MatCreator

A Multi-agent network combines AI-oriented database and complex computational materials workflow.

Installation

# Create and activate an environment (optional but recommended)
conda create -n pfd python=3.12 -y
conda activate matcreator

# From the project root
pip install -U pip
pip install -e .

Quick start

Set up MCP servers

MatCreator takes a modular design principle: tools are standalone mini-packages that can be instantiated in a containerized enviroments. For example, to set up a mcp server for ABACUS DFT software in an seperated environment, uv run the script:

cd tools/abacus
uv sync 

nv run server.py --port 50001

Repeat this for all the tools.

Running agent networks

cd agents
adk web

This would set up the MatCreator agent network. You can tune the LLM model and communication settings for the agents.

Connecting a client agent (SSE)

Point your client’s MCP toolset at the server’s SSE endpoint:

from google.adk.tools.mcp_tool.mcp_session_manager import SseServerParams
from google.adk.tools.mcp_tool import McpToolset

toolset = McpToolset(
    connection_params=SseServerParams(
        url="http://127.0.0.1:50001/sse"
    )
)

Configuration file

You may need to configure the server and tools via a JSON file. For example, when running ABACUS server, environment file at ~/.abacus_server/env.json would be accessed:

• If the file does not exist, it will be created on first run with sensible defaults.
• You can edit this file to set the same variables shown above (and more) in one place.
• Precedence: CLI flags > process environment variables > values in ~/.pfd_agent/env.json.
• After editing the file, restart the server for changes to take effect.

Example ~/.pfd_agent/env.json snippet:

{
  "ABACUS_SERVER_WORK_PATH": "/tmp/abacus_server",
  "BOHRIUM_USERNAME": "",
  "BOHRIUM_PASSWORD": "",
  "BOHRIUM_PROJECT_ID": "",
  "BOHRIUM_ABACUS_IMAGE": "registry.dp.tech/dptech/abacus-stable:LTSv3.10",
  "BOHRIUM_ABACUS_MACHINE": "c32_m64_cpu",
  "BOHRIUM_ABACUS_COMMAND": "OMP_NUM_THREADS=1 mpirun -np 16 abacus",
  "ABACUSAGENT_SUBMIT_TYPE": "bohrium",
  "ABACUS_COMMAND": "abacus",
  "ABACUS_PP_PATH": "/home/ruoyu/dev/SG15_ONCV_v1.0_upf",
  "ABACUS_ORB_PATH": "/home/ruoyu/dev/SG15-Version1p0__AllOrbitals-Version2p0",
  "ABACUS_SOC_PP_PATH": "",
  "ABACUS_SOC_ORB_PATH": "",
  "PYATB_COMMAND": "OMP_NUM_THREADS=1 pyatb",
}

Notes:

• Do not commit secrets (e.g., API keys) to version control. Prefer environment variables in CI.
• CLI flags always take priority if you need a one-off override.