This is the database + frontend for the MOF database of the Snurr Research Group at Northwestern university. The website aims to make high throughput simulation data easily searchable and reproducible. The isotherm format used here is compatiblle with the one used by the NIST adsorption database. However, the schema used here has additional fields that are specific to simualted results. mof.tech.northwestern.edu
If you use this work please cite the MofDB publication.
https://pubs.acs.org/doi/abs/10.1021/acs.cgd.9b01050
Nate Tracy-Amoroso (Northwestern University) github.com/n8ta n8ta.com
Mofdb archives past versions of itself in a separate repo. A cron job kicks off
an update of that repo weekly. The code for this is in ./archival/main.py. It utilizes the mofdb-client mentioned above.
If someone other than myself needs to do future development on this website here's information that will be helpful.
This repository is only part of mofdb. Another part is mofdb-interface, a python class that can be used to easily parse raspa/zeo++ output and upload them to mofdb. That interface can be found here. The interface parses each mofs raspa output / pore calculations / void fraction and makes a post request to the server at the /mofs/upload route with the APIKEY value set to the secret key (this is stored in the .env file on the production server as well as in the PRIVATE repo for the interface). This key is the same for all users and should be kept within the group.
Next the server app/controllers/mofs_controller.rb parses the post request determines if that MOF already exists, if it does it
returns the id of that mof, if not it creates a new mof. (mofs are identified by a sha256 hash of the cif). Then if there are isotherms accompanying
the mof the interface will make a post to /isotherms/upload (apikey still set) with the isodata data. The server
app/controllers/isotherms_controller.rb will create the isotherm (automatically checking for and removing duplicates)
and then return a 200 response.
Another piece of mofdb is the mofdb_client python3 package that wraps the API and can be used by anyone to access mofdb easily.
So that's the general structure, best of luck future developer. I've done my best to make the code clear and follow
rails conventions to make your life easier.
I'd recommend starting by looking at db/schema.rb and then the api routes.
- Nate
There is a fairly comprehensive test suite in spec/suites/* run it with bundle exec rspec spec/suites/*.
It tests all api params except bulk/cif and exercises a bit of the ui.
Regenerate all json for every mof and all zip files on the databases page. This should be run after uploading new data.
> bundle exec rake environment pregen:all
> cd /var/www/sites/mof
> bundle exec rake environment pregen:databases
This job generates all the zip files for each combination of database-doi-gas you see in the databases page. This needs to be run each time that data changes.
> cd /var/www/sites/mof
> bundle exec rake environment pregen:json
This job generates all the json shown on the site. Use this if those values are not appearing for some reason. You likely won't need to run this.