stfc / alc-dls-exafs / 19739688897

Builds Branch Commit Type Ran Committer Via Coverage
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
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19243892171 main Merge afa4aa709 into 9c2e2b55e Pull #43 web-flow github
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19243787362 main Merge 068291f60 into 9c2e2b55e Pull #43 web-flow github
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19243514990 main Merge cb36fdd3e into 9c2e2b55e Pull #43 web-flow github
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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
18726087418 reuse_potentials Merge 425680bd8 into 24a91d694 Pull #42 web-flow github
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18725882794 reuse_potentials Add option to re-use potentials from an initial structure. Also clean up actual feff calculation calls. push Kane Shenton github
70.75
18652483451 main Merge pull request #41 from stfc/validation_fix correct SCF ca validation push web-flow github
71.74
18652454657 validation_fix Merge 9ae9b59c9 into 960c27564 Pull #41 web-flow github
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18652417114 validation_fix correct SCF ca validation push Kane Shenton github
71.74
18404954890 main Merge pull request #39 from stfc/notebook-advanced-tab Notebook advanced tab and directories bugfix push web-flow github
71.45
18404548955 notebook-advanced-tab Update larch_cli_wrapper/feff_configs/quick.yaml Co-authored-by: Alin Marin Elena <alin@elena.re> Pull #39 web-flow github
72.68
18404541263 notebook-advanced-tab Update larch_cli_wrapper/feff_configs/nscf.yaml push web-flow github
72.68