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Changelog

All notable changes to CalcOPP will be documented in this file; its format is based on Keep a Changelog. This project adheres to Semantic Versioning.

Unreleased

Added

  • calcopp-gui: Default extensions for SaveAs dialogs.

Changed

  • calcopp-gui: Use PySimpleGUI's new Clipboard API to copy to clipboard.
  • calcopp-gui: Reformatted font definitions.
  • calcopp-gui: Substituted output element (more capabilities and read-only).
  • calcopp-gui: Slightly rephrased the manual.
  • calcopp-gui: Made the manual text more visually appealing.

Fixed

  • calcopp-gui: Wrong description in the “Caveat” section of the manual for scatterer density.

2.0.5 - 2021-03-24

Added

  • calcopp-gui: Possibility to copy error messages to clipboard and automatically put them into an e-mail message.
  • calcopp-gui: Padding of GUI elements for a cleaner look.
  • calcopp-gui: Links in About … window.
  • calcopp-gui: Handler for opening external files under macOS and exception for unknown operating systems.

Changed

  • Switched to Python version 3.9.
  • Bumped all version strings.
  • calcopp-gui: PySimpleGUI calls now in more concise notation.
  • calcopp-gui: Using modal About … window instead of hiding main window.
  • calcopp-gui: Unified error popups.
  • calcopp-gui: Call for popups PEP-8 compliant.
  • Docstrings in NumPy style including clean-up, correction, and unification.
  • Unified use of quotation marks with Python.
  • calcopp-gui: Use implicit booleans.
  • Use modern Python string formatting (f-strings and format method).
  • More specific shebang interpreter directives.
  • sd2opp: Cleaner way the grid writing routine is invoked (explicit arguments instead of unchecked dictionary).

2.0.4 - 2021-02-22

Added

  • build.cmd and build.sh: Check for existence before changing directories.
  • build.cmd: Workaround for MSYS linking bug with ASLR enabled.

Changed

  • Bumped all version and date strings.
  • calcopp-gui: Font definition to comply with values expected by PySimpleGUI.

Fixed

  • Re-frozen with PyInstaller (Windows version did not work).

2.0.3 - 2020-07-24

Changed

  • Description part in README to be more precise with respect to the calculation.
  • Bumped all version strings.
  • calcopp-gui: Some entity names to match new ones in PySimpleGUI.
  • calcopp-gui: Text refreshing in manual window to comply with new PySimpleGUI mechanism.

Fixed

  • pdf2opp_2d and pdf2opp_3d: Displayed version numbers.
  • calcopp-gui: Error when using file paths containing blanks with pdf2opp_2d and pdf2opp_3d.
  • build.cmd: No longer using Python's -O flag when freezing with PyInstaller because of packaging errors.
  • build.cmd: Re-enabled UPX for debugged version 3.96.
  • build.cmd and build.sh: Hidden imports for PyInstaller no longer needed.
  • build.sh: Not using PyInstaller's --strip flag because of incompatibility with NumPy 1.19.1.

2.0.2 - 2020-01-13

Changed

  • calcopp-gui: New dark color scheme.
  • Bumped all version and date strings.
  • Added quirk to enable freezing with PyInstaller 3.6.
  • pdf2opp_2d and pdf2opp_3d: Changed source-code file extensions to *.f90, the standard for free-form Fortran.

Fixed

  • calcopp-gui: Broken color theme (new version of PySimpleGUI).
  • calcopp-gui: Broken displaying in the field “Information and Manual” (new version of PySimpleGUI).
  • pdf2opp_2d and pdf2opp_3d: Correctly assigned dialect as Fortran 2018 (non-constant error stop codes).

Removed

  • calcopp-gui: Workaround opening underlying command window in Windows version.
  • calcopp-gui: UPX compression for Windows version (causing error in Windows 10).
  • 32 bit builds.

2.0.1 - 2019-07-16

Changed

  • Defined Boltzmann constant as ratio of two exact values (CODATA 2018).

