Peter Kraus

Add RIU to default_en.txt

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Hello pint devs! I'd like to add the dimensionless "refractive index units" into pint, as they are often present in raw data files from instruments such as Agilent chromatographs etc....

DFT extrapolation using CBS

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## Description This PR implements extrapolation of DFT energies through the CBS interface. The implementation is based on [my paper in JCTC](https://pubs.acs.org/doi/10.1021/acs.jctc.0c00684), however an update to that is currently in...

So, `uncertainties` currently cannot parse strings using decimal commas, such as `456,43` into the expected tuple, `(456.43, 0.01)`. This is because the regex on [line 2968](https://github.com/lebigot/uncertainties/blob/804adccf3401aeacbcbae0d669f92131fcd02c03/uncertainties/core.py#L2968) is too restrictive: ```...

Error in parsing `.mpr` files with `CA` technique:

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https://github.com/vetschn/eclabfiles/issues/14 From @ScottSoren: > I am the main author of an open source project "ixdat" which also includes many python parsers for experimental data formats, including Biologic's .mpt. I'm trying...

The uncertainty estimator function, `get_resolution()`, is basically guesswork at this point: https://github.com/dgbowl/yadg/blob/c6379f744cc6de2c15988cabb46bbd9e800bfa26/src/yadg/extractors/eclab/common/techniques.py#L1254-L1325 The function makes sense for voltages, currents, angle and time. Derived quantities will require some thought, especially if...

Parse through mpr and mpt settings header.

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The `param_map` in `eclabtechniques.py` is incomplete for many parameters. It should be possible to complete it using a systematic set of `mpr/mpt` files.

https://github.com/vetschn/eclabfiles/issues/15 As mentioned by @ScottSoren, including the example `mpt` and `mpr` files provided in the above link. [05_O2dose_COox_02_CVA_C01.zip](https://github.com/dgbowl/yadg/files/13696509/05_O2dose_COox_02_CVA_C01.zip)

I dont know if this is the right place for it. But I just noticed that if you just open an `mpr` and chose export as text, `EClab` will generate...

Adds support for a 33-parameter GCPL file format.

The current way of handling uncertainties in `yadg` is not optimal for the following reasons: - we always store absolute uncertainties for each datapoint in each `data_var`, sometimes at each...