ReactionMechanismGenerator / RMG-website

A Django-powered website for Reaction Mechanism Generator (RMG)
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Added a temperature dependent calculation option on Solvation Search #188

Closed yunsiechung closed 4 years ago

yunsiechung commented 4 years ago

This will add a temperature dependent calculation option on Solvation Search. This will be optional search tool. With this change, solvation search will have two optional search. Option 1. Solvation thermochemistry calculation at 298 K Option 2. Solvation thermochemistry calculation at other temperatures.

Each option has different solvent lists for the user to choose from. If different solvents are chosen for each option, the solvent in option 2 will override and the result will be shown for option 2 solvent. If invalid temperature is chosen, it will display an error message.

Also, some minor changes have been made to make the results of solvation search look more clear.

This new option requires using solvation_T_dep branch on both RMG-Py and RMG-database. Pull requests have been made for this branch on RMG-Py and RMG-database. Until they are merged, the Travis builds will fail.

yunsiechung commented 4 years ago

@xiaoruiDong I made all the changes you pointed out. Could you check again and let me know? Thanks!

xiaoruiDong commented 4 years ago

@yunsiechung Thank you. I forgot to mention one thing. Since you changed models.py, you need to do python manage.py makemigrations and python manage.py migrate and push the changes as well. I will look at the results of the checks once you finish.

yunsiechung commented 4 years ago

@xiaoruiDong Are you talking about pushing the new files under rmgweb/database/migrations ? I have these new files created:

    rmgweb/database/migrations/0002_auto_20200213_1504.py
    rmgweb/database/migrations/0003_auto_20200213_1606.py
    rmgweb/database/migrations/0004_auto_20200213_1617.py
    rmgweb/database/migrations/0005_auto_20200213_1619.py
    rmgweb/database/migrations/0006_auto_20200214_1015.py
    rmgweb/database/migrations/0007_auto_20200215_1712.py
    rmgweb/database/migrations/0008_auto_20200215_1718.py
    rmgweb/rmg/migrations/0004_auto_20200213_1504.py
yunsiechung commented 4 years ago

@xiaoruiDong I pushed those files as well!