We are happy to announce the new MidasCpp 2021.10.0 release. Just follow the instruction in the manual or directly go to our GitLab page to clone the git repository or to download the source code.

The release contains a few bug-fixes and as new features we include

Midas 2021.10.0 (Quality-of-Life update)

New Features

• MidasCpp will now print a nice ASCII logo at the top of the .mout output file.
• Added the option for calculating the normal coordinates through the #3 ModVibCoord keyword.
• MidasCpp can now be configured with the --with-<extlib>-url for all libraries and not just LibBoost, e.g. --with-gsl-url=/path/to/gsl-1.16.tar.gz.
• MidasCpp now compiles with Clang 10.x.x (and possibly newer).
  
  

Minor Bugfixes

• Fixed an issue where level 0 and 1 keywords could not be indented. Most .minp keywords should now be properly indentable.
• Updated the default URL for LibBoost. This means MidasCpp should be able to download the library automatically again.
• Updated pointgroup symmetry for molecules so the code no longer assumes how the molecule is oriented i.e. how the symmetry operations are defined according to axes.
  
  

Changed defaults

• Removed the reading of frequencies from the ORCAHESS reader. This is done because MidasCpp uses a different set of masses for the nuclei, and the frequencies/normalcoordinates from ORCA would therefore not be correct internally in MidasCpp.
  
  

Source code structural changes

• Added the file 'input/Macros.h' which defines a set of macros to use for defining variables and Set/Get functions in CalcDefs. This has been implemented to all the CalcDefs in the ModSys heirarchy and Td hierarchy.
• Put the CalcDefs of the ModSys hierarchy inside the midas::input namespace.
• Put the CalcDefs of the Td hierarchy inside the midas::input namespace.
• Changed the name of the Name() member function in vscf, vcc and rsp CalcDefs to GetName() to align with the standard naming conventions for CalcDefs.

Let us know if you encounter any problems.