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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. (82b964367168f9b3f3ff900ef2a94d314b60f212) use np.linalg.eigh instead of np.linalg.eig: it should give more accurate results. (76f60998d611c63704ab14485b3bad8b01565445) 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 (9ee6d378bfa915a1548b96877d72984d575d9071) bug fix fix __str__ method of Result (b180d937105e4a7caa27cda9ab20f74452e00369) fix space leak in parallel mode of Calculator.map (#41, aedc565de2cb7bd44b4fe80594caf417f850fcb6)
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