Version 1.9

Release 08/20/2019

• Fixed bug in log energy reader which was causing the following error:

ERROR Matrix_Multiply only allowed for nxm by lxn matrices second matrix must have same number of colums as first matrix has number of rows

Version 1.8

Release 3/6/2019

• Cleaned up code and made more efficient by making use of const references
• Replaced testing name from regression to integration in cmake files as it is more appropriate
• Added badges: travis, codecov, codacy, downloads
• Created binary releases, and packed source file release
• Tagged release

Version 1.7

Release 2/2/2019

• Fixed problem with travis testing
• Moved GAUSSIANFILES tutorial files to google drive
• Added version flag calc_J --version
• Separated unit and regression testing adding flags (-DENABLE_TESTS=ON and -DENABLE_REGRESSION_TESTS=ON) with cmake

Version 1.6

Release 1/24/2019

• Fixed problem with file readers correctly reading in log file and orbital file information
• Also added more verbose errors, as well as better error detection

Version 1.5

Released 8/15/2018

• Addressed problem with failure to compile in fedora due to missing math include

Version 1.4

Released 7/16/2018

• Fixed problem with calculating transfer integral when the number of basis functions is not equal to the number of molecular orbitals
• Corrected output of eA and eB values for some reason they were swapped

Version 1.3

Released 7/14/2018

• Added citation flag, so users know how to cite the software
• There was a bug that was preventing calc_J from reading the output of Gaussian .log files when the #p was used in the command line options. In this version this problem was addressed.

Version 1.2

Released 4/26/2018

• Added counterpoise calculation