FFForge

FFForge is an open-source code for generating machine-learned force fields for polymers and other materials, leveraging HPC systems like Perlmutter. Users will be able to submit structures (e.g., .bgf, .pdb, .mol2, SMILES) via a web app, specify forcefield purposes (e.g., equilibration, adsorption analysis), and run workflows managed by FireWorks, integrating tools like ASE, Pymatgen, PSP AmorphousBuilder, VASP, and PANNA. The backend would process job submissions, handle SCF calculations, and notify users when results are ready for download.

FFForge is an on-going project and is its the early stages of development.

Setting Up the Development Environment

Install Required Software

• Install Node.js and npm
• Install Fireworks
• Install Python 3.10

Set up a Virtual Environment

Windows

cd api
py -3 -m venv .venv
.venv\Scripts\activate
pip install -r requirements.txt

MacOS/Linux

cd api
python3 -m venv .venv
. .venv/bin/activate
pip3 install -r requirements.txt

Install Node.js Dependencies

cd frontend
npm install

Running the Application

Run the run.py file when in the api directory

python3 run.py

Run npm run dev when in the frontend directory

npm run dev