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21587679734

Pull #45

github

web-flow 
Merge 7f8ebff88 into b051be625
Pull Request #45: Feat arbitrary custom tags

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Builds Branch Commit Type Ran Committer Via Coverage
21587679734 feat-arbitrary-custom-tags Merge 7f8ebff88 into b051be625 Pull #45 web-flow github
70.18
21587319707 feat-arbitrary-custom-tags Added note about arbitrary FEFF keywords push Kane Shenton github
70.18
21586681636 feat-arbitrary-custom-tags Enable arbitrary FEFF cards via custom_tags and canonical loader add custom_tags handling plus shared _prepare_init_params pipeline for presets/YAML so unexpected keys are treated as user tags instead of constructor errors normalize delete lists ... push Kane Shenton github
70.18
19739688897 update-default-exchange-in-feff-configs Set default exchange to "0 0 0" instead of just 0 Pull #44 Kane Shenton github
70.8
19245476578 main Use imaginary part of χ(k) (second column of chi.dat) for ensemble av… (#43) * Use imaginary part of χ(k) (second column of chi.dat) for ensemble averaging * Update tests for new chi handling * Wrap long line in test_feff_utils.py * Trigger CI... push web-flow github
70.8
19244043953 main Merge a02b34f3c into 9c2e2b55e Pull #43 web-flow github
70.8
19243892171 main Merge afa4aa709 into 9c2e2b55e Pull #43 web-flow github
70.8
19243787362 main Merge 068291f60 into 9c2e2b55e Pull #43 web-flow github
70.8
19243514990 main Merge cb36fdd3e into 9c2e2b55e Pull #43 web-flow github
70.8
18728085905 main Reuse potentials (#42) * Add trajectory average structure function + tests * add criteria feff card supprt * Add option to re-use potentials from an initial structure. Also clean up actual feff calculation calls. --------- Co-authored-by: Kan... push web-flow github
70.75
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