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CHANGELOG.md

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Version 0.9.8 (3 December 2018, development)

** Improvements ** - The illustrated primer basically was reorganized: It aims to retain the results about installing the program in Windows (credit to Arne Wagner) as much as possible, includes a section about the install in Debian 10 and Xubuntu 18.04.1, and details out a basic analysis. Bugfixes - Addressing formatting issues in alog.py and the permanent output generated by alog.py - Updating the information that debcollector-aRMSD.py facilitating the fetch and installation of dependices of aRMSD equally works under Debian 9 (Sid/buster), as well as Xubuntu 18.04 LTS (point release 18.04.1 was tested successfully).

Version 0.9.7 (26 November 2018, development)

Improvements - Reorder of the presentation of the similarity results (Kabsch, cosine, GARD). Especially keeping the GARD data together and close to their corresponding literature reference.

Bugfixes - Heading tabulators should no longer be used in the permanent record, aRMSD_logfile.out. The remaining internal ones do not disturb the self-imposed line limit (80 chars/line) if interpreted as either four, or eight chars.

Version 0.9.5 (24 October 2018, development)

Improvements

     - deployment of aRMSD under Linux Debian 9 (buster/sid) is facilitated
       by a script collecting and installing the *.deb dependicies
     - provision of an initial, illustrated primer about the progam
       altogether with additional test data BZAMID-A / BZAMID-B both in 
       *.xyz and *.pdb

Bugfixes

     - aRMSD's color scheme to display of model and reference compared with
       each other prior and after the Kabsch test now is the same
     - addition of a time stamp about the analysis (log file)
     - gently change of aRMSD's log line limit to 80 chars now allows a
       smoother display in either terminal / text editor, or word processor

Version 0.9.4 (26 January 2017, development)

Improvements:

     - aRMSD is now running under both Python 2.7 and 3.6
     - better file handling and openbabel interface
     - added a new coloring scheme for the aRMSD representation
     - added .mol/.sdf/.sd file support
     - updated installer for Python 3 environment

Bugfixes:

     - fixed incorrect / missing versioning for pybel / openbabel
     - fixed some bugs in the outfile creation

Version 0.9.3 (25 September 2016, development)

Improvements:

     - added SHELX .res/.ins/.lst and .mol2 file support

Bugfixes:

     - fixed a bug in the addition / removal of bonds

Version 0.9.2 (15 September 2016, development)

Improvements:

     - added openbabel support for the compiled program version
     - updated installer to generate required files on-the-fly

Bugfixes:

     - none

Version 0.9.1 (31 August 2016, development)

Improvements:

     - none

Bugfixes:

     - fixed a few bugs that were introduced during the rewrite for
       Python 2.7/3.5 compatability
     - corrected some typos

Version 0.9.0 (29 August 2016, development)

Initial public release

Improvements:

     - none

Bugfixes:

     - none