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CHANGES.txt
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CHANGES.txt
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* improve testing of various unit cell settings in CIFFile
* fix bug in handling negative data in kill_spike, thanks to reihel for
reporting
* Panalytical XRDML: parse hkl from file if present
* CIF exporter and possibility to parse CIF files from string representations
* new reflectivity code based on transfer matrices (contributed by Numan
Laanait, nlaanait@gmail.com)
* unittest and code quality updates
* show_reciprocal_space_plane function to plot a cut in reciprocal space
together with the peak positionn of a given material
* new FourC experiment class, equivalent to HXRD, but using a four circle
goniometer for consistent Q2Ang and Ang2Q functions
* add spline coefficients to PowderModel fits
* allow single Layer object as argument in LayerModel
* rewrite of line cut functions, shorter code, faster execution, more
versatile
* avoid loops in Experiment.Q2Ang functions
* clean README and add new CONTRIBUTIONS instructions
v1.5.0, 2018-07-04
* improved docstring formating
* simulation code for diffuse X-ray reflectivity
* more flexibility in defining materials Wyckoff positions
* convenience function to calculate diffracted intensities of thin films to
compare various Bragg peaks (coplanar diffraction geoemetry)
* simplify WyckoffBase of Alloy, by avoiding double entries
* CIF parser now is able to fully parse files without symmetry operations
* CIF parser now distinguishes multiple "_data" entries
* improvement of the scanning XRD dataset parsers for ID01 (FastScan)
* PEP8 improvements
* speed optimization in EDF parser
* add getheader_element to SPECScan
* try to parse oxidation state of elements from a CIF file, and ignore '.' and
'?' values for Debye-Waller factors and occupation
* numpy 1.14 related fixes (mostly in file parsers)
* fix bugs in spacegroups whos Wyckoff position contains a multiplication
* make U/UB matrix compatible with the definition in SPEC
* remove deprecated Lattice/LatticeBase code
* update XRR example
v1.4.2, 2017-11-28 "The Praha edition"
* introduce convenience function HKL to convert q-vectors to HKL of materials
* update outdated information and fix typos in README
* introduce abstract classes where useful
* code cleanup (import statements)
* vastly improved CIF file support with recognition of correct space group and
Wyckoff position
* use AppVeyor.com for Windows testing and binary creation
* make wavelength handling in PowderDiffraction more flexible
* fix bug in SiGe alloy class
* python2 fix for EDFFile which could have failed as described in issue #41
* fix clear_bit utility function
* fix float/int conversion in line cut functions for newer numpy
v1.4.1, 2017-04-03
* new materials (Cr, tetragonal BaTiO3)
* fix bug in DarwinModel
* fix multiprocessing on MS Windows platforms
* fix BUG in tetragonal crystals (wrong symmetry was used!)
v1.4.0, 2017-02-09
* fix of negative HKL directions in RelaxationTriangle
* new SGLattice class which replaces Lattice and allows for easier material
definitions
* old Lattice class is still included but now deprecated and will be removed
in >1.5.0
* new PowderExperiment, PowderDiffraction and PowderModel classes for proper
simulation of powder patterns. Thanks to Marcus Mendenhall for his
contribution of a Fundamentals parameter approach powder profile
calculation.
* cache database results -> huge speedups in repeated calls with same
parameters
* new file parser for ILL numor files (station D23, maybe more general)
* add possibility to fix the pixel size when calibrating 2D detectors
* new normalized Lorentzian function (NormLorentz1d)
* add fully asymmetric Pseudovoigt (different width and eta)
* remove unphysical variation of structure factor in kinematical 2-beam model
* new dynamical multibeam simulations based on the Darwin theory of dynamical
diffraction
* include pip install guide into readme
* fix default wavelength selection in line cut functions.
v1.3.3, 2016-08-24
* fix packaging of the README.md file
v1.3.2, 2016-08-24
* call PowderIntensity from xu.Powder init routine
* fix problems in Crystal class when no lattice base is defined
* add parsing for simply chemical formulas in Amorphous definitions
* fix setup.py issue related to test installation
* fix bug in fuzzy gridders (first data point was not always treated correct!)
