SUNCAT-Center / CatKit / 300

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travis-ci

Refactoring of CatGen imports and minor updates to symmetry algorithems. (#76)

* save state for othogonalization features

* Fingerprint database revision to return nan instead of entry omission

* split database components into their respective databases

* basic magnetic moment support

* bug fixing for connectivity matrix and degenerate miller indices

* magnetic moment symmetry classification

* symmetry redesign

* cleanup of structure standardization attempt

* CatFlow modification

* update catflow with connection module

* finished database calculation request and entry

* complete reconfiguration of the way molecules 3D positons are generated / eliminated a lot of individual function imports

* more pruning of unused functions and modules in CatGen

* update to flow functionality / midpoint to completed bulk workflow

* stable version of bulk calculation automation

* import corrections

* update to imports

* update to imports... the ordering was incorrect

* update to coordinates

* reincorporate the sklearn import

* correction to molecule build bug added during reconfiguration

* patch to futurewarning

* python 2.7 error handling

838 of 838 new or added lines in 26 files covered. (100.0%)

3999 of 5955 relevant lines covered (67.15%)

2.01 hits per line