Also parse initial centres and spreads in the output

[qiaojunfeng]

The current output_parameters contains a key of wannier_functions_output, also add a key wannier_functions_initial for the initial Wannier functions (before maximal localisation).

E.g. the output_parameters

{
    "Omega_D": 0.0,
    "Omega_I": 8.262911412,
    "Omega_OD": 3.256274294,
    "convergence_tolerance": 1e-07,
    "error_msg": [],
    "length_units": "Ang",
    "number_wfs": 4,
    "output_verbosity": 1,
    "preprocess_only": "F",
    "r2mn_writeout": "F",
    "wannier_functions_initial": [
        {
            "wf_centres": [
                0.0,
                0.0,
                0.0
            ],
            "wf_ids": 1,
            "wf_spreads": 2.09045448
        },
        {
            "wf_centres": [
                0.0,
                0.0,
                0.0
            ],
            "wf_ids": 2,
            "wf_spreads": 3.43729086
        },
        {
            "wf_centres": [
                0.0,
                0.0,
                0.0
            ],
            "wf_ids": 3,
            "wf_spreads": 3.43728918
        },
        {
            "wf_centres": [
                0.0,
                0.0,
                0.0
            ],
            "wf_ids": 4,
            "wf_spreads": 3.43729004
        }
    ],
    "wannier_functions_output": [
        {
            "wf_centres": [
                0.0,
                0.0,
                0.0
            ],
            "wf_ids": 1,
            "wf_spreads": 1.61290792
        },
        {
            "wf_centres": [
                0.0,
                0.0,
                0.0
            ],
            "wf_ids": 2,
            "wf_spreads": 3.30209346
        },
        {
            "wf_centres": [
                0.0,
                0.0,
                0.0
            ],
            "wf_ids": 3,
            "wf_spreads": 3.3020918
        },
        {
            "wf_centres": [
                0.0,
                0.0,
                0.0
            ],
            "wf_ids": 4,
            "wf_spreads": 3.30209252
        }
    ],
    "warnings": [],
    "xyz_writeout": "F"
}

[codecov[bot]]

Codecov Report

Merging #111 (35e43f0) into develop (6e1c4e1) will increase coverage by 0.12%. The diff coverage is 76.00%.

@@             Coverage Diff             @@
##           develop     #111      +/-   ##
===========================================
+ Coverage    75.68%   75.81%   +0.12%     
===========================================
  Files            9        9              
  Lines          798      827      +29     
===========================================
+ Hits           604      627      +23     
- Misses         194      200       +6     

Impacted Files	Coverage Δ
aiida_wannier90/parsers.py	79.53% <76.00%> (-0.38%)	:arrow_down:
aiida_wannier90/io/_write_win.py	91.03% <0.00%> (+0.12%)	:arrow_up:
aiida_wannier90/io/_group_list.py	85.00% <0.00%> (+1.66%)	:arrow_up:

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