v1.1.0
new features
descriptor versioning (#38)
Users can use version option in Calculator.__init__ and Calculator.register methods to specify descriptors set.
Even if preset is changed by update, Users can use descriptors set in the specific version.
calc = Calculator(descriptors, version="1.0.0").
broken changes
- SM1 uses trace instead of sum of eigen values: it should give more accurate results. (82b9643)
- use np.linalg.eigh instead of np.linalg.eig: it should give more accurate results. (76f6099)
new descriptors
- FractionCSP3 (1) (@WhisperWind22 #28)
- FilterItLogS (1) (@WhisperWind22 #28)
- "Hetero" option to AtomCount (1) (@WhisperWind22 #28)
- "exact" option to Weight (2) (#28)
deprecated descriptors
These descriptors are removed from preset.
Users can use when register explicitly.
- SM1_D, SM1_A: trivial (9ee6d37)