This PR improves the logparsers and relevant notebooks. The changes include:
Fix plot_opt_convergence function. Pandas's slightly different behavior in dealing with "object" type indexes reveal this bug. To make sure things are consistent, the indexes re forced to int64 (as step index in convergence) when plotting the convergence plot.
Fix job_type determination for scan jobs. Previously it is checked by calling get_scannames however in the previous update, get_scannames can only be called after assigning scan to the job_type resulting in a conflict. (A unit test is needed!). Now switching to check the scannames in the cclib_results
Update the Demo of log parsers and remove old ones. API calls are updated. New example files are added for utilizing CclibLog.
Improve the interact functions to avoid rendering all intermediate structures or figures when sliding a bar.
A new Colab notebook for the Demo will also be added in a future PR.
This PR improves the logparsers and relevant notebooks. The changes include:
plot_opt_convergence
function. Pandas's slightly different behavior in dealing with "object" type indexes reveal this bug. To make sure things are consistent, the indexes re forced to int64 (as step index in convergence) when plotting the convergence plot.job_type
determination for scan jobs. Previously it is checked by callingget_scannames
however in the previous update,get_scannames
can only be called after assigningscan
to thejob_type
resulting in a conflict. (A unit test is needed!). Now switching to check thescannames
in thecclib_results
CclibLog
.A new Colab notebook for the Demo will also be added in a future PR.