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From: Dominik K. <dom...@gm...> - 2020-12-09 15:27:38
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xrayutilities-1.7.0 is available.
This version is compatible with Python >3.6.
Version 1.7.0 contains several fixes and as usual every user is advised
to upgrade. In order to obtain the new version go to sourceforge [1] or
use PyPI [2]. Windows and MacOS wheel packages are found on PyPI for
64-bit Python in versions 3.6, 3.7, 3.8, and 3.9. There is also a
conda-forge package [3] which should make installing for Conda users
more straightforward. If you encounter problems please report them on
github or on the mailinglist.
Noteworthy changes are:
Dropped runtime dependency on setuptools, which results in significantly
faster import times.
Runtime dependencies are now:
* numpy>=1.9.2
* scipy>=0.11.0
* h5py
Recommended packages include
* matplotlib>=3.1.0
* lmfit>=1.0.1
X-ray reflectivity simulations can now be performed with Gaussian beam
shape of the primary beam. This is configurable via the 'beamshape'
parameter to xrayutilities.simpack.SpecularReflectivityModel.
Plotting of powder diffraction data can now indicate the line position
for the various components of a powder model. see
examples/xrayutilities_experiment_Powder_example_Iron.py for details.
Most work, however, went into new methods for material definition and
extraction of useful information from materials. The definition is now
more flexible. So far you had to specify the Wyckoff position labels for
every atom:
InP = xu.materials.Crystal("InP", xu.materials.SGLattice(216, 5.8687, atoms=[In, P],pos=['4a', '4c']),
Now you can also give just the position of one atom and the code will
determine this automatically:
InP = xu.materials.Crystal("InP", xu.materials.SGLattice(216, 5.8687, atoms=["In", "P"], pos=[(0,0,0), (1/4, 1/4, 1/4)]))
I do, however, recommend you to check the resulting Crystal object (use
print(InP)) to check that you obtained what you wanted! You can also use
the upgraded Crystal.show_unitcell() method to visualize the unit cell.
If you have mayavi installed I recommend to set the optional parameter
mode='mayavi' to get an accurate 3D visualization.
Crystal or more precisely speaking their associated SGLattice objects
now know more about themself: There are new get_allowed_hkl,
hkl_allowed, equivalent_hkls, isequivalent, iscentrosymmetric, findsym,
symops methods of SGLattice. See their docstrings for details [4]
You can now also transform a unit cell with a transformation matrix. See
[5] for details.
A more complete set of changes can be found in the CHANGES.txt file [6]
and the git log.
The test code coverage is now 76% [7]
[1] https://sourceforge.net/projects/xrayutilities
[2] https://pypi.python.org/pypi/xrayutilities
[3] https://github.com/conda-forge/xrayutilities-feedstock
[4] https://xrayutilities.sourceforge.io/xrayutilities.materials.html?highlight=sglattice#xrayutilities.materials.spacegrouplattice.SGLattice
[5] https://xrayutilities.sourceforge.io/examples.html#transformation-of-sglattice
[6] https://github.com/dkriegner/xrayutilities/blob/master/CHANGES.txt
[7] https://dev.azure.com/dominikkriegner/xrayutilities/_build/results?buildId=60&view=results
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