Raphaël Robidas
Raphaël Robidas
@Omkar0803 Great! Let me know if you need clarifications and some help along the way.
@Omkar0803 You can use DBeaver (https://dbeaver.io/download/) to connect to the local database. You will have to open the PostgreSQL port by adding these lines under `postgres:` in `dev-compose.yml`: ``` ports:...
@Omkar0803 The `folder` field of the `Ensemble` instance points to the folder instance that contains it. You can then get the ensembles in a given folder by using the `ensemble_set.all()`...
@Omkar0803 You're going to have to be more specific than this
Thanks for the interest @karan-gander ! Firstly, make sure you can run CalcUS without any modification in developer mode (using `start_dev.sh` on Linux and Mac or `start_dev.bat` on Windows). See...
@Omkar0803 You can launch a conformational search on a random large molecule (so that it would take a long time to complete), then go under the calculation order details and...
The parameters will be in the `parameters` field of the corresponding `CalculationOrder` which generated the ensemble. You can look in the templates, the parameters are already parsed properly for successful...
@Omkar0803 Yes, those are the parameters that are missing for failed calculations. Looks good so far!
Great, go ahead!
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`)....