73 lines
2.9 KiB
Markdown
73 lines
2.9 KiB
Markdown
Release 4.2.0 (2026-01-01)
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==========================
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- Switch to Astral-UV package manager
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- CI lint, build, test workflow in gitea
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- Automated documentation workflow in gitea
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- Recommended Python version 3.12 (compatibility 3.10-3.13)
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- Multipole expansion
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- Table optimization mode
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- Integrate phagen scattering amplitude calculator
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- Select modulation and R-factor functions in runfile
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- Parametric holo scan generator
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- Namespace package installation, support for editable installation
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- Simplified command line
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- Meson build system
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- Differential cross section in periodic table
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- Configurable reports
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- Path resolution
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- Database interface for reports
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- Runfile based job scheduling
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Release 3.0.0 (2021-02-01)
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==========================
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- Compatibility with recent conda and singularity versions
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- Installation: include plantuml.jar
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- Documentation: replace doxypy by doxypypy
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- Redefine output_file property
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- Documentation of run file interface
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- Introduce runfile interface
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- Set legacy Fortran for compatibility with recent compiler
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- Graphics: fixed color range for modulation functions
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- Cluster: build_element accepts symbol or number
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- Graphics: swarm plot
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- Graphics: genetic chart
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- Periodic table: use common binding energies in condensed matter XPS
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- Periodic table: reformat bindingenergy.json, add more import/export functions
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- Spectrum: add plot cross section function
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Release 2.2.0 (2020-09-04)
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==========================
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- Demo project for arbitrary molecule (cluster file)
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- Bugfix: DATA CORRUPTION in phagen translator (emitter mix-up)
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- Bugfix: load native cluster file: wrong column order
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- Bugfix: initial-state command line option not respected
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- Photoionization cross sections and spectrum simulator
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- Database: use local lock objects
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- Database: create view on results and models
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- REFACTORING: Domain -> ModelSpace, Params -> CalculatorParams
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- REFACTORING: symmetry -> domain
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- Possible conda/mpi4py conflict - changed installation procedure
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- Cluster: new calc_scattering_angles function
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- Include a periodic table of binding energies of the elements
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- Clean up files in the main loop and in the end
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- Bugfix: database ingestion overwrites results from previous jobs
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- Time out at least 10 minutes before the hard time limit given on the command line
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- Cluster: new get_center function
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- Bugfix: type error in grid optimizer
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- Bugfix: file extension in phagen/makefile
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- Dispatch: new algo to distribute processing slots to task levels
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- Bugfix: load single-line data files correctly!
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- Cluster generator for zincblende crystal
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- Phagen translator: fix phase convention (MAJOR), fix single-energy
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- Dispatch: give more priority to mid-level tasks in single mode
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- Improve performance of cluster add_bulk, add_layer and rotate
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- Unit test for Cluster.translate, bugfix in translate and relax
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- Fix compatibility with numpy >= 1.14, require numpy >= 1.13
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- Database: introduce job-tags
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- qpmsco: delete code after execution
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