Open source

Workflow library

34 production-ready workflows for the horus-runtime engine. Each workflow runs a multi-stage pipeline. Each stage selects its own compute target: a local CPU, a remote GPU, a container, or an HPC scheduler. Horus moves the data across every boundary for you.

Drug discovery

Screen ligand libraries against a target. The GPU stages run remotely; the prep and ranking stages stay local.

AutoDock Vina Docking on HPC or Any Cloud

Run AutoDock Vina docking on HPC or any cloud, no cluster setup. Meeko and OpenBabel prepare the PDBQT inputs, and Horus routes the docking stage to the hardware you pick.

AutoDock VinaMeekoOpenBabelRDKit
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Boltz-2 Virtual Screening on HPC or Any Cloud

Run Boltz-2 virtual screening on HPC or any cloud, no cluster setup. Predict binding structure and affinity for every protein-ligand pair, then rank the best candidates. The GPU stage runs remotely; prep and ranking stay local.

Boltz-2CUDADockerSSH
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DrugFlow + Boltz-2 Affinity on HPC or Any Cloud

Generate pocket ligands with DrugFlow, score each with Boltz-2 affinity, rank by ΔG. The GPU stage runs remotely; prep and ranking stay local.

DrugFlowBoltz-2SingularitySlurm
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Lacuna + AutoDock Vina: Cryptic Pocket Docking

Find cryptic pockets with Lacuna, then dock a ligand library into a ranked site with AutoDock Vina. Meeko and OpenBabel prep, one Vina run per ligand.

LacunaAutoDock VinaMeekoOpenBabel
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Lacuna Cryptic Pocket Detection on HPC or Any Cloud

Find cryptic binding pockets with Lacuna on HPC or any cloud. Ensemble generation, pocket clustering and crypticity ranking in one Horus workflow.

LacunauvMol*
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Molecular dynamics

Molecular dynamics setup and analysis built on the BioExcel building blocks. Each stage selects its own executor.

ABC DNA MD Setup

Run the Ascona B-DNA Consortium DNA setup protocol with AmberTools, LEaP, cpptraj and sander. Ten equilibration stages, hydrogen-mass repartitioning and a 4 fs production run.

AMBERAmberToolssandercpptraj
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AMBER Constant pH MD Setup

Run a constant pH molecular dynamics simulation with AmberTools and sander, then predict per-residue pKa values with cphstats. Horus routes each stage to its own executor.

AMBERAmberToolssanderLEaP
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AMBER MD Setup

Run a full AMBER molecular dynamics setup for lysozyme 1AKI with LEaP, sander, and cpptraj. Horus routes the ARM64-incompatible AmberTools stages to a Docker executor.

AMBERAmberToolssandercpptraj
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AMBER Protein MD Setup

Set up and run a full protein MD simulation with AmberTools, sander and cpptraj. Horus routes the AMBER stages to Docker and keeps the biobb Python stages in a native conda environment.

AMBERAmberToolssandercpptraj
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AMBER Protein-Ligand Complex MD Setup

Parameterize a ligand with ACPype and GAFF, build the complex topology with LEaP, then run the full sander MD protocol with AmberTools. Horus assigns an executor per stage.

AMBERAmberToolssandercpptraj
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AutoEncoders for MD Trajectory Analysis

Train a multilayer AutoEncoder on MD trajectory data with biobb_pytorch. Compare apo and holo latent spaces, check the reconstruction with RMSF, then export a PLUMED variable.

PyTorchBioExcel biobbPLUMEDGROMACS
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Classical Molecular Interaction Potentials with CMIP

Compute Classical Molecular Interaction Potentials with CMIP across three case studies: Lysozyme MIP grids, EGFR-Erlotinib protein-ligand energies, and RBD-hACE2 energies.

CMIPBioExcel biobbAMBERACPype
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Curves+ DNA Helical Parameter Analysis

Extract helical parameters from a DNA MD trajectory with Curves+ and Canal, then fan out to averages, time series, stiffness, bimodality and correlations with biobb_dna.

