Oxidation State App

A web based app for identifying the likelihoods of oxidation states coexisting in materials and applying this knowledge.

This repo uses submodules

This repo uses a submodule for the original java code.

See this submodule guide for working with submodules.

Clone

• clone from scratch

  git clone --recurse-submodules [email protected]:TRI-AMDD/oxidation-state-app.git

• or if you already cloned without submodules

  git clone [email protected]:TRI-AMDD/oxidation-state-app.git
  submodule update --init --recursive

Git pull with submodules

git pull by itself doesn't take in submodule updates. Need an additional command.

git pull
git submodule update --init --recursive

Update the submodule

To make sure this repo uses the latest code from the submodule repo:

git submodule update --remote

Then commit and push the changes.

Local Run for Debugging

Run the UI in a separate terminal

docker compose up --build

Browser will automatically load the app at http://localhost/ Learn more about UI API is served at http://localhost:7070/api

Using the oxidation state analyzer api

Get the oxidation state given the Chemical Composition

Make a POST request with the payload { "composition": "LiFePO4" } to https://www.oxi.matr.io/api

curl 'https://www.oxi.matr.io/api' \
  --data-raw '{"composition":"LiFePO4"}' \
  --compressed

Get the oxidation state given the Chemical Structure

Make a POST request with the payload { "structure": "string contents of structure file" } to https://www.oxi.matr.io/api

curl 'https://www.oxi.matr.io/api' \
  --data-raw '{"structure":"string contents of structure file"}' \
  --compressed