SUNCAT-Center / CatKit / 324

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travis-ci

Make 5 angstroms the default cutoff radius for voronoi neighbor list. (#86)

* versoin bump

* fixed getting the slab count at the wrong time

* array style site ID seperated from surface methodology

* flow revisions and updates to connectivity

* fix where parameters are kept

* fix upload of completed calculator parameters

* version bump 0.5.4

* revert coords to upstream

* added run_mlneb

* update to mlneb call for catlfow

* reformat baysian NEB

* testing import removed

* enforce sfc and force calcualtions for NEB

* patch store of parameters

* Use a 5 angstrom maximum cutoff distance as default to voronoi neighbor finding

* change the input to adsorption class expand_cell

128 of 128 new or added lines in 9 files covered. (100.0%)

2201 of 3436 relevant lines covered (64.06%)

2.56 hits per line