| Dans_Diffraction (version 3.1.0, 20/07/23) | index c:\users\grp66007\onedrive - diamond light source ltd\pythonprojects\dans_diffraction\dans_diffraction\__init__.py |
Dans_Diffraction
Python package for loading crystal structures from cif files and calculating diffraction information.
Installation:
$ python -m pip install Dans-Diffraction
or
$ git clone https://github.com/DanPorter/Dans_Diffraction.git
or
$ python -m pip install git+https://github.com/DanPorter/Dans_Diffraction.git
Requirements:
Python 2.7+/3+ with packages: Numpy, Matplotlib, Tkinter
BuiltIn packages used: sys, os, re, glob, warnings, json, itertools
Usage:
***In Python/ script***
import Dans_Diffraction as dif
f = '/location/of/file.cif'
xtl = dif.Crystal(f)
Usage:
***From Terminal***
$ cd /location/of/file
$ ipython -i -m -matplotlib tk Dans_Diffraction
GitHub Repo: https://github.com/DanPorter/Dans_Diffraction
Citation DOI: https://doi.org/10.5281/zenodo.8106031
By Dan Porter, PhD
Diamond
2017
Version 3.1.0
Last updated: 11/07/23
Version History:
02/03/18 1.0 Version History started.
30/05/18 1.1 Fdmnes added
08/06/18 1.2 Python3 now fully supported
23/02/19 1.3 Graphical user intrface and magnetic x-ray scattering now implemented
13/07/19 1.4 FDMNES GUI functionality added
13/12/19 1.5 Multiple Scattering added, tkGUI refactored, Startgui changed to start_gui
20/02/20 1.6 Tensor Scattering added
31/03/20 1.7 Refactored multicrystal methods, other minor changes, improved powder diffraction
19/04/20 1.7.1 Added write_cif + spacegroup file + functions
02/05/20 1.8 Updated readcif, added heavy atom properties, added magnetic spacegroups
12/05/20 1.8.1 Updated readcif, added atomic_scattering_factors and classes_orbitals
26/05/20 1.8.2 Updated copyright, removed tensor scattering. Updated magnetic spacegroups
09/06/20 1.9 Chaneged magnetic symmetry calculation, now correctly generates mag symmetry from operations
10/06/20 1.9.1 Added time symmetry to Symmetry class
16/06/20 1.9.2 Made change in simpulate_powder to remove linspace error
29/06/20 1.9.3 Removed import of scipy.convolve2d due to import errrors, new method slower but more accurate
02/09/20 1.9.4 Added string methods to Crystal classes
26/11/20 1.9.5 Various improvements and corrections
04/01/21 1.9.6 Added Scattering.structure_factor function
26/01/21 1.9.7 Added xray dispersion correction functions, plus x-ray interactions calculations
15/02/21 1.9.8 Added plotting options for out-of-plane recirprocal lattice lines
10/06/21 1.9.9 Corrected error in calculation of DebyeWaller factor (APDs), added x-ray factors by Waasmaier and Kirfel
09/07/21 1.9.9 Added new scattering factors to scattering factor settings
20/08/21 2.0.0 Added functions_scattering module with updated, more consistent scattering formula
27/09/21 2.1.0 Added classes_orientation and diffractometer orientation functions
15/11/21 2.1.1 Updated Plot.plot_crystal, added additional orientation functions
07/02/22 2.1.2 Corrected error in classes_scattering.powder() of wrong tth values. Thanks Mirko!
14/03/22 2.2.0 Scatter.powder() updated for new inputs and outputs for pVoight and custom peak shapes. Thanks yevgenyr!
23/07/22 2.2.1 Fixed error in MultiCrystal.Scatter
06/01/23 2.2.2 Removed redundent references to np.float
14/01/23 2.2.3 Corrected background error in xtl.Scatter.powder
08/05/23 2.3.0 Merged pull request for non-integer hkl option on SF and electron form factors. Thanks Prestipino!
25/06/23 3.0.0 Added new GUI elements including new Scattering UI and diffractomter simulator, plus other updates
11/07/23 3.0.1 Some fixes for plotting and additions to diffractometer orientation. Thanks asteppke!
20/07/23 3.1.0 Refactored FDMNES wrapper with new methods and new defaults. Thanks YvesJoly!
Acknoledgements:
2018 Thanks to Hepesu for help with Python3 support and ideas about breaking up calculations
Dec 2019 Thanks to Gareth Nisbet for allowing me to inlude his multiple scattering siumulation
April 2020 Thanks to ChunHai Wang for helpful suggestions in readcif!
May 2020 Thanks to AndreEbel for helpful suggestions on citations
Dec 2020 Thanks to Chris Drozdowski for suggestions about reflection families
Jan 2021 Thanks to aslarsen for suggestions about outputting the structure factor
April 2021 Thanks to Trygve Ræder for suggestions about x-ray scattering factors
Feb 2022 Thanks to Mirko for pointing out the error in two-theta values in Scatter.powder
March 2022 Thanks to yevgenyr for suggesting new peak profiles in Scatter.powder
Jan 2023 Thanks to Anuradha Vibhakar for pointing out the error in f0 + if'-if''
Jan 2023 Thanks to Andreas Rosnes for testing the installation in jupyterlab
May 2023 Thanks to Carmelo Prestipino for adding electron scattering factors
June 2023 Thanks to Sergio I. Rincon for pointing out the rounding error in Scatter.powder
July 2023 Thanks to asteppke for suggested update to Arrow3D for matplotlib V>3.4
July 2023 Thanks to Yves Joly for helpful suggestions on FDMNES wrapper
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Copyright 2023 Diamond Light Source Ltd.
Licensed under the Apache License, Version 2.0 (the "License");
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
Unless required by applicable law or agreed to in writing, software
distributed under the License is distributed on an "AS IS" BASIS,
WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
See the License for the specific language governing permissions and
limitations under the License.
Files in this package covered by this licence:
classes_crystal.py
classes_scattering.py
classes_plotting.py
classes_properties.py
classes_multicrystal.py
classes_orbitals.py
functions_general.py
functions_plotting.py
functions_crystallography.py
tkgui/*.py
Other files are either covered by their own licence or not licenced for other use.
Dr Daniel G Porter, dan.porter@diamond.ac.uk
www.diamond.ac.uk
Diamond Light Source, Chilton, Didcot, Oxon, OX11 0DE, U.K.
| Functions | ||
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| Data | ||
| structure_list = <Dans_Diffraction.classes_structures.Structures object> | ||