xrayutilities 1.5.3

This is a bug-fix release. Several bugs in particular in file parsers and simulation models were fixed.

Most notable is a change in PowderModel were a memory leak from insufficient cleanup of the multiprocessing code should be fixed now.

Several improvements in the CIF and Spec file parsers were incorporated. Thanks for reporting and corresponding pull requests!

(As a note to the future myself: The test coverage of this release is at 70%.)

A more complete set of changes can be found in the CHANGES.txt file [1].
As usual every user is advised to upgrade. In order to obtain the new version go to sourceforge [2] or use PyPI [3]. Windows binaries and wheel packages are found on PyPI for 32 and 64-bit Python in versions 2.7 and 3.5, 3.6, and 3.7. There is now also a conda-forge package [4] which should make installing for Conda users more straightforward. The package should be updated within the next days (I hope).
If you encounter problems please report them on github or on the mailinglist.

[1] https://github.com/dkriegner/xrayutilities/blob/master/CHANGES.txt
[2] https://sourceforge.net/projects/xrayutilities
[3] https://pypi.python.org/pypi/xrayutilities
[4] https://github.com/conda-forge/xrayutilities-feedstock

xrayutlities 1.5.2

Several bugs were fixed and some changes were incorporated which might cause script changes upon update.

The most important changes are:

• fix bug in PowderDiffraction where the last Bragg peak before tt_cutoff was ignored, other fixes in PowderDiffraction for the case when enable_simulation=False

• change of SMaterial.density to a unit of kg/m3. If you use XRR fitting you will have to change the used parameters to an absolute density in kg/m3.

• addition of an arbitrary line cut function which allows to extract a line cut in an arbitrary direction from 2 and 3D data sets.

• bug fixes in the spec parser enabling more flexible handling of empty scans and NaN/inf values

• the function geth5_map was removed. users should use geth5_scan instead

A more complete set of changes can be found in the CHANGES.txt file [1].
As usual every user is advised to upgrade. In order to obtain the new version go to sourceforge [2] or use PyPI [3]. Windows binaries and wheel packages are found on PyPI for 32 and 64-bit Python in versions 2.7 and 3.5, 3.6, and 3.7. If you encounter problems please report them on github or on the mailinglist.

[1] https://github.com/dkriegner/xrayutilities/blob/master/CHANGES.txt
[2] https://sourceforge.net/projects/xrayutilities
[3] https://pypi.python.org/pypi/xrayutilities

xrayutilities-1.5.1

Noteworthy changes in this release:

*) CIF exporter for Crystalline materials
Structures can now be exported to a CIF file:
import xrayutilities as xu
xu.materials.Si.toCIF('filename.cif')
also see [1]

*) new FourC experiment class with consistent Q2Ang and Ang2Q functions

*) rewrite of the line cut functions which now work faster and are more versatile. These functions are intended to extract line cuts/scans along Qx, Qy, Qz, omega, 2theta, radial directions from 2D and 3D reciprocal space maps. Integration for line cuts can be performed along various directions. See [2] for details.

*) simple unit cell visualization: since from the feedback I received I see that several people make mistakes in the material definitions I added a quick and dirty plot function to visualize the unit cell and allow for a visual check of the definition. see the documentation for details [3].

A more complete set of changes can be found in the CHANGES.txt file [4].
As usual every user is advised to upgrade. In order to obtain the new version go to sourceforge [5] or use PyPI [6]. Windows binaries and wheel packages are found on PyPI for 32 and 64-bit Python in versions 2.7 and 3.5, 3.6, and 3.7. If you encounter problems please report them on github or on the mailinglist.

[1] https://xrayutilities.sourceforge.io/xrayutilities.materials.html?highlight=tocif#xrayutilities.materials.material.Crystal.toCIF
[2] https://xrayutilities.sourceforge.io/examples.html#line-cuts-from-reciprocal-space-maps
[3] https://xrayutilities.sourceforge.io/examples.html#using-the-material-class
[4] https://github.com/dkriegner/xrayutilities/blob/master/CHANGES.txt
[5] https://sourceforge.net/projects/xrayutilities
[6] https://pypi.python.org/pypi/xrayutilities

xrayutilities-1.5.0

This release contains several bug-fixes and improvements detailed in the CHANGES.txt file.

Noteworthy are:

• Another significant improvement of the CIF-file parser which should
  now is able to parse also files which do not have the symmetry
  operations included. If you find a CIF file where this does not work
  please report it!

• Compatibility with numpy 1.14. If you use this numpy version you will
  have to update to this version, otherwise you will experience errors
  when using file parsers.

• New simulation code for diffuse X-ray reflectivity is now included in
  simpack.DiffuseReflectivityModel

• The U/UB matrix is now compatible with the notation used in SPEC and
  it should be possible to transfer the orientation obtained in the
  experiment to xrayutilities.

As usual every user is advised to upgrade. In order to obtain the new
version go to sourceforge [1] or use PyPI [2]. Windows binaries and
wheel packages are found on PyPI for 32 and 64-bit Python in versions
2.7 and 3.5 and 3.6.

[1] https://sourceforge.net/projects/xrayutilities
[2] https://pypi.python.org/pypi/xrayutilities

the Praha edition

v1.4.2

version 1.4.2; The Praha edition