Agent skill

Dftbplus

Generate and manage DFTB+ calculations. An agent skill from Hello-QM/catgo-LRG.

AGPL-3.0Auto-check passed

Install Dftbplus

skills CLI

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

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG dftbplus --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/dftbplus .claude/skills/dftbplus && 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 "dftbplus" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/dftbplus into .claude/skills/dftbplus/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dftbplus", 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/dftbplus

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 dftbplus -a codex

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG dftbplus --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/dftbplus .agents/skills/dftbplus && 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 "dftbplus" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/dftbplus into .agents/skills/dftbplus/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dftbplus", 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 dftbplus -a cursor

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

GitHub CLI

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

--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 dftbplus -a gemini-cli

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

GitHub CLI

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

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 dftbplus -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/dftbplus .github/skills/dftbplus && 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 "dftbplus" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/dftbplus into .github/skills/dftbplus/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dftbplus", 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 dftbplus -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 dftbplus --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/dftbplus .opencode/skills/dftbplus && 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 "dftbplus" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/dftbplus into .opencode/skills/dftbplus/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "dftbplus", 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: dftbplus
GitHub stars: 205
Token cost: ~1.1k tokens
SKILL.md length: 321 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 DFTB+ calculations. An agent skill from Hello-QM/catgo-LRG.

Works in 3 steps: Verify structure → Create workflow → Add DFTB+ task via shell
The user requests DFTB+
SKILL.md covers When to Use, Prerequisites, Workflow Steps and Input File Template — SCC-DFTB…, plus 5 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Dftbplus is an agent skill from Hello-QM/catgo-LRG. Generate and manage DFTB+ calculations. Use when the user requests DFTB+, tight-binding DFT, SCC-DFTB, or needs fast approximate DFT for large systems or MD.

Its SKILL.md is about 1.1k 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 DFTB+ installed on the HPC target. Slater-Koster parameter files must be available (e.g., 3ob, matsci, mio sets from dftb.org).

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 DFTB+
Tight-binding DFT
Needs fast approximate DFT for large systems

Example prompts

“/dftbplus”

Requirements

Compatibility (from SKILL.md): Requires DFTB+ installed on the HPC target. Slater-Koster parameter files must be available (e.g., 3ob, matsci, mio sets from dftb.org).

Workflow steps

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

Verify structure
Create workflow
Add DFTB+ 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 DFTB+ installed on the HPC target. Slater-Koster parameter files must be available (e.g., 3ob, matsci, mio sets from dftb.org).
From compatibility in the SKILL.md frontmatter.

Context cost

Dftbplus loads about 1.1k tokens when it runs. Until then it costs about 42 tokens; SKILL.md has 321 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~42
When it runs · the whole SKILL.md, loaded when a task matches: ~1.1k

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). 321 words, ~1,089 tokens.

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

name: dftbplus
description: Generate and manage DFTB+ calculations. Use when the user requests DFTB+, tight-binding DFT, SCC-DFTB, or needs fast approximate DFT for large systems or MD.
compatibility: Requires DFTB+ installed on the HPC target. Slater-Koster parameter files must be available (e.g., 3ob, matsci, mio sets from dftb.org).

DFTB+

When to Use

User explicitly requests DFTB+ or tight-binding DFT
User needs fast DFT-level calculations for large systems (1000-10000 atoms)
User wants SCC-DFTB molecular dynamics at DFT accuracy
User needs a quick pre-screening before expensive DFT
User has Slater-Koster parameters available for the elements of interest

Prerequisites

DFTB+ binary accessible on HPC (dftb+ --version)
Slater-Koster files available (3ob for organic/bio, matsci for inorganic, mio for general)
Structure loaded in viewer — verify with catgo_view(action="get_state")
Confirm SK parameter coverage for all elements in the structure

Workflow Steps

1. Verify structure

catgo_view(action="get_state")

2. Create workflow

catgo_workflow_engine(action="create", params={"name": "DFTB+ optimization"})

3. Add DFTB+ task via shell

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

catgo_workflow_engine(action="add_task", params={
  "workflow_id": "wf_xxx",
  "task_type": "shell",
  "name": "dftb_relax",
  "command": "dftb+ > dftb.out 2>&1",
  "input_files": {
    "dftb_in.hsd": "<HSD input content>",
    "geo.gen": "<geometry in GEN format>"
  },
  "system_name": "MoS2_relax"
})

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

Input File Template — SCC-DFTB SCF

Geometry = GenFormat {
  <<< geo.gen
}

Driver = {}

Hamiltonian = DFTB {
  Scc = Yes
  SccTolerance = 1e-5
  MaxSccIterations = 200

  SlaterKosterFiles = Type2FileNames {
    Prefix = "/path/to/skfiles/3ob-3-1/"
    Separator = "-"
    Suffix = ".skf"
  }

