genx3 3.2.1

Support

Tutorials can be found at: http://genx.sourceforge.net/doc/ Examples can be found in the Menu Help->Examples. If you need more support send an e-mail to artur.glavic@psi.ch.

References

If you use the program please give reference to the following publication: M. Bjorck and G. Andersson J. Appl. Cryst. 40, 1174 (2007).

Changes 3.2.1

• Fix error in new Numba functions that calculate the resolution vector (ORSO validation failed)

Changes 3.2.0

• Add simple API for use in python scripts and Jupyter notebooks. Can read, write, modify and fit models

• Add some examples of Jupyter notebooks to show usage of API

• Integration of GenX models into bumps library (see https://bumps.readthedocs.io/en/latest/index.html )

• Dialog for statistical error analysis with bumps MCMC to evaluate cross-correlations of parameters

• New export function (alpha) for ORSO text format with detailed header containing analysis information

• Improvements to script editor behavior concerning indentation

• Reflectivity plugin now re-analyses a manually changed script after it has been run once

• SimpleReflectivity now shows an error summary dialog when errorbars are calculated

• New ‘auto’ data loader that chooses the method by file type, supports AMOR, SNS MR, default and resolution loaders

• Improvements in reflectivity model performance, possibility to use CUDA with multiprocessing

• Improvements in plot performance for data and SLD graphs

• Some refactoring of code started

• Fix SimpleLayer plugin to allow multiple materials with same chemical formula

• Fix some bugs where plot updates could crash the GUI or freeze the SLD graph

Changes 3.1.4

• Fix bug in mag_ref (issue #178)

• Update GenX documentation website

Changes 3.1.3

• Fix some GUI crashes on wxPython >=4.1

• Fix GUI issue/crash when auto update SLD is active (issue #177)

• Fix about dialog

• Use new DPI scaling function for better cross-platfrom high DPI handling, if available (wxPython >=4.1)

Changes 3.1.2

• Small fix of build system and contact email.

Changes 3.1.1

• Update build system to be compatible with PyPI, thanks to Leon Lohse

• Include vtk module in windows distribution for SXRD plugin

Changes 3.1.0

• Implement numba JIT compiler for significant x-ray and neutron reflectivity calculation performance gain

• Implement GPU accelerated version with CUDA (NVidia graphics cards, menu option to activate)

• SpinAsymmetry plugin to plot the SA for data and model

• Exporter plugin for reflectivity models, up to now supports BornAgain python scripts

• Several bug fixes in various modules

Changes 3.0.8

• Fix some issues with newer wxPython versions (4.1.1)

• Fix an error in the unit for neutron SLD display (10^-6 AA^-1)

• Automatic build process on github

Changes 3.0.7

• Fix bug in spec_nx when trying to use spin-flip model

• Fix bug #160 in spin-flip that would not recognize a changed model correctly

• Add button to SimpleReflectivity for switching to Reflecivity plugin for more complex models

Changes 3.0.6

• Fix GUI bugs reported in tickets #172 and #173

Changes 3.0.5

• Fix some handling of fomulas and material in SimpleLayer and SimpleReflectivity plugin

Changes 3.0.4

• Fix bugs #171 and #169

Changes 3.0.3

• Fix bug in spin-flip model that failed simulation with an error

• Try to make SXRD work again

Changes 3.0.2

• Fix plotting error when loading new dataset with different shape

• Fix sample parameter dialog not evaluating input type correctly in spec_adaptive model (#167)

Changes 3.0.1

• Fix issue with model table when creating new model in SimpleReflectivity

• Fix unicode error in sns_mr data loader

• Handle footpring and tth offset parameter correctly when ToF neutron is selected

• Update windows installer to run with user privileges

• Fix evaluation of extra data columns like “res”

Changes 3.0.0

• Convert to python 3

• Convert to wxPython 4 (Phoenix)

• Add new SimpleReflectivity plugin for simple structures and beginner users

• Updated icons with dpi awareness

• New optional wide screen optimized GUI that allows to see Data and SLD side-by-side

• Improved SimpleLayer materials database with query to Materials Project and Open Crystallography databases

• Fix windows binary to work with Windows 10 without compatibility mode

• Improved plot layout that uses full space, provides correct axes labes and can be copied with white background

Changes 2.4.9

• Fixed bug in SimpleLayer plugin - could not load cif files under OSX.

