Adding basic input file previews when launching a calculation

[RaphaelRobidas]

Is your feature request related to a problem? Please describe.
Sometimes, the input files produced are different from the expected results. To verify that they are correct, one must launch the calculations, then go to the calculation's page to see the input. If it is incorrect, the calculation must be killed and relaunched with correct parameters.

Describe the solution you'd like
It would be very useful to have a preview of the input when launching a calculation. It could simply be a textarea at the bottom of the page. The preview would be updated through an AJAX call to the backend with the form data as parameter.

To generate the input, the form data must first be parsed and validated in the same manner as the submit_calculation and verify_calculation views (frontend/views.py). Some parameters are only parsed when submitting the calculation (_submit_calculation function) and I do not see any easy fix. These can be ignored for now.

Then, the parameters and calculation data are passed to the calc_to_ccinput function in frontend/tasks.py. This function normally takes a Calculation database object as parameter, but we don't want to create an object for each preview. As such, the preview could create a simple Python object with the appropriate fields to replace it.

[anchalm03]

Hello, I would like to work on this issue, can I ?

[RaphaelRobidas]

Great, go ahead!

[anchalm03]

Hello!
I want to confirm, should the text area at the bottom be generated when "Submit" button is clicked, displaying the preview of the input using AJAX and then there should be one more "Confirm Calculation" button ?

Also, does this design for preview work?

[RaphaelRobidas]

There should be a separate button just to preview the input file. The top part is not really needed, since these fields will be filled in the form itself (calc_form_body.html). Just to be clear, the input file to be displayed is what gets stored in the input_file field of the Calculation class. For the xtb package, it will look something like this:

xtb in.xyz --opt tight --alpb ch2cl2 --chrg 1

Sometimes there are more lines also for specific options. This feature will be more useful for the other packages which have complex input files

[anchalm03]

Okay, I got it. Thanks for the clarification.

[anchalm03]

I need a few clarifications;

1. In my understanding, the parameters software, type, solvation_model, solvent, charge, specifications need to be validated before preview.Are there any other parameters of form data do we want to validate before preview?

2. What class does inp object belong to? (it's definition does not specify)

3. The verify_calculation and submit_calculation functions mainly depend on _submit_calculation to parse and validate form data.So, for preview_calculation, do I have to use the same _submit_calculation or make a new function similar to it ?

[RaphaelRobidas]

1. Yes, there are more parameters that need to be validated. However, you shouldn't have to worry too much about it, just use the functions that verify all the relevant parameters. If you look in calc_form_head.html, you will find the verify_form function which parses the relevant data. You can make a similar function (or refactor this one into a general data parsing part and a request-making part) in order to verify the data and get the input to display.
2. The inp object in the calc_to_ccinput function is a Calculation object from the ccinput project (https://github.com/cyllab/ccinput, in ccinput/calculation.py). It's a pure Python class that holds the parameters in a slightly different way.
3. You should reuse the same function.

[anchalm03]

Hello,
Once I parse the data using _submit_calculation, from where can I obtain the validated data (Because the function returns redirect to calculations in views.py.), to generate input_file ?

[RaphaelRobidas]

Actually, you should use parse_parameters in order to get the parameters. That will give you most parameters you will need to construct a dummy Calculation object (not an actual database Calculation, but a Python object with a similar structure). This dummy object will be passed to calc_to_ccinput (in tasks.py) in order to get the input file to display.

[anchalm03]

I want to confirm; for the dummy object, a dummy class is to be created(I assume not in models.py), which file should that be done in (the one in which I am getting parameters from parse_parameters i.e views.py or somewhere else?)

[RaphaelRobidas]

@anchalm03 You can create the class in helpers.py, that seems to be the most logical location.