v0.3.0-rc12dev1

Commits

• 011172a: release 0.3.0-rc12 (hebrewsnabla)

v0.3.0-rc12

Bug Fixes

• missing attr in from_frag (hebrewsnabla)

Chores

• add H2O flipspin example (hebrewsnabla)

Commits

• b1a8b1d: Update README [ci skip] (Shirong_Wang)
• 5390f47: Merge branch 'master' of github.com:hebrewsnabla/pyAutoMR (hebrewsnabla)
• 748ac6c: Update README.md (Shirong_Wang)
• 9c2d0a1: Merge branch 'master' of github.com:hebrewsnabla/pyAutoMR (hebrewsnabla)

v0.3.0-rc11

Commits

• 6325f2c: bump version (hebrewsnabla)

v0.3.0-rc9

Commits

• 011c03b: add release workflow (hebrewsnabla)
• 575b383: test release (hebrewsnabla)
• 1173bb5: fix workflow (hebrewsnabla)
• 5279059: use twine-upload (hebrewsnabla)
• a3cb506: fix workflow (hebrewsnabla)
• 224318e: fix workflow (hebrewsnabla)
• 287d427: fix workflow (hebrewsnabla)
• 8ba0116: fix workflow (hebrewsnabla)
• 5d27d6f: fix workflow (hebrewsnabla)
• 01fa43f: fix workflow (hebrewsnabla)
• 1180df4: bump version (hebrewsnabla)

v0.3.0-rc1

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

v0.3.0a

• GVB interface to pyNOF
• new strategies:
  • UNO -> PM LMO -> assoc. rot. -> GVB -> CASSCF
  • RHF -> proj. -> PM LMO -> pairing -> GVB -> CASSCF
  • NO -> CASSCF
• allow pm with pyscf
• allow level_shift in mix
• add chemcore
• add flipspin guess
• improve efficiency of cidump

v0.2.2

• allow symmetry in autocas
• allow reading natural orbital with from_fch_noiter
• allow user-defined thresh in get_uno

v0.2.1

• allow newton in mix; allow chg != 0 in frag
• fix pdft
• fix bug in cidump

v0.2.1a

• allow SOSCF in check_stab
• support for RHF/RKS, ROHF/ROKS in check_stab
• support for UKS in from_fch_simp

Have a try

v0.1.1

update examples