OpenThermo Code

115 lines (92 with data), 3.6 kB

OpenThermo 1.0.0b2
==================

New core features:
~~~~~~~~~~~~~~~~~~
	* Contributions of electronic, translational, vibrational and
	  rotational components into all calculated functions are logged
	* Timings are added at the end of log file
	* Values of some physical constants updated

Input file:
~~~~~~~~~~~~~~~~~~
	* Input files became case insensitive
	* S Determinant calculation can be switched on from input file
	  without recompilation
	* Default theory for all rotors can be set
	* Single line comments are available 

*nix-like systems:
~~~~~~~~~~~~~~~~~~~~~~~~
	* File elements.dat is stored in $HOME directory
	* Temporary file is created in /tmp 

Other:
~~~~~~
	* Some bugs in documentation fixed :)

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OpenThermo 1.0.0b1
==================

New core features:
~~~~~~~~~~~~~~~~~~
	* Calculations with discreet potential barriers
	* Treatment of internal rotations with classical (Pitzer) 
	  or quantum (solving of Shroedinger equation) approaches
	* New flexible XML-based format for input files
	* Reasonable default values for many parameters, e.g.,
	  completely automatic symmetry analysis is available
	* Advanced automatic checking of the input file to prevent 
	  misprints in keywords, which can lead to erroneous
	  results ("debug")
	* User can specify values in different units which may be
	  specified in the input file

Interaction with user:
~~~~~~~~~~~~~~~~~~~~~~
	* Input file may have any extension (part of name after dot),
	  which is replaced with '.out'
	* RPM package for Fedora is available
	* Advanced self-extracting installer for Windows
	* Common dialog is used to open files on Windows

Bug fixes:
~~~~~~~~~~
	* Anharmonicity fixed
	* Electronic sum calculation fixed
	* Determination of spherical/oblong/oblate/asymmetric top
	  type for molecule corrected
	* Some memory leaks eliminated

Other:
~~~~~~
	* Alone tool for analysis of rotation barriers, based on 
	  OpenThermo code, included to the package
	* Code reorganization to isolate syntax checking, input of data
	  and data processing

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OpenThermo 0.9.12
=================

	* Advanced treatment of internal rotations	
	* Automatic symmetry analysis for molecule and internal rotors
	* DEB and RPM binary packages with man page are provided
	* Code reorganization to make it easier to understand and improve
	* Statically linked executable in binary package to improve 
	  compatibility 
	* Set of input files included into packages for testing of 
	  built executable and illustrating of program's features
	* Various bug fixes

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OpenThermo 0.9.11
=================

	* Calculations with linear and diatomic molecules are now possible
	* Verbose log file containing partition function components is now
	  created
	* Excited states definition in the input file is now available
	* 5th period elements' weights are now available in package
	* Various bug fixes

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OpenThermo 0.9.10
=================

	* Unharmonic correction implemented
	* Atomic weights for 1-4 periods are now available
	* Installation/uninstallation bugs fixed
	* Some improvements in makefile
	* Output file extension changed to '.out'
	* Some code cleaning

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OpenThermo 0.9.9
================

	* First public release