* added absorption_length method in all material classes
v1.3.1, 2016-05-19
* fix windows build due to lack of support of C99 in MSVC
v1.3.0, 2016-05-19
* change to setuptools for installation/package building
* major code cleanup (remove of duplicated code using Clone Digger)
http://clonedigger.sourceforge.net
* bug fixes in Alloy initialization
* documentation building now requires numpydoc
* central version number in VERSION file (also available in the package after
importing: import xrayutilities as xu; xu.__version__
* new examples using the new XRR and XRD simulation-code
* improve handling of SiGe and AlGaAs alloy: alloying on atomic level
* add relaxation parameter to PseudomoprhicMaterial to model partially relaxed
material
* fix fwhm_exp for very narrow peaks
* fitting of x-ray reflectivity using the lmfit package.
If you want to use this new feature you have to install lmfit
see https://pypi.python.org/pypi/lmfit/
* new subpackage simpack for diffraction and reflectivity simulations from
thin film samples. So far implemented are
- a basic kinematical diffraction model
- two dynamical diffraction models (simplified and general 2-beam theory)
- a model for specular reflectivity calculations using a Parrat-like
formalism
* fwhm_exp function was moved to math's subpackage! This was necessary in
order to avoid circular dependencies, but anyhow the function also
fits better there!
* improvements of peak_fit function
- better ability to handle linear background
- more stable fitting due to use of deriavitives (PseudoVoigt)
* minor improvement in peak_fit's plotting
v1.2.1, 2016-01-08
* Uiso parsing from CIF files for better structure factors
* support for parsing Rigaku RAS files (Smartlab Guidance)
* new getDetectorPos/Distance routines in QConversion
This can be used for all types of detectors to determine their position and
distance for data normalization purposes
* add FuzzyGridder3D class
* add FuzzyGridder2D class (see mailing-list for details)
* add possibility of Pseudo-Angle (basically arbitrary contraints) to Q2AngFit
* add Carbon(diamond), HOPG materials
* enhancement in FIO file parser
* much improved TIFF file parser
* IntensityNormalizer gained possibility to normalize CCD data
v1.2.0, 2015-08-03
* Radicon file support was removed (no test scripts available!)
* replace pytables by faster and more convenient h5py
* bug fixes/improvements in the file parsers (discovered by the unit tests!)
* new unittests for file parsers (spec, edf, xrdml, esg, nja, fio, cbf, tif)
* added different oxidation states of the chemical elements to the database
* huge speed improvements for the database access, especially when querying
multiple values at the same time
* add PseudoVoigtAsym option in xu.math.peakfit
* memory usage optimization in FastScanCCD
v1.1.2, 2015-04-22
* new webpage theme to allow for easier reading (esp. mobile devices)
* huge set of improvements for working with FastScans (ESRF ID01)
* keep_open option in EDFFile to speed up reading of multiple images
* new convenience function for parsing data from spec-files
* improve peak position finding in area-detector calibration
* added new material AlAs
v1.1.1, 2015-01-22
* new PseudoVoigt1dasym function implementing an asymmetric PseudoVoigt peak
* FuzzyGridder1D: improved 1D gridder using a range of value for each data
point
* fix memory leak in XRDMLFile by abandoning minidom
* edf-parser improvements: support for multiple images per file
* spec-parser improvements, keep file closed when not parsing it
* peak_fit: linear background feature
* peak_fit function: enhancement of automatic initial parameter determination
* improvements in the Material.environment function (occupancy awareness)
* reciprocal space conversion for goniometers with translation-axis in the
detector arms (point, linear, area detectors)
* reciprocal space conversion of energy scans for point, linear, area
detectors
