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-2025-06-05-20-43-24-686139-59941
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-24-686139-59941
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-25-562951-53545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-25-562951-53545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-25-696537-40240
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-25-696537-40240
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-25-829703-31762
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-25-829703-31762
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-25-962842-60545
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-25-962842-60545
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-26-096175-85751
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-26-096175-85751
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-26-229346-47153
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-26-229346-47153
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-26-361815-82490
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-26-361815-82490
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-26-494334-46278
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-26-494334-46278
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-26-626649-60271
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-26-626649-60271
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-26-758937-85553
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-26-758937-85553
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-26-891694-11222
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-26-891694-11222
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-27-024254-42646
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-27-024254-42646
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-27-156845-96714
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-27-156845-96714
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-27-277244-12403
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-27-277244-12403
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-27-399567-67592
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-27-399567-67592
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-27-522118-30322
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-27-522118-30322
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-27-642439-29639
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-27-642439-29639
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-27-764421-51796
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-27-764421-51796
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-27-888447-31955
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-27-888447-31955
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-28-012524-43752
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-28-012524-43752
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-28-134196-95806
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-28-134196-95806
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-28-256019-91366
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-28-256019-91366
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-28-379877-86518
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-28-379877-86518
INFO:quacc.runners.prep:Calculation will run at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/tmp-quacc-2025-06-05-20-43-28-503968-17798
INFO:quacc.runners.prep:Calculation results stored at /home/runner/work/fairchem/fairchem/docs/core/common_tasks/quacc-2025-06-05-20-43-28-503968-17798
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!