Release notes

Version 2.1.0 – 2019-12-03

Added

  • New mode sas for processing Small Angle Scattering data and for using custom scattering factors.

  • qmax-pushes-qmin coupling of sliders in the tuneconfig tool.

  • New program pdfgets3 and IPython magic %pdfgets3.

Changed

  • Software distribution format to a universal Python wheel.

  • tuneconfig dialog to access full Q-range with all qmin, qmax, and qmaxinst sliders. Increased range for the rpoly slider.

Deprecated

  • Software distribution in setuptools egg package.

Removed

Fixed

  • Support backslash in the --find option path argument on Windows. Both forward and back slashes are allowed on Windows, but other platforms must use forward slash.

  • Recipe for platform-dependent Anaconda package.

  • Bogus test failure when installed in symlinked directory.

Version 2.0.0 – 2018-11-02

Added

  • New mode neutron for processing constant-wavelength neutron scattering data.

  • Correction for an offset of diffractometer zero angle.

  • Configuration parameter twothetazero and command-line option --twothetazero for position of the actual zero angle in diffractometer degrees.

  • New program pdfgetn3 and IPython magic %pdfgetn3.

  • Separate configuration file pdfgetn3.cfg for the pdfgetn3 program.

  • New sub-package diffpy.pdfgetx.apps for entry points to all programs.

  • Table of electron scattering factors from E. J. Kirkland, Advanced Computing in Electron Microscopy.

  • The + operator for additive pattern groups when matching input files with pdfgetx3 --find.

  • An optional slash-containing entry, e.g., dir/, to set the search path for pdfgetx3 --find. Each pattern group may have one path entry which affects the current and subsequent pattern groups. Pattern groups that have only the path entry reuse the previous file patterns, for example, dir1/ .dat$ + dir2/ + dir3/.

  • The dotfiles flag argument to functs.findfiles to also find dot-starting files without an explicit pattern.

  • Support for Python 3.7.

  • Tutorial examples for constant-wavelength neutron diffraction data.

Changed

  • Initialization arguments of PDFConfig to set initial configuration values.

  • path argument of functs.findfiles to give one search path instead of a list of paths.

  • pdfgetx3 --find to search only the current directory and stop searching in --datapath.

  • Improved PDF accuracy by removing repeated Q-grid interpolation.

  • Handling of dot files by pdfgetx3 --find and the functs.findfiles function. The dotfiles are by default ignored unless explicitly selected by a "^." pattern.

  • Return type of functs.findfiles from IPython SList to a simple list.

  • Rename camel case interactive functions to lowercase, i.e., to loaddata, processfiles, clearsession.

  • Use config.datapath lookup in processfiles(filename).

Deprecated

  • Function cromermann.felectronatq for electron scattering factors calculation using Mott-Bethe approximate formula.

  • IPython extension module diffpy.pdfgetx.ipy_pdfgetx3. Use diffpy.pdfgetx.ipy_magics instead.

  • Camel case functions loadData, processFiles, clearSession.

Removed

  • Support for Python 2.6.

  • Processing of environment variable PDFGETX3PATH.

  • Support for IPython 0.x.

  • Obsolete variable __gitsha__ from the version module.

  • Processing of command line options in PDFConfig class.

  • Implicit loading of configuration files in PDFConfig instantiation.

Fixed

  • Import of all objects from matplotlib.pyplot into an interactive session started by plotdata.

  • Inaccurate G interpolation when rstep is comparable to pi / qmax.

  • Lone anchor patterns ^, $ to match everything.

Version 1.2 – 2018-01-12

Added

  • Support for Python 3.4, 3.5, 3.6 in addition to Python 2.6 and 2.7.

  • Support for IPython 5.0 with preserved compatibility with IPython 0.10 and later.

  • Support for matplotlib 2.0.

  • New option --log=LOG for the plotdata program to set logarithmic scale for either of x or y axis. The plotdata() function learnt a new log argument with the same purpose.

  • New argument ax for the plotdata() function that select a specific matplotlib axis for plotting.

  • Support for Unicode filenames and values in the config interactive variable.

  • Processing of parentheses and fractional stoichiometries in chemical formulas as in Pb (Ti Zr)1/2 O3.

  • Explanatory error message when PDFgetX3 was installed for unsupported Python.

Changed

  • The egg package file was enhanced to support all Python versions. The software is now distributed in a single egg rather than multiple eggs per each Python version.

  • PDFgetX3 option --force to take a boolean argument (yes, no, true, etc.) or once. The configuration parameter force can be likewise set to a bool or to a string "once". This enables a safer one-time overwrite of existing output files.

  • Plot labels to use a proper Unicode “Å” (Ångström) symbols. The “Å” symbol is also used within units in output files.

  • The usecols argument of the loadData() function to also accept scalars, open-end slice objects and string-denoted slices such as "1:3" or "1:".

  • The plotdata program and plotdata() function to accept open-end slices for the y-columns selection.

  • The IPython magic function %pdfgetx3 to set the _exit_code variable as do generic shell commands run from IPython.

  • Inline documentation to use NumPy-style Napoleon format, which is human readable and can be included in the manual.

  • Release scripts to build software package bundles and documentation in binary-reproducible way.

Deprecated

  • Compatibility with Python 2.6.

  • Support for IPython 0.x.

  • Variable __gitsha__ in the version module which was renamed to __git_commit__.

Removed

  • The hold argument of the plotdata() function, because it was deprecated in matplotlib.

  • Support for multiple x-columns in plotdata program and plotdata() function.

  • Import of all objects from numpy module into the interactive session. NumPy is available under the np name instead.

Fixed

  • Avoid duplicate “.gr.gr” extension when pdfgetx3 is run with option --output=f.gr.

  • Crash on loading custom configuration section from a local file, when that section is missing in global configuration.

  • Missing checkbox in the tuneconfig dialog caused by matplotlib bug.