CHANGELOG_v3_parser_keys.txt

## v3.0.0:

### !!! WIP !!!

~~  aiida-quantumespresso develop vs v3  ~~
(tested on QE 6.2.1 (old XML) and QE 6.3-backports (old XML))

Output parameters:
* removed:   u'k_points_units': u'2 pi / Angstrom',
* removed:   u'fixed_occupations': False,
* removed:   u'smearing_method': True,
* removed:   u'tetrahedron_method': False,
* added:   u'occupations': u'smearing',   ( or 'tetrahedra' or 'fixed')

~~ "include_deprecated_v2_keys"=False vs =True ~~
(tested with aiida-quantumespresso v3, on QE 6.2.1 (old XML), QE 6.3-backports (old XML), QE 6.3-backports (new XML))

Re-added output parameters:
* u'fixed_occupations': False,
* u'smearing_method': True,
* u'tetrahedron_method': False,

~~  QE 6.2.1 vs QE 6.3-backports (both old XML)  ~~
(tested with aiida-quantumespresso v3 and aiida-quantumespresso develop)

No difference (except for  u'creator_version': u'6.2' / u'6.3')

~~  QE 6.3-backports (old XML) vs (new XML), aiida-quantumespresso v3  ~~

Output parameters:
* now optional:   u'beta_real_space': False,   # changed name to "real_space_beta", but only found in 6.4+
* added:    u'convergence_info': {u'opt_conv': {u'grad_norm': 2.81412559154777e-26,
                                                u'n_opt_steps': 0},
                                  u'scf_conv': {u'n_scf_steps': 32729,
                                                u'scf_error': 2.36844843377886e-10}},
* changed value:  'dft_exchange_correlation':
    old: u' SLA  PW   PBX  PBC',  new: u'PBE',
* added:   u'do_magnetization': False,
* added:   u'exit_status': 0,
* changed value:   u'format_name':
    old: u'qexml',  new: u'QEXSD',
* changed value:   u'format_version':
    old: u'1.4.0',  new: u'0.1.0',
* added (possibly empty):    u'lattice_symmetries': [],
* changed value:    u'lkpoint_dir': False   # now hardcoded
* removed:    u'pp_check_flag': True,

### NB: more changes since v2.1.0