Fixed

  • pdf2opp_3d: Ability to handle zeros as PDF input values.

2.0.0 - 2019-04-12

Added

  • Binaries for Windows (64/32 bit) and Linux (64 bit).
  • Test input data.
  • Build scripts for Windows and Linux.
  • calcopp-gui: Menu items to access README and CHANGELOG.
  • calcopp-gui: Quirks to freeze to Windows binary with desired behavior.

Changed

  • Bumped all version and status strings.
  • Moved external files into separate data directory.
  • Made README more concise.
  • calcopp-gui: The field “Information and Manual” is now read-only.
  • calcopp-gui: Deleted explicit do_not_clear and grab_anywhere flags (defaults with new PySimpleGUI version).
  • calcopp-gui: Improved error messages for invalid/inconsistent input.
  • calcopp-gui: File extension for output files no longer automatically added (before, file name was garbled when editing the extension).

Fixed

  • Displayed DOI.
  • Documentation of software versions and installation requirements.
  • Several typos throughout.
  • calcopp-gui: Code for external file execution to run under Windows and Linux.

2.0.0-rc.1 - 2019-01-02

Added

  • GUI (yay!) coded in Python using PySimpleGUI.
  • Documentation for the preparation of input data (displayed in GUI).
  • Program part sd2opp (coded in Python) for the calculation of OPPs from MEM-reconstructed scatterer densities.
  • Files to comply with LGPL v3 license of PySimpleGUI.
  • Files to comply with license of NumPy.
  • Logo and icons.
  • pdf2opp_2d: Possibility to read temperature from JANA2006’s *.m90 file.
  • pdf2opp_3d: Possibility to specify temperature and output file name via command line.

Changed

  • Common release of former CalcOPP (for 2D data) and CalcOPP-3D (for 3D data) under the name CalcOPP.
  • Renaming of former CalcOPP to pdf2opp_2d and former CalcOPP-3D to pdf2opp_3d.
  • Development at GitHub.
  • Merged documentation files.
  • Unification of documentation strings.
  • pdf2opp_2d and pdf2opp_3d: Rewritten array handling for faster calculation.
  • pdf2opp_2d and pdf2opp_3d: Rewritten routines for more simplicity.
  • pdf2opp_2d and pdf2opp_3d: Improved input checks.
  • pdf2opp_2d and pdf2opp_3d: Improved text output.
  • pdf2opp_2d and pdf2opp_3d: Ported to Fortran2008.
  • pdf2opp_2d and pdf2opp_3d: Improved code readability.
  • pdf2opp_2d: Now calculates OPPs in eV instead of meV.
  • pdf2opp_2d: New algorithm for error estimation (see README). Before, values were fully valid only for relative PDF errors δp < 1.5%, rough estimates for δp < 15%, and wrong for δp > 15%.
  • pdf2opp_2d: Stripped unnecessary blanks bloating output files.
  • pdf2opp_3d: Improved VESTA output file for direct display.

Removed

  • pdf2opp_2d and pdf2opp_3d: Interactive input facilities (obsolete because of GUI).
  • pdf2opp_2d: Alternative command-line parameters.
  • Extensive information on usage in README (obsolete because of explanations in GUI and command-line parameter -h for executables).

1.6.1 - 2015-09-03

Fixed

  • Rebuilt broken Windows binaries against GFortran 4.9.3.

1.6 - 2015-09-03

Added

  • Extended documentation (Readme.txt) to include purpose and architecture information.

Changed

  • Put under the MIT License to make it available in public repositories. Altered all files accordingly.
  • Included DOI in new citation.

Fixed

  • Typo in --help output.

1.5 - 2015-06-24

Added

  • Processing of error maps.
  • Menu to select job in interactive mode.
  • Help text.
  • Citation in standard output.
  • Versions for Windows and Linux (32/64 bit).
  • Documentation for new features.

Changed

  • More verbose output to monitor status.
  • Parsing of whole command line for current and future use.

1.0 - 2013-07-08

Added

  • First production version with basic functionality.