pmsco-public/CHANGES.md

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