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diff --git a/relnotes-0.10.2.md b/relnotes-0.10.2.md new file mode 100644 index 00000000..00bbad03 --- /dev/null +++ b/relnotes-0.10.2.md @@ -0,0 +1,161 @@ +Release notes for CrystFEL version 0.10.2 +========================================= + +Copyright © 2012-2023 Deutsches Elektronen-Synchrotron DESY, + a research centre of the Helmholtz Association. + +See AUTHORS as well as the individual source code files for full contributor details. + +CrystFEL is free software: you can redistribute it and/or modify it under the +terms of the GNU General Public License as published by the Free Software +Foundation, either version 3 of the License, or (at your option) any later +version. + +CrystFEL is distributed in the hope that it will be useful, but WITHOUT ANY +WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A +PARTICULAR PURPOSE. See the GNU General Public License for more details. + +You should have received a copy of the GNU General Public License along with +CrystFEL. If not, see <http://www.gnu.org/licenses/>. + + +Overview +-------- + +This release is primarily a bug-fixing update to CrystFEL, and there have been +improvements around the entire suite. The most important changes are detailed +below. See the ChangeLog or the Git history for a comprehensive list of all +changes. + + +Graphical user interface (GUI) +------------------------------ + +This version adds a colour scale widget to the GUI, which can be used to +manually adjust the colours used to display the image. The colour scale is +found directly to the right of the image. Click and drag to move +the histogram of image values relative to the colour scale, and use the scroll +wheel to compress and expand the range. + +Resolution rings can now be added to the image. Enable them in the "View" menu. +There are also menu items for running `detector-shift` and `peakogram`, found +under the "Tools" menu. + +The figure of merit calculation tool has been improved, and now displays the +results as a graph. The graph values can be exported as a CSV file for further +processing. + +This release also adds specially-designed icons to the GUI, which fixes +problems with "broken" icons on some systems. + + +Performance +----------- + +Speed has been improved in many areas of CrystFEL. The profiling option +(`--profile`) of `indexamajig` has been re-implemented and can help you to find +bottlenecks in processing on your data. In addition, some new options were +added to `indexamajig`: + +New option `--peakfinder8-fast` tells peakfinder8 to calculate some values in +advance, approximately halving the time taken by the peak search. + +Another new option `--asdf-fast` slightly alters some thresholds within asdf, +resulting in a large speedup. Since this changes the behaviour from before, we +decided to make it optional. + +Finally, `--cell-parameters-only` completely circumvents the spot prediction and +integration calculations, which can make a very large speedup as long as you're +not interested in spot positions. Note that this isn't the same as the +existing option ``--integration=none``, where the spot positions are predicted +but the intensity integration is skipped. For very large unit cells, which are +often produced by unconstrained indexing (e.g. for online monitoring), the spot +prediction can take signficant time. + +For advice about making CrystFEL faster, see this page: +<https://gitlab.desy.de/thomas.white/crystfel/-/blob/master/doc/articles/speed.rst> + + +Documentation improvements +-------------------------- + +Two long-form documentation articles have been added, on top of the other two +mentioned in other sections of this page. + +A completely new tutorial has been added, describing how to process data using +the graphical user interface: +<https://gitlab.desy.de/thomas.white/crystfel/-/blob/master/doc/articles/tutorial.rst> + +The following new article has been added, to help with the common question of +choosing the correct point group for merging data: +<https://gitlab.desy.de/thomas.white/crystfel/-/blob/master/doc/articles/pointgroup.rst> + + +Streaming interfaces +-------------------- + +ZeroMQ and ASAP::O interfaces have been added, to allow data to be streamed +directly to CrystFEL without any intermediate file storage. For some +information on how to get started, read the following document: +<https://gitlab.desy.de/thomas.white/crystfel/-/blob/master/doc/articles/online.rst> + + +Refuses to overwrite stream +--------------------------- + +Starting from this version, `indexamajig` and other CrystFEL tools will refuse to +create a new stream if a file already exists with the same name. This is meant +to avoid the possibility of losing valuable results by (e.g.) re-running a +processing script. This becomes particularly important in a streaming data +situation, where the original data might no longer be available. If you really +want to overwrite the results, you'll need to move or delete the old file +yourself. + + +Installation +------------ + +CrystFEL has become easier to install because of several developments. First, +the Slurm API headers are no longer needed for the GUI to submit Slurm jobs. +In this version, it uses the Slurm commands directly +(`sbatch/scontrol/scancel`). + +For environments based totally on CBFs or other types of files, it's now +possible to compile CrystFEL without any reference to the HDF5 library, +avoiding a lot of possible complications. + +There is a new script (`scripts/install-indexers`) which helps with installing +Mosflm, DirAx and XDS. After downloading CrystFEL, run the script with +`--help` to get started. + +Finally, Docker images are now available. These can be used with various +container tools (not just Docker). For example, using Apptainer (the new name +for Singularity): +``` +$ apptainer pull docker://gitlab.desy.de:5555/thomas.white/crystfel/crystfel:latest +$ apptainer run -B /path/to/data crystfel_latest.sif +``` + +More details can be found on the installation page: +<https://www.desy.de/~twhite/crystfel/install.html> + + +API changes +----------- + +Added routines: +* `data_template_slabby_file_to_panel_coords` +* `data_template_get_2d_detgeom_if_possible` +* `data_template_get_clen_if_possible` +* `image_create_dp_bad_sat` +* `profile_{init,start,end,print_and_reset}` + +Removed routines: +* `image_set_zero_mask` + +Changed routine prototypes: +* `default_method_options` - addition of `asdf_opts` +* `peakfinder8` - addition of `fast_mode` and `private_data` + +Changed enumerations: +* `DataSourceType` - addition of `DATA_SOURCE_TYPE_SEEDEE` |