Agent skill

Siesta

Generate and manage SIESTA DFT calculations. An agent skill from Hello-QM/catgo-LRG.

AGPL-3.0Auto-check passed

Install Siesta

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill siesta -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG siesta --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/siesta .claude/skills/siesta && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Paste into Claude Code

Install the "siesta" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/siesta into .claude/skills/siesta/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "siesta", then confirm the skill loads.

Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

$skill-installer

$skill-installer install https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/siesta

Type this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill siesta -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG siesta --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/siesta .agents/skills/siesta && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "siesta" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/siesta into .agents/skills/siesta/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "siesta", then confirm the skill loads.

Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill siesta -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG siesta --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/siesta .cursor/skills/siesta && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "siesta" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/siesta into .cursor/skills/siesta/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "siesta", then confirm the skill loads.

Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

gemini skills install

$ gemini skills install https://github.com/Hello-QM/catgo-LRG.git --path .claude/skills/siesta

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill siesta -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG siesta --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/siesta .gemini/skills/siesta && rm -rf skills-src

Use ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.

Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/

Paste into Gemini CLI

Install the "siesta" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/siesta into .gemini/skills/siesta/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "siesta", then confirm the skill loads.

Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG siesta

Installs for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill siesta -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/siesta .github/skills/siesta && rm -rf skills-src

Use ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.

GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/

Paste into GitHub Copilot

Install the "siesta" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/siesta into .github/skills/siesta/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "siesta", then confirm the skill loads.

GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill siesta -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG siesta --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/siesta .opencode/skills/siesta && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "siesta" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/siesta into .opencode/skills/siesta/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "siesta", then confirm the skill loads.

OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

Facts

Skill name: siesta
GitHub stars: 205
Token cost: ~1k tokens
SKILL.md length: 271 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

Generate and manage SIESTA DFT calculations. An agent skill from Hello-QM/catgo-LRG.

Works in 3 steps: Verify structure → Create workflow → Add SIESTA task via shell
The user requests SIESTA
SKILL.md covers When to Use, Prerequisites, Workflow Steps and Input File Template — SCF, plus 3 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Siesta is an agent skill from Hello-QM/catgo-LRG. Generate and manage SIESTA DFT calculations. Use when the user requests SIESTA, numeric atomic orbital (NAO) DFT, or linear-scaling DFT for large systems.

Its SKILL.md is about 1k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts. Compatibility notes: Requires SIESTA installed on the HPC target. Pseudopotential files (.psf or .psml) must be available for all elements.

The repository describes itself as: AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission… The licence is AGPL-3.0.

When your agent uses it

The user requests SIESTA
Numeric atomic orbital (NAO) DFT
Linear-scaling DFT for large systems

Example prompts

“/siesta”

Requirements

Compatibility (from SKILL.md): Requires SIESTA installed on the HPC target. Pseudopotential files (.psf or .psml) must be available for all elements.

Workflow steps

3 steps, taken from the step headings in SKILL.md.

Verify structure
Create workflow
Add SIESTA task via shell

What it can do on your machine

Read from SKILL.md and the folder at commit fd6291b. It shows what the files ask for, not the result of running them.

Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
No scripts in the folder and no shell commands in SKILL.md.
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md.
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Compatibility
Requires SIESTA installed on the HPC target. Pseudopotential files (.psf or .psml) must be available for all elements.
From compatibility in the SKILL.md frontmatter.

Context cost

Siesta loads about 1k tokens when it runs. Until then it costs about 40 tokens; SKILL.md has 271 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~40
When it runs · the whole SKILL.md, loaded when a task matches: ~1k

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.

SKILL.md

The full file from Hello-QM/catgo-LRG at commit fd6291b, republished under its AGPL-3.0 licence (© Hello-QM). 271 words, ~1,001 tokens.

