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Grid fitting
- #19
#19
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IVinterbladh
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Grid fitting
#19
IVinterbladh
wants to merge 7 commits into
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mlund/pripps:master
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grid-fitting
mlund/pripps:grid-fitting
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Commits on Jun 18, 2026
renamed gaussian_atoms.yaml to also include the poly amino acids -> poly_aas+gaussian_atoms.yaml
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92f6be7
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adding missed files from last commit
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Commits on Jun 29, 2026
Updated amino acid coefficients in the yaml file
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Commits on Jul 3, 2026
updated the atomistic form factor coefficients and the grid fitting
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Commits on Jul 8, 2026
changed the fitting method to be a cli arg and updated code
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Merge branch 'master' into grid-fitting
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changed code in fit.rs to work with new updates from master
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