Curves+Canalbiobb_dnaBioExcel biobb
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fpocket + AutoDock Vina Cavity-Guided Virtual Screening

Detect cavities with fpocket, pick the most druggable one and dock a ligand library into it with AutoDock Vina. Docking runs as parallel batches.

fpocketAutoDock VinaOpenBabelMDAnalysis
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fpocket Cavity Analysis Across Conformational Ensembles

Run fpocket on every structure in a conformational ensemble, filter cavities by score, druggability and volume, and rank models by their best cavity.

fpocketMDAnalysisBioExcel biobbbiobb_vs
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fpocket Pocket Detection + AutoDock Vina Docking

Find the binding cavity on the receptor with fpocket, then dock the ligand with AutoDock Vina. Horus runs the biobb_vs stages in Docker and the rest in a native conda environment.

fpocketAutoDock VinaOpenBabelBioExcel biobb
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GROMACS MD Setup

Run a complete GROMACS molecular dynamics setup for lysozyme 1AKI with the CHARMM36 force field. Horus builds the conda environment and routes each stage to the right hardware.

GROMACSBioExcel biobbCHARMM36conda
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GROMACS Protein-Ligand Complex MD Setup

Build and simulate a protein-ligand complex in GROMACS. ACPype parameterizes the JZ4 ligand with GAFF, and the merged 3HTB complex runs through minimization, equilibration, and MD.

GROMACSACPypeGAFFOpenBabel
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HADDOCK3 Antibody-Antigen Protein-Protein Docking

Run an information-driven antibody-antigen docking protocol with HADDOCK3. Prepare both chains, build ambiguous interaction restraints, then dock, refine, cluster, and score with CAPRI.

HADDOCK3BioExcel biobbbiobb_pdb_toolsAmberTools
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Ligand Parameterization

Parameterize a small-molecule ligand with ACPype and the GAFF force field, then emit GROMACS topology files. OpenBabel adds and minimizes the hydrogens first.

ACPypeGAFFOpenBabelGROMACS
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Macromolecular Coarse-Grained Flexibility with FlexServ

Reproduce the FlexServ protocol for macromolecular flexibility. Generate Brownian Dynamics, Discrete Molecular Dynamics, and Normal Mode Analysis ensembles, then compare them with PCA.

FlexServBioExcel biobbPCA suiteDocker
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Molecular Structure Checking and Repair

Check and repair a raw PDB structure before Molecular Dynamics. Fix altlocs, disulfides, amides, and chirality, model missing atoms with Modeller, then minimize with AMBER sander.

BioExcel biobbModellerAMBERDocker
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Mutation Free Energy Calculations

Compute a mutation free energy with pmx and GROMACS by fast-growth non-equilibrium thermodynamic integration. Horus fans out the replicate TI transitions across executors.

pmxGROMACSBioExcel biobbDocker
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Protein Conformational Ensembles: PCA, CONCOORD, NOLB

Generate protein conformational ensembles with CONCOORD, FlexServ, NOLB and iMODS, then cluster and run PCA to get B-factors, hinge points, stiffness and collectivity.

CONCOORDFlexServNOLBiMODS
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Protein Conformational Transitions with GOdMD

Compute a conformational transition pathway between two protein states with GOdMD. The workflow fetches both structures, maps the residues with EMBOSS, and writes an XTC trajectory.

GOdMDBioExcel biobbEMBOSSAmberTools
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Protein-Ligand Docking (Cluster90 Binding Site)

Dock Imatinib into p38-alpha MAP kinase with AutoDock Vina. A PDB Cluster90 analysis of homologous structures locates the binding site and defines the docking box.

AutoDock VinaOpenBabelBioExcel biobbDocker
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Protein-Ligand Docking (PDBe REST API Binding Site)

Dock Dasatinib into p38-alpha MAP kinase with AutoDock Vina. The workflow queries the PDBe REST API for annotated binding sites instead of computing a cavity locally.

AutoDock VinaOpenBabelPDBe REST APIBioExcel biobb
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Protein-Membrane MD Analysis

Analyze a membrane MD simulation with biobb_mem, FATSLiM, and Lipyphilic. Compute bilayer thickness, order parameters, area per lipid, density, pore radius, and lipid flip-flop events.

