Closed yunsiechung closed 4 years ago
@xiaoruiDong I made all the changes you pointed out. Could you check again and let me know? Thanks!
@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.
@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
@xiaoruiDong I pushed those files as well!
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.