Commit Graph

18 Commits

Author SHA1 Message Date
Sylvain Tricot c2e1384a5c Add title to pyplot window
When using pyplot to plot the results, the window
name is based on the dataset title and the view
title.
2025-06-18 11:46:41 +02:00
Sylvain Tricot b15a5424d2 Minor changes.
Change the defaut size of a figure
Change the IRTL variable range
Change the values of parameters in phagen include files
Fix a small bug in phagen
2025-06-16 14:42:03 +02:00
Sylvain Tricot 8fe37b1509 Merge branch 'alter_devel' into devel 2025-02-27 16:33:09 +01:00
Sylvain Tricot a98fd58385 Add a new 'nogui' compilation target
Makefile has a new 'nogui' target to build msspec without
any graphical user interface. Exporting data to text files
and *.png images are still possible. Useful for installing
on headless machines or if the gui is too difficult to
install (due to WxPython).
2025-02-26 11:10:17 +01:00
Sylvain Tricot 4aec48b4f6 Provide a "nogui" target in the installation.
It is possible to install msspec without gui, which
reduces a lot the number of dependencies. It is still possible
to export the results as *.png or to view the cluster with
the ase gui.
2024-10-22 12:39:54 +02:00
Sylvain Tricot 583eb08924 Change the stereographic projection radius scale
Now the scale is linear (as it should be...)
2024-03-11 09:51:47 +01:00
Sylvain Tricot af72a764e5 Fix the stereographic projection issue.
The matplotlib function changed. A new keyword is needed
to make the plotting "pcolormesh" function works. This keyword is
"shading='gouraud'"
2023-12-01 10:19:22 +01:00
Sylvain Tricot 369e743197 Removed all f-strings.
By replacing f-strings by the standard ".format" call,
the package can be now compatible with python3.5
2021-09-27 17:49:48 +02:00
Sylvain Tricot a62f78f2a7 Fix use of deprecated MenuItem.GetText().
Replaced by MenuItem.GetItemLabelText()
2021-02-22 19:02:31 +01:00
Sylvain Tricot ebb450024b Update msspec against its dependencies.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
MsSpec is now compatible with latest version of WX, of numpy,
scipy, matplotlib...
2021-02-19 08:22:47 +01:00
Sylvain Tricot 1bd1c0a9ce Small modification in the GUI.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
The automatic resizing is not working very well in WXPython along with
matplotlib with the WxAgg backend. It is an attempt to improve this but
does not change anything unfortunately. This is a problem of WX + mpl.
2020-11-09 14:24:08 +01:00
Sylvain Tricot cd3fb05932 Add R-Factor support.
The Curve comparison is possible through R-Factor analysis.
Further comparison like shape analysis, similarity index... will
be included later.

Data export is now possible through the gui menu or as a method of
the Data object.
2020-07-22 18:32:15 +02:00
Sylvain Tricot 8ebfd624e1 Add support for SPRKKR potential.
This is a first version for this option. Some work has still to be
done...
2020-04-10 17:36:25 +02:00
Sylvain Tricot 4702d0cb0c Simplify code building and package creation. 2020-03-31 18:28:08 +02:00
Sylvain Tricot 5a817ab97d Add shared object for PED by Matrix inversion.
The PED spectroscopy by the matrix inversion algorithm is now
included.

This commit also includes:
 * some changes in default values in parameters.py for eigval_ipwm, eigval_method
   in SpecParameters and phi in SourceParameters
 * a modification in the cluster viewer: the mouse wheel allows to change the
   transparency and see the emitter
 * in utils.py, the hemispherical_cluster function has a new keyword that allows
   to create cylindrical clusters
2020-02-21 15:18:53 +01:00
Sylvain Tricot cedbfd823e Fix bugs for energy scan in EIG spectroscopy.
It was impossible to perform an energy scan in EIG spectroscopy.
The calculator and calcio modules were corrected.
We can now compute the spectral radius vs energy with and without
renormalization for EIG spectroscopy mode
The G_n, Sigma_n, Z_n and Lowdin K^2 methods are supported for
the inversion algorithm.

This commit fixes also several issues in the GUI and in the
hemispherical_cluster function
2019-12-12 16:45:12 +01:00
Sylvain Tricot 4807474889 Work on continuous integration
* Started port of the previous CI.bash
* Also fix bug in spec.f (stdout was closed so nothing appeared on screen
  at the second call to libspec)
* Work on test suite
  - utils to create clusters are tested
  - PED calculator for polar and azimutal scans are tested
2019-11-20 18:14:00 +01:00
Sylvain Tricot eee2516a02 Add new file hierarchy 2019-11-15 11:16:06 +01:00