skill-internscience-chemclaw-gjf-to-xyz · by — No reviews yet
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Install
$ agentstack add skill-internscience-chemclaw-gjf-to-xyz ✓ scanned · ✓ verified — works with Claude Code, Cursor, and more.
Security review
✓ PassedNo issues found. Passed automated security review. · v0.1.0 How review works →
- ✓ Prompt-injection patterns
- ✓ Secret / credential exfiltration
- ✓ Dangerous shell & filesystem operations
- ✓ Untrusted network calls
- ✓ Known-malicious package signatures
What it can access
- ✓ Network access No
- ✓ Filesystem access No
- ✓ Shell / process execution No
- ✓ Environment & secrets No
- ✓ Dynamic code execution No
From automated source analysis of v0.1.0. “Used” means the capability is present in the source — more access means more to trust, not that it’s unsafe.
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GJF to XYZ Converter
Convert Gaussian gjf files to XYZ format. Supports single file conversion and batch processing.
Quick Start
Command Line
# Single file conversion
python scripts/gjf2xyz.py input.gjf
# Specify output file
python scripts/gjf2xyz.py input.gjf -o output.xyz
# Batch conversion
python scripts/gjf2xyz.py ./gjf_directory/ -o ./xyz_directory/Python API
from scripts.gjf2xyz import convert_gjf_to_xyz, batch_convert
# Convert single file
output_path = convert_gjf_to_xyz("molecule.gjf", "molecule.xyz")
# Batch conversion
converted_files = batch_convert("./gjf_files/", "./xyz_files/")File Formats
Input: GJF (Gaussian Input)
%chk=molecule.chk
# hf/3-21g
Title Card Required
0 1
C 2.21210000 0.98250000 -0.58720000
H 2.46010000 0.50290000 0.38600000
...Output: XYZ
56
Title Card Required
C 2.21210000 0.98250000 -0.58720000
H 2.46010000 0.50290000 0.38600000
...Features
- Extracts atomic coordinates from Gaussian gjf files
- Preserves element symbols and coordinates
- Extracts title from gjf file
- Handles connectivity section (ignored in output)
- Batch processing support
- Automatic output naming
Notes
- XYZ format contains only element symbol and coordinates
- Charge and multiplicity information is not preserved in XYZ
- Connectivity information is ignored during conversion
Source & license
This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.
- Author: InternScience
- Source: InternScience/ChemClaw
- License: MIT
Install and usage instructions live in the source repository linked above.
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Versions
- v0.1.0 Imported from the upstream source.