Computational Chemistry Software

"Bugless have been highly capable at producing good work on strict time schedules. I have no hesitation in recommending them."

Bugless was contracted to assist in the design and development of a rich, user-friendly graphical interface to existing computation chemistry code based on Fortran and GLUT, replacing command line tools with a single workflow-driven application. Key requirements were:

• complete cross-platform delivery, including toolchain support
• learnable and productive workflow for scientific professionals
• rapid prototyping, refinement and delivery

Technical notes:

• Deployed on Windows and Unix
• User interface created from scratch using Qt 4.1, QMainWindow, toolbars and actions.
• Multi-threaded for responsive behaviour during lengthy computations
• Interfaces to existing computational code written in Fortran 77
• Re-write of existing OpenGL code to increase modularity and integrate with Qt
• Persistent custom file format based on QDataStreams
• Modular, well-documented codebase provides a platform for future development