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Btd green rework - #1025
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Btd green rework#1025
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| f"{self.__class__.__name__}(permute='electrode') requires at most 2 electrodes" | ||
| ) | ||
| kwargs = dict(zip(("start", "end"), dense)) | ||
| permute = btd_partition(csr, method=permute, dense=dense, **kwargs) |
| import re | ||
| from abc import ABC, abstractmethod | ||
| from collections.abc import Mapping | ||
| from typing import Literal, Optional, Self |
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| from .test_electrode import ( | ||
| ETA, | ||
| NCELL, | ||
| K, | ||
| _cell_orbs, | ||
| _electrode, | ||
| _electrodes, | ||
| _expand, | ||
| _reference, | ||
| _system, | ||
| ) |
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The code was done in Cython for improved performance. It still hasn't been checked in the code for DeviceGreen that is to come. Assisted-by: Claude:claude-opus-5-5
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1025 +/- ##
==========================================
- Coverage 86.45% 86.13% -0.32%
==========================================
Files 419 422 +3
Lines 55495 57335 +1840
==========================================
+ Hits 47979 49387 +1408
- Misses 7516 7948 +432 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Also clarified the API here and there. Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5.5 forgot to add the tests Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5.5
The new electrode implementations are easier in the API configuration. Tests are still underway, and should be done. Now the devicegreen uses electrodes to read the data. And then it tries to figure out where to place the stuff. Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5.5 streamlined the permutebtd class Also cleaned the internal namedtuple. Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5.5
Now fdfsile can read lists, and it can also read from block values. Simpler to extract default key-value pairs inside a block. Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5.5 finalized certain tests for non-orthogonal basis sets Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5.5
Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5.5 Moved pivot to permute, better name Also added eta to str representation of self-energies. Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5.5
Simpler Python API allowed easier pure Python NEGF calculations. Made the permutation stuff orb/atom agnostic. Now the callee has to decide what it passes. Fully implemented the downfolding algorithm for NEGF without any restrictions on the electrode region. It can do, no downfolding, full downfolding, or partial electrode downfolding. Full reading of fdf with checks and assertions here and there. This still needs some more careful checks, but should be more-or-less ready. Amended documentation for end-users so its simpler to get something up and running! Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5-5 added changelogs Signed-off-by: Nick Papior <nickpapior@gmail.com> Assisted-by: claude-code:claude-opus-5-5 removed reverse test for cuthill_mckee added importorskip to netcdf for the tests requiring it forgot the final importorskip
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