Workflows

This repo is integrated with workflow tools like QuAcc to make complex molecular simulation workflows easy. You can use any MLP recipe (relaxations, single-points, elastic calculations, etc) and simply specify the fairchem model type. Below is an example that uses the default elastic_tensor_flow flow.

from __future__ import annotations

from ase.build import bulk
from quacc.recipes.mlp.elastic import elastic_tensor_flow

# Make an Atoms object of a bulk Cu structure
atoms = bulk("Cu")

# Run an elastic property calculation with our favorite MLP potential
result = elastic_tensor_flow(
    atoms,
    job_params={
        "all": dict(
            method="fairchem",
            name_or_path="uma-s-1",
            task_name="omat",
        ),
    },
)

/home/runner/work/_tool/Python/3.12.11/x64/lib/python3.12/site-packages/torchtnt/utils/version.py:12: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.
  import pkg_resources

WARNING:root:device was not explicitly set, using device='cuda'.

INFO:root:Setting random seed to 41

INFO:root:Setting random seed to 41

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-09-598191-59941

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-09-598191-59941

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-10-501610-53545

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-10-501610-53545

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-10-637311-40240

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-10-637311-40240

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-10-770684-31762

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-10-770684-31762

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-10-904725-60545

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-10-904725-60545

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-11-038574-85751

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-11-038574-85751

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-11-172358-47153

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-11-172358-47153

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-11-305657-82490

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-11-305657-82490

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-11-442804-46278

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-11-442804-46278

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-11-576395-60271

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-11-576395-60271

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-11-710045-85553

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-11-710045-85553

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-11-843399-11222

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-11-843399-11222

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-11-976439-42646

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-11-976439-42646

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-12-109783-96714

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-12-109783-96714

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-12-231553-12403

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-12-231553-12403

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-12-354951-67592

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-12-354951-67592

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-12-479006-30322

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-12-479006-30322

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-12-600614-29639

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-12-600614-29639

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-12-723710-51796

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-12-723710-51796

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-12-849400-31955

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-12-849400-31955

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-12-974540-43752

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-12-974540-43752

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-13-097484-95806

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-13-097484-95806

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-13-220820-91366

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-13-220820-91366

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-13-346534-86518

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-13-346534-86518

INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-27-17-04-13-471745-17798

INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-27-17-04-13-471745-17798

One of the nice things about QuAcc is that you can use plugins for whatever your favorite workflow engine is (fireworks, parssl, prefect, etc). Some of these methods can scale to hundreds of thousands of parallel calculations and are used by the FAIR chemistry team regularly!