abacustest-models

name	abacustest-models
description	ABACUS model calculations for physical properties: EOS (equation of state), band structure, DOS (density of states), elastic constants, work function, vacancy formation energy, make supercell, vibration frequency analysis, and convert VASP inputs to ABAUS inputs. Use when: user wants to calculate material properties with ABACUS. This skill provides convenient pre/post-processing workflows—automatically prepare inputs, and analyze results. IMPORTANT: Prefer this skill over manually setting up calculations.
metadata	{"openclaw":{"emoji":"🔬","requires":{"pip":["abacustest"]}}}

abacustest Models Router

Central entry point for all ABACUS model-specific calculations. This skill provides intelligent routing to specialized model documentation.

📚 Full documentation: Individual reference files in references/ directory (loaded on-demand per model)

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🎯 Quick Navigation

All 12 models with full documentation:

#	Model	prepare	post	Direct	Emoji	Description	Reference
1	eos	✅	✅	❌	📐	Equation of State (E-V curve, bulk modulus)	references/eos.md
2	band	✅	✅	❌	📊	Band structure and band gap	references/band.md
3	dos-pdos	❌	❌	✅	📈	Density of States / PDOS analysis	references/dos.md
4	elastic	✅	✅	❌	🔷	Elastic constants, mechanical properties	references/elastic.md
5	workfunc	✅	✅	❌	⚡	Work function, electrostatic potential	references/workfunc.md
7	conv	✅	✅	❌	📉	Convergence test (ecutwfc, kspacing)	references/conv.md
8	vacancy	✅	✅	❌	⭕	Vacancy formation energy	references/vacancy.md
9	supercell	❌	❌	✅	🔲	Supercell generation	references/supercell.md
10	vibration	✅	✅	❌	〰️	Vibration frequency analysis	references/vibration.md
11	vasp2abacus	❌	❌	✅	🔄	VASP → ABACUS conversion	references/vasp2abacus.md
12	aserelax	✅	✅	❌	🧘	ASE+ABACUS structure relaxation	references/aserelax.md

Legend: prepare/post = uses prepare/post subcommands | Direct = runs directly without subcommands

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🧭 How to Use

Describe Your Goal

Tell me what you want to calculate, and I'll route to the appropriate model:

User: "Calculate the EOS of Fe"
→ I'll use: EOS 📐 (load references/eos.md)

User: "Plot the band structure of Si"
→ I'll use: Band 📊 (load references/band.md)

User: "Calculate elastic constants of NaCl"
→ I'll use: Elastic 🔷 (load references/elastic.md)

Direct CLI Usage

You can also use abacustest CLI directly:

abacustest model eos prepare -j struct_dir
abacustest model band post -j calculation_dir
abacustest model eos -h  # Get help for specific model

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⚠️ Important: Before Any Calculation

1. Required Input File Structure

Most models expect prepared ABACUS input directories.

For example, if you have 3 structures to calculate, organize them like this:

project/
├── job1/
│   ├── INPUT      # ABACUS input file (calculation parameters)
│   ├── STRU       # Structure file (atomic positions, lattice)
│   ├── KPT        # K-points file (optional, can be in INPUT)
│   └── pp/        # Pseudopotentials (or symlinks to shared library)
│       ├── C.upf
│       └── O.upf
├── job2/
│   ├── INPUT
│   ├── STRU
│   └── pp/        # Can be symlinks to save space
└── job3/
    ├── INPUT
    ├── STRU
    └── pp/

Each job directory should contain:

• INPUT - Calculation parameters (calculation type, ecutwfc, kspacing, etc.)
• STRU - Atomic structure (lattice vectors, atomic positions, species)
• KPT - K-points (if not specified in INPUT)
• Pseudopotential files (.upf) and orbital files (.orb) - can be symlinks to a shared library

Tip: Use symlinks to avoid duplicating large pseudopotential/orbital files:

ln -s /path/to/pp_library/C.upf job1/pp/C.upf
ln -s /path/to/pp_library/O.upf job1/pp/O.upf

Then use -j job1 job2 job3 to specify multiple job directories.

2. Typical Workflow

Structure → Input Generation → Model Setup → Submit → Postprocess
    ↓              ↓                ↓           ↓         ↓
  CIF/POSCAR  abacustest-prepare-inputs  model X  submit  model X post

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