Release 4.2.0 (2026-01-01)
==========================

- Switch to Astral-UV package manager
- CI lint, build, test workflow in gitea
- Automated documentation workflow in gitea
- Recommended Python version 3.12 (compatibility 3.10-3.13)
- Multipole expansion
- Table optimization mode 
- Integrate phagen scattering amplitude calculator 
- Select modulation and R-factor functions in runfile
- Parametric holo scan generator
- Namespace package installation, support for editable installation
- Simplified command line
- Meson build system
- Differential cross section in periodic table
- Configurable reports
- Path resolution
- Database interface for reports
- Runfile based job scheduling


Release 3.0.0 (2021-02-01)
==========================

- Compatibility with recent conda and singularity versions
- Installation: include plantuml.jar
- Documentation: replace doxypy by doxypypy
- Redefine output_file property
- Documentation of run file interface
- Introduce runfile interface
- Set legacy Fortran for compatibility with recent compiler
- Graphics: fixed color range for modulation functions
- Cluster: build_element accepts symbol or number
- Graphics: swarm plot
- Graphics: genetic chart
- Periodic table: use common binding energies in condensed matter XPS
- Periodic table: reformat bindingenergy.json, add more import/export functions
- Spectrum: add plot cross section function


Release 2.2.0 (2020-09-04)
==========================

- Demo project for arbitrary molecule (cluster file)
- Bugfix: DATA CORRUPTION in phagen translator (emitter mix-up)
- Bugfix: load native cluster file: wrong column order
- Bugfix: initial-state command line option not respected
- Photoionization cross sections and spectrum simulator
- Database: use local lock objects
- Database: create view on results and models
- REFACTORING: Domain -> ModelSpace, Params -> CalculatorParams
- REFACTORING: symmetry -> domain
- Possible conda/mpi4py conflict - changed installation procedure
- Cluster: new calc_scattering_angles function
- Include a periodic table of binding energies of the elements
- Clean up files in the main loop and in the end
- Bugfix: database ingestion overwrites results from previous jobs
- Time out at least 10 minutes before the hard time limit given on the command line
- Cluster: new get_center function
- Bugfix: type error in grid optimizer
- Bugfix: file extension in phagen/makefile
- Dispatch: new algo to distribute processing slots to task levels
- Bugfix: load single-line data files correctly!
- Cluster generator for zincblende crystal
- Phagen translator: fix phase convention (MAJOR), fix single-energy
- Dispatch: give more priority to mid-level tasks in single mode
- Improve performance of cluster add_bulk, add_layer and rotate
- Unit test for Cluster.translate, bugfix in translate and relax
- Fix compatibility with numpy >= 1.14, require numpy >= 1.13
- Database: introduce job-tags
- qpmsco: delete code after execution