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public release 4.2.0 - see README.md and CHANGES.md for details

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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)
==========================
| Hash | Date | Description |
| ---- | ---- | ----------- |
| 72a9f38 | 2021-02-06 | introduce run file based job scheduling |
| 42e12d8 | 2021-02-05 | compatibility with recent conda and singularity versions |
| caf9f43 | 2021-02-03 | installation: include plantuml.jar |
| 574c88a | 2021-02-01 | docs: replace doxypy by doxypypy |
| a5cb831 | 2021-02-05 | redefine output_file property |
| 49dbb89 | 2021-01-27 | documentation of run file interface |
| 940d9ae | 2021-01-07 | introduce run file interface |
| 6950f98 | 2021-02-05 | set legacy fortran for compatibility with recent compiler |
| 28d8bc9 | 2021-01-27 | graphics: fixed color range for modulation functions |
| 1382508 | 2021-01-16 | cluster: build_element accepts symbol or number |
| 53508b7 | 2021-01-06 | graphics: swarm plot |
| 4a24163 | 2021-01-05 | graphics: genetic chart |
| 99e9782 | 2020-12-23 | periodic table: use common binding energies in condensed matter XPS |
| fdfcf90 | 2020-12-23 | periodic table: reformat bindingenergy.json, add more import/export functions |
| 13cf90f | 2020-12-21 | hbnni: parameters for xpd demo with two domains |
| 680edb4 | 2020-12-21 | documentation: update documentation of optimizers |
| d909469 | 2020-12-18 | doc: update top components diagram (pmsco module is entry point) |
| 574993e | 2020-12-09 | spectrum: add plot cross section function |
- 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)
==========================
| Hash | Date | Description |
| ---- | ---- | ----------- |
| 4bb2331 | 2020-07-30 | demo project for arbitrary molecule (cluster file) |
| f984f64 | 2020-09-03 | bugfix: DATA CORRUPTION in phagen translator (emitter mix-up) |
| 11fb849 | 2020-09-02 | bugfix: load native cluster file: wrong column order |
| d071c97 | 2020-09-01 | bugfix: initial-state command line option not respected |
| 9705eed | 2020-07-28 | photoionization cross sections and spectrum simulator |
| 98312f0 | 2020-06-12 | database: use local lock objects |
| c8fb974 | 2020-04-30 | database: create view on results and models |
| 2cfebcb | 2020-05-14 | REFACTORING: Domain -> ModelSpace, Params -> CalculatorParams |
| d5516ae | 2020-05-14 | REFACTORING: symmetry -> domain |
| b2dd21b | 2020-05-13 | possible conda/mpi4py conflict - changed installation procedure |
| cf5c7fd | 2020-05-12 | cluster: new calc_scattering_angles function |
| 20df82d | 2020-05-07 | include a periodic table of binding energies of the elements |
| 5d560bf | 2020-04-24 | clean up files in the main loop and in the end |
| 6e0ade5 | 2020-04-24 | bugfix: database ingestion overwrites results from previous jobs |
| 263b220 | 2020-04-24 | time out at least 10 minutes before the hard time limit given on the command line |
| 4ec526d | 2020-04-09 | cluster: new get_center function |
| fcdef4f | 2020-04-09 | bugfix: type error in grid optimizer |
| a4d1cf7 | 2020-03-05 | bugfix: file extension in phagen/makefile |
| 9461e46 | 2019-09-11 | dispatch: new algo to distribute processing slots to task levels |
| 30851ea | 2020-03-04 | bugfix: load single-line data files correctly! |
| 71fe0c6 | 2019-10-04 | cluster generator for zincblende crystal |
| 23965e3 | 2020-02-26 | phagen translator: fix phase convention (MAJOR), fix single-energy |
| cf1814f | 2019-09-11 | dispatch: give more priority to mid-level tasks in single mode |
| 58c778d | 2019-09-05 | improve performance of cluster add_bulk, add_layer and rotate |
| 20ef1af | 2019-09-05 | unit test for Cluster.translate, bugfix in translate and relax |
| 0b80850 | 2019-07-17 | fix compatibility with numpy >= 1.14, require numpy >= 1.13 |
| 1d0a542 | 2019-07-16 | database: introduce job-tags |
| 8461d81 | 2019-07-05 | qpmsco: delete code after execution |
- 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