Create and manage computational chemistry workflows with CatGo. Supports VASP, CP2K, ORCA, MLP, LAMMPS. Build OER/HER/CO2RR workflows, geometry optimization, frequency analysis, Gibbs energy calculations.
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from catgo.workflow import Workflow
from catgo.workflow.builtins import geo_opt, freq, gibbs_energy
wf = Workflow("RuO2 OER")
# Input structure
slab = wf.add_task("structure_input", structure=structure_json)
# Geometry optimization → Frequency → Gibbs Energy
opt = wf.add_task(geo_opt, structure=slab.output.structure, ENCUT=520, system_name="*OH")
frq = wf.add_task(freq, structure=opt.output.structure, system_name="*OH",
freeze_mode="layers", freeze_layers=4)
gib = wf.add_task(gibbs_energy, energy=opt.output.energy,
frequencies=frq.output.frequencies, system_name="*OH")
wf.submit() # Engine picks it up automatically
HPC Confirmation Gate: By default, HPC tasks pause at
PENDING_REVIEWafter local preprocessing completes, so users can verify structures and parameters before spending HPC resources. Users confirm via the frontend "Confirm & Submit" button (per-task or "Confirm All"). To skip this gate, callwf.submit(auto_submit=True).HPC Confirmation Required: Before calling
wf.submit()orcatgo_workflow_engine(action="submit"), you MUST ask the user which HPC cluster to use and confirm job parameters (partition,account,walltime,ntasks). These can be set per-task viaadd_taskparams. Never submit without user confirmation.
geo_opt — Geometry optimization (VASP/CP2K/ORCA/MLP)single_point — Single point energy (VASP/CP2K/ORCA)freq — Vibrational frequencies (VASP/CP2K/ORCA)cell_opt — Cell optimization (VASP/CP2K)md — Molecular dynamics (VASP/CP2K/LAMMPS/MLP)ts_search — Transition state search (Sella/ORCA NEB-TS)gibbs_energy — G = E_DFT + ZPE - TSfree_energy_diagram — Plot reaction energy diagramdos_analysis — Density of states analysischarge_analysis — Bader charge analysisstructure_input — Provide input structureslab_gen — Generate surface slabadsorbate_place — Place adsorbate on surfacesoftware="vasp", ENCUT, EDIFF, EDIFFG, NSW, ISIF, IBRIONISMEAR, SIGMA, ISPIN, NCORE, KPARfreeze_mode: "none", "layers", "z_range", "element", "indices", "manual"freeze_layers: number of bottom layers to freezefreeze_z_below: freeze atoms below this z coordinate (Angstrom)phase: "adsorbed" (harmonic) or "gas" (ideal gas)temperature: K (default 298.15)freq_cutoff: cm-1 (default 50, for adsorbed phase)Connect tasks by passing .output.key:
opt.output.structure # optimized structure
opt.output.energy # DFT energy (eV)
frq.output.frequencies # vibrational frequencies
frq.output.zpe # zero-point energy
gib.output.gibbs # Gibbs free energy
for ads in ["OH", "O", "OOH"]:
opt = wf.add_task(geo_opt, structure=slab.output.structure,
system_name=f"*{ads}")
frq = wf.add_task(freq, structure=opt.output.structure,
freeze_mode="layers", freeze_layers=4)
gib = wf.add_task(gibbs_energy, energy=opt.output.energy,
frequencies=frq.output.frequencies, phase="adsorbed")
for encut in [400, 500, 600, 700]:
wf.add_task(single_point, structure=struct.output.structure,
ENCUT=encut, system_name=f"ENCUT={encut}")
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