add make_vasp_diatomics_inputs.py to create VASP input files for calculating MP compatible diatomic curves
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