Changes 2.4.8

• Fixed bug that delete and backspace did not work in the parameter grid under Windows.

• Fixed so that data can be loaded with the resolution data loader.

• Fixed bug in the SimpleLayer plugin.

• Small bug fixes in parameter and data model classes

Changes 2.4.7

• Fixed bug, parallel fitting with mag_refl stopped in “going into optimisation”.

• Fixed bug with adding data sets into a new reflectivity plugin model.

• Fixed wrong spin state calculations in soft_nx

Changes 2.4.6

• Fixed bug that the SLD for neutrons were scaled with wl**2/2/pi.

Changes in 2.4.5

• Fixed bug that the SLD for neutrons were scaled with wl**2/2/pi.

• Problem with the precision in some neutron calculations solved.

• Numbers in the grid can be given in scientific/exponential notation, for example 1e5.

• Problems with fractional numbers using “.” on systems with defualt deciaml seprator as “,” solved.

• Scan FOM not always functioning with blank rows in the grid solved.

Changes in 2.4.2

• Minor bug fixes in the gui

• Fixed that the models ignored negative b’s (spec_nx and mag_refl)

Changes 2.4.0

• Added sliders and spin controls to change the parameter values, updated dynamically.

• A new reflectivity aimed to soft matter called soft_nx.

• Added the possibility to have a logarithmic x scale.

• Data points causing nan and inf in the FOM can be ignored (see the Options dialog).

• A resolution type for constant dq/q have been added to spec_nx and soft_nx.

• Simulation data sets can be created through a wizard.

• Added data loader for SNS BL4A (programmer: Artur Glavic)

• Added plugin to more easily define layers (programmer: Artur Glavic)

• Various bug fixes.

Changes 2.3.6

• Fixed bug regarding the definition of instruments (not working) in the Reflectivity plugin.

• Fixed bug that caused an error when trying to fit the number of repetitions.

• Fixed bug regardgin q=0 simualtions - the models now throws an error for q = 0.

• Fixed bug in the buffering of spin flip calculations (caused an error when trying to simulate data sets with differing number of x-values).

• Fixed not working choice boxes in the Calculation dialog.

• Added an data loader for four column data which also includes the resolution.

• Included so that ‘du’ works in spec_nx for calculating spin flip and the same thing in mag_refl.

Changes 2.3.5

• Fixed bug that GenX does not start after installation on Windows machine.

• Fixed bug so that command line execution works better on frozen versions.

• Fixed bugs regarding the c extensions in the frozen version.

Changes 2.3.0

• Changed the x-ray scattering length data tables to use the ffast nist, which is more accurate at low energies, database: http://www.nist.gov/pml/data/ffast/index.cfm

• Refurbished the table of fitting parameters with new functionality and a new toolbar.

• The reflectivity plugin has been improved: - Which parameter to fit can be set in the sample definition dialogs. - The Sample tab shows the current value of the fitted parameters and also indicates which are fitted.

• Command line fitting has been added. Possible to run fit without the GUI.

• A new file format based on hdf5 has been implemented (more platform independent).

• MPI support has been added, thanks to Canrong Qiu (University of Alaska).

• The model mag_refl can now: - Simulate energy scans. - Simulate “normal” x-ray reflectivity. - Simulate scans with polarisation analysis. - Use negative values of mag.

• spec_nx and mag_refl can now simulate the asymmetry signal in neutron reflectivity.

• Refactoring of the Reflectivity base models.

• Numerous reported bugs fixed. (See http://sourceforge.net/p/genx/code/commit_browser for detailed changes).