-------------------------- * GitHub Actions for auto-release and pypi upload
0.3.0rc1
-------------------------- Features * allow mixing HOMO-n and LUMO+m, and mixing multiple pairs of orbitals * add unothresh in autocas * add rmdegen in from_frag * allow GHF in check_stab Improvements * improve api of mix, from_frag, etc. Fix * fix bug in act_user * resolve bse dependency
0.3.0a
-------------------------- * GVB interface to pyNOF * new strategies: + UNO -> PM LMO -> assoc. rot. -> GVB -> CASSCF + RHF -> proj. -> PM LMO -> pairing -> GVB -> CASSCF + NO -> CASSCF * allow do pm with pyscf * allow level_shift in mix * add chemcore * add flipspin guess * improve efficiency of cidump * upload to pypi
0.2.2
-------------------------- * allow symmetry in autocas * allow reading natural orbital with from_fch_noiter * allow user-defined thresh in get_uno
0.2.1
-------------------------- * allow SOSCF in check_stab * support for RHF/RKS, ROHF/ROKS in check_stab * support for UKS in from_fch_simp * allow newton in mix; allow chg != 0 in frag * fix bug in cidump
0.2.0
-------------------------- * move everything to pyAutoMR.automr * UHF -> SUHF -> CASSCF * from_frag_tight for trying multiple frag guesses * sort MO * mix_tight * cidump supports state_average_