PynAbi Changelog

0.1.2

Feature: SCFMixing and SCFDirectMinimization require Tolerance to be specified
Feature: when NonSelfConsistentCal is not explicitly set, PynAbi will check the existence of Tolerance (Abinit implicitly assumes a SCF calculation)
Documentation: for Smearing and Metal
Fix: typat, natom, nband spelled correctly
Fix: compatibility check also on base dataset
Fix: SymmetricGrid now correctly writes kptopt and shiftk

Fix: CanDelay in same dataset of one of its Delayed properties must delay that property
Feature: you can now append stampable to groups of datsets to cut down repeated code

Breaking: refactor of kspace -> there are now three specialized (mutually exclusive) classes ManualGrid, SymmetricGrid, AutomaticGrid, Path
Refactor using IndexedWithDefault to cut down boilerplate code
Refactor of the delaying code: DelayedInfo has been added and a delayed value now can be of type different from input
SCFDirectMinimization does not take steps as argument (already taken by MaxSteps)
Reject delayed value only if already defined in same dataset

File handling thorugh AbIn and AbOut
Atom basis and lattices with many helper functions
Definition of the reciprocal space
Occupation of bands and spin types
Basic relaxation: implemention of ionmov, occopt with their asscoated variables
Units of energy and length of Abinit
(non) SCF calculation
Partial check for imcompatible definitions and values