Download SKILL.mdSave it as .claude/skills/siesta/SKILL.md (or your agent's skills folder).

name: siesta
description: Generate and manage SIESTA DFT calculations. Use when the user requests SIESTA, numeric atomic orbital (NAO) DFT, or linear-scaling DFT for large systems.
compatibility: Requires SIESTA installed on the HPC target. Pseudopotential files (.psf or .psml) must be available for all elements.

SIESTA

When to Use

User explicitly requests SIESTA
User needs linear-scaling O(N) DFT for very large systems (1000+ atoms)
User wants numeric atomic orbital (NAO) basis sets
User needs TDDFT or electron transport (TranSIESTA)

Prerequisites

SIESTA binary accessible on HPC (siesta --version)
Pseudopotentials available (.psf or .psml format)
Structure loaded in viewer — verify with catgo_view(action="get_state")

Workflow Steps

1. Verify structure

catgo_view(action="get_state")

2. Create workflow

catgo_workflow_engine(action="create", params={"name": "SIESTA relaxation"})

3. Add SIESTA task via shell

CatGo does not yet have a native SIESTA engine. Use task_type: "shell".

catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "shell",
  "name": "siesta_relax",
  "command": "siesta < input.fdf > siesta.out 2>&1",
  "input_files": {
    "input.fdf": "<FDF input content>",
    "Si.psf": "{{pseudo_dir}}/Si.psf"
  },
  "system_name": "Si_bulk"
})

When a @register_engine("siesta") is added, use task_type: "geo_opt" with software: "siesta".

Input File Template — SCF

SystemName    TiO2_rutile
SystemLabel   tio2

NumberOfAtoms   <natoms>
NumberOfSpecies <nspecies>

%block ChemicalSpeciesLabel
  1  22  Ti
  2   8  O
%endblock ChemicalSpeciesLabel

PAO.BasisSize     DZP
PAO.EnergyShift   100 meV

LatticeConstant   1.0 Ang
%block LatticeVectors
  <a1x> <a1y> <a1z>
  <a2x> <a2y> <a2z>
  <a3x> <a3y> <a3z>
%endblock LatticeVectors

AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
  <x> <y> <z>  <species_index>
%endblock AtomicCoordinatesAndAtomicSpecies

# Mesh and K-points
MeshCutoff        300 Ry
%block kgrid_Monkhorst_Pack
  <k1>  0  0  0.0
  0  <k2>  0  0.0
  0  0  <k3>  0.0
%endblock kgrid_Monkhorst_Pack

# SCF
MaxSCFIterations  200
DM.MixingWeight   0.1
DM.Tolerance      1.0d-4
XC.functional     GGA
XC.authors        PBE

# Electronic temperature
ElectronicTemperature  300 K

Relaxation Parameters

Add for geometry optimization:

MD.TypeOfRun      CG           # Conjugate gradient
MD.NumCGsteps     200
MD.MaxForceTol    0.02 eV/Ang
MD.VariableCell   .false.      # .true. for bulk cell optimization

For slabs, constrain atoms via %block GeometryConstraints.

Parameter Guidance

Parameter	Typical value	Notes
PAO.BasisSize	SZ / DZ / DZP / TZP	Single/double/triple-zeta + polarization
PAO.EnergyShift	50-200 meV	Basis confinement; lower = more diffuse, more accurate
MeshCutoff	200-400 Ry	Real-space grid fineness; 300 Ry usually sufficient
DM.MixingWeight	0.05-0.3	SCF mixing; lower for metals/difficult convergence
DM.Tolerance	1.0d-4	Density matrix convergence criterion
MaxSCFIterations	200	Increase for difficult systems

Common Pitfalls

MeshCutoff in Ry, not eV — 300 Ry = 4082 eV. Do not confuse with plane-wave cutoff.
Basis set quality — SZ is fast but inaccurate; DZP is the practical minimum for publishable results
Ghost atoms — PAO.EnergyShift too large can cause basis-set superposition error (BSSE)
Pseudopotential format — use .psf (Siesta native) or .psml (PSML standard). Not UPF.
Linear scaling — enable with SolutionMethod OrderN only for >1000 atoms with a gap. Metals need diagonalization.
Coordinate format — verify AtomicCoordinatesFormat matches your data (Ang vs Fractional vs Bohr)
Memory for diagonalization — large systems with SolutionMethod diagon need significant memory; consider OrderN or parallelization

