v0.3.8 Standardize Metadata

This is a very minor release that changes how metadata columns with zero variance are reported.

v0.3.7 Image CCpred

This release adds new functions to calculate and filter by CCpred for each image.

• careless.image_ccpred is a new function with similar syntax to the other stats scripts. It calculates the correlation coefficient between the predictions and data for each image.
• careless.filter_image is a tool that can be used to reject images in unmerged data on the basis of CCpred from a previous careless run.

v0.3.6 Stability and Stats Improvements

In this release there are two major changes

• All correlation coefficient based stats functions now use a weighted Pearson correlation by default
• If training encounters numerical issues, optimization will now terminate early rather than crashing

v0.3.5 Fix Numerical Instability

This release fixes a bug which could lead to numerical instability of the truncated normal surrogate posterior.

v0.3.4 kl weight

This version adds a new feature to the CLI, the --kl-weight parameter. When --kl-weight is specified, the log likelihood and kl divergence terms in the loss function are reduced by taking the mean rather than the sum. The ELBO is then computed as

ELBO = mean(log_likelihood) + kl_weight * mean(kl_div)

This feature will be useful in making comparisons across isomorphous data sets of different sizes.

v0.3.3 Improve Predictions Output

This release does two things

• Fix a bug whereby the miller indices for Laue predictions files were incorrect
• Add file_id, asu_id, and image_id columns to the predictions files

v0.3.2 Output Scales

In v0.3.1, saving the mean and uncertainty of scale factors for each reflection was implemented incorrectly. This release fixes the bug.

v0.3.1

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

v0.3.0 XDS Double Wilson and Progress Bar

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.

v0.2.9 Output Intensities

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.