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Programming, frameworks, implementation, frontend, backend, and app development
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Showing 11,689–11,712 of 65,763 skills
- StructureUse when the user asks to build, modify, or prepare atomic structures: slabs, adsorbates, supercells, doping, defects, or fetching from databases.Votes: 0GitHub stars: 204
- OptORCA geometry optimization. Handles method/basis selection, dispersion corrections, solvent models, and convergence settings.Votes: 0GitHub stars: 204
- Neb TsORCA NEB-TS transition state search. Requires reactant and product structures. Handles NEB parameters, image count, and CI-NEB settings.Votes: 0GitHub stars: 204
- FreqORCA frequency calculation. Computes vibrational frequencies, IR intensities, zero-point energy, and thermochemistry at specified temperature/pressure.Votes: 0GitHub stars: 204
- OrcaRoutes ORCA calculation requests to opt, neb_ts, or freq sub-skills. Enforces ORCA-specific policies for method, basis set, charge, and multiplicity.Votes: 0GitHub stars: 204
- DataRoute data processing requests to the appropriate tool. Covers format conversion (dpdata, OpenBabel), structure packing (Packmol), and data manipulation.Votes: 0GitHub stars: 204
- Catgo CampaignRun a CatGo file-first md-orchestration "campaign" — a multi-step / high-throughput computational-materials study (e.g. SAA HER screening) driven from a human-readable folder + markdown tree, not the DB workflow engine. Use when the user says "跑一个 campaign", "md 模式跑", "high-throughput screening", or wants an agent-in-the-loop study with stages/funnel/analysis/report. Requires `catgo` on PATH.Votes: 0GitHub stars: 204
- Catgo Campaign LoopRun and resume the CatGo md-orchestration poll loop — delegate each poll to a subagent (keep main context lean), verify convergence by force, auto-advance each converged species per-species (pipeline, not barrier), and resume a campaign from disk after context compaction / new session. Use when driving or resuming a campaign's job-watch loop. Pairs with catgo-campaign.Votes: 0GitHub stars: 204
- CampaignDrive a file-first, agent-in-the-loop computational campaign via a folder + markdown tree (no DB). Use when the user opts out of the visual workflow engine.Votes: 0GitHub stars: 204
- Backend DoctorDiagnose and fix the CatGo backend. Use whenever the user asks to "check the backend", "diagnose the backend", "fix the backend", "why isn't X working", reports connection problems, a blank/failing UI, "router not loaded", "deps missing", or "can't reach the server". Reads GET /api/diagnostics, explains each issue from its fix_hint, auto-applies SAFE fixes (reconnect HPC, pip install a missing dep via the terminal), confirms risky actions first, and — if diagnostics itself is unreachable — te...Votes: 0GitHub stars: 204
- Mace Ni BenchmarkUse when the user asks to reproduce the Kreitz 2021 Ni surface benchmark, run the MACE Ni benchmark, or compare a machine-learning potential (MACE, CHGNet, M3GNet) against DFT-D3 surface-science references. Invokes the "UMA Catalysis Tutorial" preset (template key `uma_catalysis_screening`).Votes: 0GitHub stars: 204
- AnalysisUse when the user asks to analyze computational results: Gibbs free energy, OER/HER/CO2RR overpotentials, adsorption energy, convergence tests, DOS/d-band analysis, or Bader charge analysis.Votes: 0GitHub stars: 204
- catgo-master-routerRoute computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.Votes: 0GitHub stars: 204
- WorkflowCreate 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.Votes: 0GitHub stars: 204
- WorkflowUse when the user asks to create, build, inspect, validate, or run computational workflows, DAG pipelines, relaxation→static chains, NEB/IRC workflows, or HPC job submission flows.Votes: 0GitHub stars: 204
- Volcano PlotUse when the user asks about volcano plots, catalyst screening, activity descriptors, Sabatier principle, or comparing catalyst performance across a descriptor space.Votes: 0GitHub stars: 204
- Vasp StaticVASP single-point energy calculation. Used standalone, as a pre-step for DOS/band structure, or to evaluate energy at a fixed geometry.Votes: 0GitHub stars: 204
- Vasp RelaxVASP geometry optimization (relaxation). Handles bulk, slab, and adsorbate-on-slab scenarios with correct ISIF, frozen layers, and convergence settings.Votes: 0GitHub stars: 204
- Vasp MdAb initio molecular dynamics (AIMD) with VASP. NVT/NVE ensembles, temperature control, trajectory analysis.Votes: 0GitHub stars: 204
- Vasp FreqVASP vibrational frequency calculation. Compute ZPE and thermodynamic corrections. Handles frozen atoms for slab systems with multiple freeze modes.Votes: 0GitHub stars: 204
- Vasp DosDensity of states (DOS) workflow in VASP. Three-step process for accurate total and projected DOS, d-band center analysis.Votes: 0GitHub stars: 204
- Vasp BandVASP band structure calculation. Two-step workflow with SCF charge density followed by non-SCF band calculation along high-symmetry k-path.Votes: 0GitHub stars: 204
- Troubleshoot WorkflowDiagnose and fix CatGo workflow engine errors including HPC connection failures, missing POTCARs, stuck tasks, and REMOTE_ERROR states.Votes: 0GitHub stars: 204
- Troubleshoot VaspDiagnose and fix common VASP errors including ZBRENT, BRMIX, EDDDAV, VERY BAD NEWS, POTCAR mismatch, and memory errors.Votes: 0GitHub stars: 204