  MaxAngularMomentum {
    Ti = "d"
    O  = "p"
  }

  KPointsAndWeights = SupercellFolding {
    <k1> 0 0
    0 <k2> 0
    0 0 <k3>
    0.0 0.0 0.0
  }

  Filling = Fermi {
    Temperature [K] = 300
  }
}

Options {
  WriteDetailedOut = Yes
}

Analysis {
  CalculateForces = Yes
}

Relaxation Input

Replace Driver = {} with:

Driver = ConjugateGradient {
  MaxForceComponent = 1e-3   # Ha/Bohr (~0.05 eV/Ang)
  MaxSteps = 500
  LatticeOpt = No            # Yes for bulk cell optimization
}

GEN Format (Geometry File)

<natoms> S                    # S=supercell (periodic), C=cluster
Ti O                          # Element labels
1  1  0.000  0.000  0.000     # index, type, x, y, z (Angstrom or Bohr)
2  2  1.479  1.479  0.000
0.0 0.0 0.0                   # Origin
<a1x> <a1y> <a1z>             # Lattice vectors (only for S type)
<a2x> <a2y> <a2z>
<a3x> <a3y> <a3z>

Parameter Guidance

Parameter	Typical value	Notes
SccTolerance	1e-5	SCC charge convergence; tighten for forces
MaxAngularMomentum	Per element	Must match SK files (s/p/d/f)
SlaterKosterFiles	3ob / matsci / mio	Check element coverage at dftb.org
MaxForceComponent	1e-3 Ha/Bohr	~0.05 eV/Ang; 1e-4 for high accuracy
Filling Temperature	300 K	Electronic smearing; increase for metals

Slater-Koster Parameter Sets

Set	Elements	Best for
3ob-3-1	H, C, N, O, S, P, Zn, ...	Organic, biochemistry
matsci-0-3	Si, Ge, C, ...	Semiconductors, materials
mio-1-1	H, C, N, O, S, P	General organic
tiorg-0-1	Ti, C, H, N, O, S	TiO2 + organics

Common Pitfalls

Missing SK files — DFTB+ silently produces wrong results if SK files are incomplete. Verify all element pairs exist.
MaxAngularMomentum mismatch — must exactly match what the SK file provides (check SK file header)
No SK files for element pair — DFTB+ cannot treat arbitrary element combinations. Check dftb.org/parameters.
Units — DFTB+ uses atomic units internally (Bohr, Hartree). GEN files use Angstrom by default.
Dispersion missing — add Dispersion = DftD3 {} for van der Waals systems
Spin polarization — add SpinPolarisation = Colinear { ... } for magnetic systems; not all SK sets support it

Files

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

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Dftbplus 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.

Dftbplus compared with similar skills
Skill	Stars	Used in	Tokens	Auto-check	Licence	Repo updated
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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
CalculatorCode-and-Sorts/awesome-copilot-agents	579	1 repos	~470	Automated safety check: Pass	MIT	5 mo ago

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Questions about Dftbplus

What does Dftbplus do?

Generate and manage DFTB+ calculations. An agent skill from Hello-QM/catgo-LRG. Dftbplus is an agent skill from Hello-QM/catgo-LRG. Generate and manage DFTB+ calculations.

When should I use Dftbplus?

Dftbplus fits situations like: the user requests DFTB+; tight-binding DFT; needs fast approximate DFT for large systems.

How do I install Dftbplus in Claude Code?

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

How do I install Dftbplus in Codex?

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

Can I use Dftbplus 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 dftbplus -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/dftbplus, .gemini/skills/dftbplus, .github/skills/dftbplus and .opencode/skills/dftbplus in your project.

What does Dftbplus need to run?

SKILL.md names no scripts, command-line tools or credentials: Dftbplus is instructions for the agent only. Compatibility (from SKILL.md): Requires DFTB+ installed on the HPC target. Slater-Koster parameter files must be available (e.g., 3ob, matsci, mio sets from dftb.org). .

Does Dftbplus 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 Dftbplus 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 Dftbplus use?

Dftbplus 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 Dftbplus use?

About 1.1k tokens (SKILL.md is roughly 4.4k 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 Dftbplus?

Skills that share tags, products or a category with Dftbplus: Eol Resistor Calculator (sickn33/agentic-awesome-skills, 47k stars), Metric Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars), Retention Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars) and Throughput 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 Dftbplus?

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 Dftbplus

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

DFTB+

When to Use

Prerequisites

Workflow Steps

1. Verify structure

2. Create workflow

3. Add DFTB+ task via shell

Input File Template — SCC-DFTB SCF

Relaxation Input

GEN Format (Geometry File)

Parameter Guidance

Slater-Koster Parameter Sets

Common Pitfalls

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Questions about Dftbplus