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|
Hi all, 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 stability, but also that I am continuing to slowly but steadily integrate features and improvements. CCWatcher has become quite a nice tool for my computational chemistry work and I enjoy using it. Besides, 10 months of sourceforge presence have led to ~ 250 downloads, too. Maybe ten percent these 250 are regular users, so about 25 people? Unfortunately I don't know who these are and whether they like ccw or not... if it works well for them and what they'd like to see improved. Well, until I get feedback I'll stick to the old saying "no news are good news" (how much feedback have you given to software projects that worked fine for you?) but feel invited to give any kind of feedback once again. For the future you can expect to see multi-file parsing (one and several plots?), Avogadro plugin capability, better MacOS compat (hopefully!), and several smaller adjustments... So, keep up with open source & science! Regards, Xaver
Release Notes: This release makes the "best points" dialog scrollable and copyable, allows logtabs to be searched for keywords, adds a "loading" progress bar, displays the "last change time" on the status bar, and adds a refresh button for old files.
Release Notes: This release added graphical setup, improved speed when parsing large files, improved settings configurability, and a better integrated qwt plotter. You may now simply point ccw to a folder to make it load the most recent file. Bugs have been fixed and more parser keywords have been added.
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.