* addition of serval test routines to improve the code quality
v1.1.0, 2014-10-09
* fix bug in Q2Ang with refrac = True (omega angle could have been reported
incorrect and added some geometry checks/warnings)
* more flexibility in sample position/orientation definition
* documentation updates
* small bug fixes in matplotlib import code
* c-header-code cleanup
* reformat c-code to conform to PEP7
* reformat python code to conform to PEP8
v1.1.0-beta, 2014-09-16
* new 1D Gridder working consistent with 2D and 3D
* add easy Powder Diffraction cif file parser
* addition of several test routines to improve the code quality
* new mathematical functions in math subpackage
* fixes for possible segfault in the Gridder classes
* considerable reduce size of elements.db file
* FastScan parser for spec-mesh scans and FastScan/kmap data from ESRF
(thanks to RG for help with testing and implementation ideas)
* code-cleanup
* minimal bug-fixes in io (xrdml)
* documentation updates
* add environment function to Materials: function calculates the atomic
neighbors around a given position in the unit cell
* documentation update regarding the Q2Ang and Q2AngFit functions
* fixed inconsistency bug in NonCOP and HXRD's Q2Ang function (thanks to FZ)
* SPEC-file parser improvements
* python3.X compatibilty in single code-base
v1.0.6, 2014-04-15
* new way of accessing spec-scans when parsing the spec file
new: spec scans can be directly accessed with there spec-scan-number
* sequential gridding: usage improvements
* sample displacement error consideration in qconversion (experimental)
* new Q2AngFit function able to fit the goniometer angles or a q-vector
* minor fixes in the CIF file parser
* add workaround for internal coordinate system definition in the experiment
class
* new getxrdml_scan function to read (multiple) XRDML-files
* fixes for the getxrdml_map function
* add packaging instructions for WIN64
v1.0.5, 2014-02-09
* Documentation updates
* minor compiler warning fixes and small bug fixes (line cut routines,
EDF file reading)
* more flexible shape of data arrays for Ang2Q function
* minor improvements of the spec-file parser
* added KeepData option to Gridders in 1,2,3 dimensions (sequential gridding)
* implement possibility to read gzipped, bzipped data files
(available for most data file readers)
v1.0.4, 2013-12-22 "the final Linz edition"
* bugfix in GID experimental class: qconv argument so far not used correctly!
* enhanced fitting routines
* spec files can now be parsed while gzipped
* CBF file parser for detector images
* compile fixes for Microsoft compilers
* compile fixes on Mac
* new predefined materials (NaCl, FeO, Fe3O4, Co3O4,...)
* some minor bug fixes
v1.0.3, 2013-10-25
* build_doc target for setup.py to help build docs (thanks to F. Picca)
* fix python setup.py --help
* add PseudoVoigt function in 1D
* add Lorentzian peak shape in addition to Gaussian in new function
multPeakFit
* some minor bug fixes
v1.0.2, 2013-09-17
* add documentation source to tarball
* generate info file from documentation
* make c extension work with python3, and in general make XU more python3
friendly
* fix bug in SiGe materials lattice_const_AB function
v1.0.1, 2013-09-14
* new way of parsing motor positions and counter values from EDF files
* some fixes and updates in the ID01 example
* added new predefined materials
* new Material method "distances" to calculate atomic distances in the unit
cell
* some minor bug-fixes
v1.0, 2013-07-22
* add new example with hotpixelkill variant
* fix unicode string errors on Windows
v0.99.2, 2013-07-18
* fix issue in python-c-extension on windows
* add new example
* add functions to fit multiple Gaussian to a spectrum
* add tests to released files
v0.99.1, 2013-07-03
* documentation updates
* function analysis.area_detector_calib2 renamed to area_detector_calib_hkl
* added function to remove spikes from 1d data arrays
v0.99, 2013-07-01 -- planned to be the initial release on PyPI