diff --git a/README.md b/README.md index 6ec6fb6..08d03cc 100644 --- a/README.md +++ b/README.md @@ -1 +1,12 @@ -# xia3 \ No newline at end of file +# xia3 + +xia3 is an evolution on the xia2 automated processing pipeline and aims to be a long-term replacement. Target science case is ~monochromatic diffraction by the rotation method (Xrays/electrons). + +It aims to implement the following main features: + +- processing of multi-crystal datasets (images to merged data) as standard. Processing the 'cows-pigs-people' example dataset should cover ~80% of the required features i.e. integration of sweeps (as an ensemble) and multiplex-style data reduction. Single crystal processing is logically a subset of this. +- program agnostic processing, supporting DIALS and XDS processing. xia3 is mainly a small logic wrapper, running programs from available packages. +- suitable parallelism/asynchronous processing e.g. ability to distribute integration jobs across multiple processors (on slurm + ?) +- takes a 'working-directory' approach, i.e. if rerun processing with same parameters, only reprocess new data, to support updating processing during collection. +- takes the good bits from xia2, e.g. logging, html reports +- be as lightweight as possible to increase ease of maintainability and longevity. Python based.