Files

Just SKILL.md in .claude/skills/siesta of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Siesta next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Siesta compared with similar skills
Skill	Stars	Used in	Tokens	Auto-check	Licence	Repo updated
Siesta this skillHello-QM/catgo-LRG	205	—	~1k	Automated safety check: Pass	AGPL-3.0	16 days ago
Eol Resistor Calculatorsickn33/agentic-awesome-skills	47k	1 repos	~3.5k	Automated safety check: Pass	MIT	today
Dft Siestajinzhezenggroup/computational-chemistry-agent-skills	148	—	~591	Automated safety check: Pass	MIT	today
Metric Calculatorjeremylongshore/tons-of-skills-marketplace	2.8k	—	~563	Automated safety check: Pass	MIT	today
Retention Calculatorjeremylongshore/tons-of-skills-marketplace	2.8k	—	~573	Automated safety check: Pass	MIT	today
Throughput Calculatorjeremylongshore/tons-of-skills-marketplace	2.8k	—	~577	Automated safety check: Pass	MIT	today

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Questions about Siesta

What does Siesta do?

Generate and manage SIESTA DFT calculations. An agent skill from Hello-QM/catgo-LRG. Siesta is an agent skill from Hello-QM/catgo-LRG. Generate and manage SIESTA DFT calculations.

When should I use Siesta?

Siesta fits situations like: the user requests SIESTA; numeric atomic orbital (NAO) DFT; linear-scaling DFT for large systems.

How do I install Siesta in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill siesta -a claude-code`. Or copy the skill folder (.claude/skills/siesta in Hello-QM/catgo-LRG) into .claude/skills/siesta in your project. Claude Code loads it when a task matches its description.

How do I install Siesta in Codex?

Run `npx skills add Hello-QM/catgo-LRG --skill siesta -a codex`. Or copy the skill folder (.claude/skills/siesta in Hello-QM/catgo-LRG) into .agents/skills/siesta in your project. Codex loads it when a task matches its description.

Can I use Siesta in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add Hello-QM/catgo-LRG --skill siesta -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/siesta, .gemini/skills/siesta, .github/skills/siesta and .opencode/skills/siesta in your project.

What does Siesta need to run?

SKILL.md names no scripts, command-line tools or credentials: Siesta is instructions for the agent only. Compatibility (from SKILL.md): Requires SIESTA installed on the HPC target. Pseudopotential files (.psf or .psml) must be available for all elements. .

Does Siesta access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.

Is Siesta safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.

What licence does Siesta use?

Siesta is published under the AGPL-3.0 licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Siesta use?

About 1k tokens (SKILL.md is roughly 4k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Siesta?

Skills that share tags, products or a category with Siesta: Eol Resistor Calculator (sickn33/agentic-awesome-skills, 47k stars), Dft Siesta (jinzhezenggroup/computational-chemistry-agent-skills, 148 stars), Metric Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars) and Retention Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Siesta?

Hello-QM (a GitHub user) maintains it in Hello-QM/catgo-LRG, which has 205 GitHub stars. The repository holds 75 skills in this directory. The repository was last updated on September 22, 2026.

Source: Hello-QM/catgo-LRG on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Siesta

Facts

At a glance

What it does

When your agent uses it

Example prompts

Requirements

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Compatibility

Context cost

Safety

SKILL.md

SIESTA

When to Use

Prerequisites

Workflow Steps

1. Verify structure

2. Create workflow

3. Add SIESTA task via shell

Input File Template — SCF

Relaxation Parameters

Parameter Guidance

Common Pitfalls

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Questions about Siesta