Skipspecies

[AntObi]

Pull Request Template

Description

This PR merges the skipspecies branch into the main branch

[coderabbitai]

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Currently processing new changes in this PR. This may take a few minutes, please wait...

Commits

Files that changed from the base of the PR and between b657f00 and 70cc940.

Files ignored due to path filters (165)

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• out_final/species_prop/skipspecies/induced/results/experiment_skipspecies_mean_dim30_MP_formation_energy_per_atom_1707676321-results.csv is excluded by !**/*.csv
• out_final/species_prop/skipspecies/induced/results/experiment_skipspecies_mean_dim30_MP_is_magnetic_1701843856-results.csv is excluded by !**/*.csv
• out_final/species_prop/skipspecies/induced/results/experiment_skipspecies_mean_dim30_MP_is_metal_1701835257-results.csv is excluded by !**/*.csv
• out_final/species_prop/skipspecies/induced/results/experiment_skipspecies_mean_dim400_MP_band_gap_1701869822-results.csv is excluded by !**/*.csv

Files selected for processing (12)

• .gitignore (2 hunks)
• README.md (1 hunks)
• bin/create_species_property_dataset.py (1 hunks)
• bin/download_mp_structs.py (1 hunks)
• bin/run_skipspecies_benchmark.py (6 hunks)
• bin/train_mlp.py (5 hunks)
• notebooks/Process_property_dataset.ipynb (1 hunks)
• notebooks/README.md (1 hunks)
• notebooks/SkipSpecies_heatmap_comparison.ipynb (1 hunks)
• notebooks/SkipSpecies_induced_visualise_pool_dimensions.ipynb (1 hunks)
• notebooks/SkipSpecies_vector_analysis.ipynb (1 hunks)
• notebooks/Visualise_validation_errors_on_property_prediction.ipynb (1 hunks)

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< Progress in a fixed context is almost always a form of optimization. Creative acts generally don't stay in the context that they are in. - Alan Kay >
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