Careless

Latest version: v0.4.9

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0.3.1

This release
- More automated detection of uncertainty estimates in unmerged mtz files
- Better handling of systematic absences under changes in space group for the double Wilson prior
- Add a file ID column to the data available at the merging API level
- Add the first and second moments of $\Sigma$ (scale factor) to the predictions
- Refactor the stats module and make the interface more uniform
- Add a couple new scripts to help with b-factor issues

0.3.0

This release adds a few features requested by users.
1) There's a new command line script `careless.xds2mtz` to generate `mtz` files for use with `careless` from XDS `.HKL` files.
2) The Double Wilson prior now respects the `--wilson-prior-b` flag for the root node.
3) There's a new `--disable-progress-bar` flag which turns off the `tqdm` progress bar during optimization. This is typically sends a lot of text to stderr which is wasteful for non-interactive jobs where you want to log stderr to a file.

0.2.9

This release updates careless to output merged intensities in addition to structure factors. The I and SigI estimates are computed in a statistically rigorous manner which uses the fourth moments of the structure factor distributions. However, due to precision loss, the second moments at very high signal to noise may be truncated to reflect a maximum I/SigI value.

0.2.7

This version
- updates ccpred to add the `--overall` flag which pools results from multiple predictions files
- updates behavior to skip normalization for metadata columns with zero variance

0.2.6

This version just adds a new stats submodule with several command line entry points defined in `setup.py`. Specifically, this version adds
- `careless.cchalf` for computing CC1/2 from `*_xval_.mtz` files
- `careless.ccanom` for computing CCanom from `*_xval_.mtz` files
- `careless.ccpred` for computing CCpred from (potentially multiple) `*_predictions_.mtz` files
- `careless.rsplit` for computing Rsplit from `*_xval_.mtz` files
- `careless.completeness` for computing completeness from merged `mtz` files

0.2.5

careless` is now part of the [rs-station org](https://github.com/rs-station)!

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