ccwatcher monitors the progress of computational chemistry calculations as they run. It has both a GUI and a command line interface to which it parses important output and plots SCF energies. It supports most computational chemistry programs via cclib.
|Tags||Chemistry computational chemistry|
|Operating Systems||Platform Independent|
as you can see I updated ccwatcher once more so we are now at 0.9.6.
That does not only mean that I'm slowly approaching 1.0 in terms of...
Release Notes: A new plotting library can be used (qwt) instead of the gnuplot one; select it via the ccw_setup.py utility. ADF and Firefly parsing have been improved. Parsed text can now be colored, and the best SCF energies can be printed. There are many subtle improvements and bugfixes.
Release Notes: Turbomole parsing has been improved, and new plot modes 9 and 10 for watching recent points have been implemented. This release removes the cclib and which.py dependencies to allow for easier packaging. Many usability adaptations and bugfixes are included.
Release Notes: Turbomole support has been implemented, as well as basic parsers for ADF, Molpro, Jaguar, and NWChem. The ORCA parser was also improved. Yet another new zoom mode is now implemented for even more fun: Ultra zoom. As always, bugfixes, adjustments, and slight GUI improvements have been made.
Release Notes: A GAMESS(US) parser was added, and the ORCA parser extended. Multi-file parsing was greatly improved. Slight GUI improvements have been made. A new scaling mode (more zoom) was introduced.
Release Notes: Multi-file parsing has been improved. ORCA text parsing has been added. There are several smaller fixes and adjustments.