Automated wannierization

[elinscott]

This PR enables automated Wannierization. Specifically, we can now...

• perform Wannierization using projectability instead of providing explicit projections
• disentangle blocks of bands using parallel transport using the WannierJL code

Before merging:

• merge Adding support for the WannierJL TOML config file elinscott/ase_koopmans#56
• https://github.com/qiaojunfeng/wannier90/tree/p2w_ham needs to be merged with Wannier90
• https://gitlab.com/qiaojunfeng/q-e/-/tree/p2w_ham?ref_type=heads needs to be merged with q-e
• WannierJL needs to be made public
• add a make procedure for WannierJL
• add a tutorial

[pep8speaks]

Hello @elinscott! Thanks for updating this PR.

• In the file src/koopmans/cell.py:

Line 153:23: E226 missing whitespace around arithmetic operator

• In the file src/koopmans/kpoints.py:

Line 181:121: E501 line too long (194 > 120 characters)

• In the file src/koopmans/projections.py:

Line 146:121: E501 line too long (144 > 120 characters)
Line 376:66: E226 missing whitespace around arithmetic operator

• In the file src/koopmans/pseudopotentials.py:

Line 133:121: E501 line too long (125 > 120 characters)
Line 180:1: E302 expected 2 blank lines, found 1

• In the file src/koopmans/workflows/_koopmans_dscf.py:

Line 26:121: E501 line too long (123 > 120 characters)
Line 507:121: E501 line too long (129 > 120 characters)
Line 669:105: E226 missing whitespace around arithmetic operator
Line 700:121: E501 line too long (159 > 120 characters)

• In the file src/koopmans/workflows/_ml.py:

Line 78:80: E712 comparison to True should be 'if cond is True:' or 'if cond:'
Line 99:121: E501 line too long (121 > 120 characters)
Line 112:58: E226 missing whitespace around arithmetic operator
Line 368:36: E226 missing whitespace around arithmetic operator

• In the file src/koopmans/workflows/_trajectory.py:

Line 50:9: E722 do not use bare 'except'

• In the file src/koopmans/workflows/_wannierize.py:

Line 104:47: E226 missing whitespace around arithmetic operator
Line 194:121: E501 line too long (144 > 120 characters)
Line 262:121: E501 line too long (128 > 120 characters)
Line 335:121: E501 line too long (121 > 120 characters)
Line 452:121: E501 line too long (127 > 120 characters)
Line 600:121: E501 line too long (139 > 120 characters)
Line 602:121: E501 line too long (142 > 120 characters)
Line 613:121: E501 line too long (125 > 120 characters)

• In the file src/koopmans/workflows/_workflow.py:

Line 315:121: E501 line too long (129 > 120 characters)
Line 327:121: E501 line too long (122 > 120 characters)
Line 539:121: E501 line too long (121 > 120 characters)
Line 573:121: E501 line too long (128 > 120 characters)
Line 582:121: E501 line too long (125 > 120 characters)
Line 585:121: E501 line too long (127 > 120 characters)
Line 588:121: E501 line too long (153 > 120 characters)
Line 620:121: E501 line too long (122 > 120 characters)
Line 632:121: E501 line too long (155 > 120 characters)
Line 1456:121: E501 line too long (130 > 120 characters)

• In the file tests/io/test_io_json.py:

Line 27:22: E226 missing whitespace around arithmetic operator
Line 40:22: E226 missing whitespace around arithmetic operator

Comment last updated at 2023-12-22 09:55:21 UTC

[elinscott]

Superseded by #254