QSP Life User Interface¶
The Task List¶
Once you log in, QSP Life will present you with the following interface. This is the Task List, which lists all of the calculations you have set up through the platform. Each time you want to set up a new calculation, you start by adding a new Task (for which you supply a name), and that Task will appear in this table.
If this is your first time using the platform, this list will be blank, as shown below:
Once you have created one or more Tasks (calculations), they will be saved, and will populate the table when you return to the Task Table page, which you do at any time by clicking on the word “Home” in the upper left part of the page:
Task List Contents¶
Within the list, for each Task you have set up, the following information is provided:
Name: The name you assigned to the Task when you created it. You can rename a task, if desired, using the three-dot button to the right of the task.
Status: The status of the Task.
Staged: The FEP simulation options and input are still in the process of being defined, and the Task has not yet been submitted.
Running: The FEP Task is currently running
Stopped: The FEP Task was stopped by the user after it had been started, and before completion. Stopping and restarting of jobs is supported by buttons accessible through the page for the Task
Complete: The FEP Task has been run and completed successfully.
Failed: The FEP Task was run, but failed for some reason. Details on the reason for the failure can be found on the page for the Task.
Updated: The time and date when the Task was last updated
Created: The time and date when the Task was first created
All columns of the Task table can be sorted by clicking on the column header. Clicking on the Name and Status headers once will sort in ascending alphabetic order, and clicking on them again will reverse the sort. Clicking on the Updated and Created headers once will sort in the order Newest → Oldest. Clicking on them again will reverse the order of the sort.
Choosing a Task¶
Clicking on any of the Tasks in the list will take you to a page where you can either set up and run the job (if the Status is Staged or Stopped) or else look at results and/or error issues (if the status is Running/Complete/Failed). The contents of the Task page itself will be described in the chapter on FEP.
Renaming, Deleting and Cloning Tasks¶
On the right side of each task, there is a three-dot menu. When you click on this menu, the options to rename, clone or delete the task will appear. When renaming, bear in mind that two tasks cannot have the exact same name.
When you click the Delete button, you will be presented with a confirmation dialog to ensure you want to perform the deletion. Note that once Tasks are deleted, they cannot be recovered.
When you clone a task, a copy of the task is created with the same name, prepended by the words “Copy of.” An example is shown below:
A cloned Task copies over all the user input data and options. Once a cloned job is created, the user is free to modify the inputs of the job. For example, you could clone a calculation that was run using a “classical” force field, then change the option to use the “QM” force field. Or you could modify the input data set, or modify the mutation map.
Once you create a cloned Task, it is entirely independent from the Task it was cloned from. It can independently be run, renamed or deleted.
Creating a New Task¶
Below the Task Table, you will find the dialog that allows you to create a new Task. To add a new Task (calculation), type the name you want to give that task into the text entry region next to “Name” and then click the Add button. Task names must be unique. If you attempt to add a Task with the exact same name as a task that already exists, you will get the error “Task name already used.” When you add a new Task, the setup page for that Task will open immediately.