Xrayutilities

Latest version: v1.7.7

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1.7.7

* enable creation of Python 3.12 packages
* enable correct parsing of Sardana MCA data in spec files (by dschick)
* fix for using lmfit-1.3.0

1.7.6

* fix parsing error due to missing header entry in Rigaku ras file
* allow naming of simulation materials (Powder, Layer)
* example script for fitting diffraction data of an epitaxial multilayer (by VeryBitter)
* update AlAs lattice parameters from APL 66, 682 (1995) (by VeryBitter)
* enable building Python 3.11 wheels

1.7.5

* Added AlSb to predefined_materials.py (164) (by andrews-tuwien)
* allow parsing of SPEC files/scans with missing data entry
* implement the calculation of the anisotropic Poission ratio of materials
(139). Related to that a method in the DarwinModel was renamed and declared
internal.
* extend continuous integration tests by adding doctests
* directly depend on the lmfit package for implementation of our fitting
models.
* more possibilities to specify filename lists in getras_scan, getSeifert_map,
and getxrdml_scan
* allow bytes-stream instead of filename in XRDML
* enable setting free lattice parameters from the Crystal instance
* minor code improvements, forcing flake8 to pass upon merging a PR 149
* fix typo in Poisson ratio of GaInAs Darwin model (introduced in 1.7.4)
* make C-code respect the VERBOSITY. C-Code should now be silent with
VERBOSITY<INFO_ALL. Otherwise lots of info is printed. 145
* remove set_bit/clear_bit functions in favor of using enum.IntFlag
* use plain pytest in the CI integration (no code change in the package)
* remove build_doc target for setup.py, use sphinx (see builddocs pipeline)

1.7.4

* fix data type casting of cch1,2 in QConversion.init_area -> these can now be floating point values (141 by trdd)
* fix docstring for March-Dollase texture model in xu.simpack.Powder. The
parameter preferred_orientation_factor was described wrong. Platy crystals
need a factor < 1! see W. A. Dollase, J. Appl. Cryst. (1986). 19, 267-272
* fix Poisson ratio of GaInAs Darwin model (thanks to Danny Chrastina for
reporting)
* Additional convenience functions for elasticity tensor symmetries for
Monoclinic and Trigonal symmetry (138 by f-iniv)
* GetStrain and GetStress functions for xu.material.Material (138 by f-iniv)
* enable correct parsing of Seifert RSM map measurements
* matplotlib format bugfix in psd_chdeg
* improvements for kappa goniometers
* remove use of deprecated scipy namespace

1.7.3

* enable building Python 3.10 wheels
* fix missing files in source package on PyPI
* make builddocs pipeline more robust

1.7.2

* fix returned fitting error in area_detector_calib* (issue 126)
* remove dependency on soon deprecated distutils
* fix regression bug with matplotlib 3.5
* update copyright notices from git commit history
* fix code error found by linting (flake8)
* CIF atom type normalization of oxidation state (issue 122)
* improve documentation of PowerModel multiprocessing code (issue 121)
* fix numpy-1.20 deprecation warnings
* bugfix in kinematical diffraction model.
* add visualization of individual layer densities (issue 107)
* new coplanar_alphaf helper function

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