BioExcel biobbFATSLiMLipyphilicMDAnalysis
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AI and ML

Train and evaluate models end to end. Data prep runs on CPU; training runs on the GPU you pick.

Tiny LLM From Scratch on TinyStories

Pretrain a tiny LLM from scratch on TinyStories in minutes on a laptop, then sample a story. Same code as the full pipeline, swap the target to scale up.

PyTorchtiktokendatasetsh5py
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Train an LLM From Scratch: Pretrain, SFT and Eval

Train a small LLM from scratch in one DAG. Tokenize Pile text, pretrain, fine-tune on Alpaca, Dolly and GSM8K, then score GSM8K. Reruns skip done stages.

PyTorchtiktokendatasetsh5py
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Engine capabilities

Small workflows that show one runtime capability each: fan-out, dynamic graphs, bounded loops, and subworkflows.

Bounded Loop with Range Map

A minimal Horus showcase of the bounded loop. The map construct takes a range instead of an upstream collection, so N clones run concurrently with no producer stage in front of them.

horus-runtimeYAMLuv
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Fan-out, Map and Gather

A minimal Horus showcase of the declarative map construct. A producer stage splits a collection into batches, the map block fans a stage out over every batch, and a gather stage collects the results.

horus-runtimeYAMLuv
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Programmatic Dynamic DAG

A Horus showcase of the runtime DAG-mutation API. A planning stage reads its data, then adds one processing stage per discovered group plus a fan-in stage, all from inside its own function.

horus-runtimePythonuv
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Subworkflow Reuse

A Horus showcase of the subworkflow construct. A sub block carries a complete child workflow, and a YAML anchor instantiates the same two-stage body twice under different prefixes.

horus-runtimeYAMLuv
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Published by the community

Frozen, versioned releases published to Temple Compute OS by the people running them: ready to clone and run as-is.

Lacuna + AutoDock Vina DockingTemple Compute6 tasks
Lacuna Cryptic Pocket DiscoveryTemple Compute2 tasks
AutoDock Vina DockingTemple Compute3 tasks
Boltz2 Virtual ScreeningTemple Compute3 tasks
BioExcel Membrane MD Analysis - GABA-gated Chloride Channel (A023K)Temple Compute12 tasks
BioExcel Autoencoder - MD Trajectory Analysis with Machine LearningTemple Compute16 tasks
BioExcel HADDOCK Antibody-Antigen Protein-Protein DockingTemple Compute80 tasks
BioExcel Structure Checking - 1Z83 (AK1A)Temple Compute20 tasks
BioExcel CMIP - Classical Molecular Interaction PotentialsTemple Compute29 tasks
BioExcel FlexServ - Protein Conformational Dynamics (1A32)Temple Compute48 tasks
BioExcel GoDMD - Adenylate Kinase Conformational TransitionTemple Compute8 tasks
BioExcel FlexDyn - Protein Flexibility and Dynamics AnalysisTemple Compute43 tasks
BioExcel AMBER ABC Setup - Drew-Dickerson Dodecamer DNATemple Compute26 tasks
BioExcel DNA Helical Parameters AnalysisTemple Compute70 tasks
BioExcel AMBER Constant pH MD Setup - BPTI 6PTITemple Compute16 tasks
BioExcel AMBER MD Setup - Protein-Ligand Complex (T4 Lysozyme 3HTB + JZ4)Temple Compute30 tasks
BioExcel Virtual Screening - Protein-Ligand Docking with fpocket (p38α / Imatinib)Temple Compute14 tasks
Virtual Screening - Protein-Ligand Docking via EBI PDBe API (p38-alpha / Dasatinib)Temple Compute12 tasks
BioExcel Virtual Screening - Protein-Ligand Docking - Cluster90 Binding SiteTemple Compute14 tasks
PMX Mutation Free Energy Calculations - Staphylococcal nuclease I10ATemple Compute23 tasks
BioExcel MD Setup - Protein-Ligand Complex (3HTB + JZ4)Temple Compute35 tasks
BioExcel AMBER MD Setup - Lysozyme 1AKITemple Compute23 tasks
BioExcel Ligand ParameterizationTemple Compute4 tasks
BioExcel MD Setup - Lysozyme 1AKITemple Compute17 tasks