159 twinning protocol implementation

[vedina]

implements #159

• TwinningComponent in src/ramanchada2/protocols/twinning.py

• added test spectra for TiO2 used for the twinning

• introduces new class SpectraFrame (a dataframe with filenames and metadata , optionally spectra loaded in Spectrum)

• Metadata is essential for the twinning.

• skeleton classes for metadata readers from different sources

[georgievgeorgi]

Would it be too complicated to rewrite the history using rebase on top of main? Cherrypicking commits from main can potentially lead to future headaches.

[vedina]

I did not intend cherrypicking, this branch was rebased recently

[kerberizer]

rebased

[vedina]

rebased

thanks

[kerberizer]

I'll take a look at those flake8 problems, but will likely skip the mypy errors unless the resolution is obvious to me.

[github-actions[bot]]

Coverage report

Click to see where and how coverage changed

File	Statements	Missing	Coverage	Coverage (new stmts)	Lines missing
src/ramanchada2/auxiliary/spectra/datasets2
__init__.py					1396
src/ramanchada2/protocols
calibration.py					196
metadata_helper.py					3, 8, 11, 16, 21, 26, 29-32
spectraframe.py					50-51, 54-57, 75, 84-88, 94
twinning.py					101, 126-127, 134-136
src/ramanchada2/spectrum/arithmetics
add.py
mul.py
truediv.py
src/ramanchada2/spectrum/peaks
fit_peaks.py
tests/protocols
test_calibrationmodel.py					99
test_metadataextractor.py					19
test_twinning.py
Project Total

This report was generated by python-coverage-comment-action

[georgievgeorgi]

We agreed that MyPy problems will be fixed on later time with a major refactoring. For the time being we keep the # ignore. Are there something else to be done or shall we proceed with merging this branch?

[vedina]

From my side I would say let's merge