Gaussian Elf
Generate electron-localization-function (ELF) cube files, a VMD three-dimensional isosurface image, and two-dimensional Multiwfn/Matplotlib plane maps from Gaussian formatted checkpoint (.fch) files. Use for Gaussian FCH ELF analysis and plots.
Install
$ agentstack add skill-nanhuai-x-gaussian-molecule-workflow-gaussian-elf ✓ 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.
Verified badge
Passed review? Show it. Paste this badge into your README, it links to the public security report.
Links to your public security report.[](https://agentstack.voostack.com/security/report/skill-nanhuai-x-gaussian-molecule-workflow-gaussian-elf) Reliability & compatibility
Declared compatibility
Compatibility is declared by the source manifest. End-to-end runtime verification is coming, see below.
We're building live execution health for every listing: tool-call success rate, median latency, uptime, and last-checked timestamps, measured, not self-reported. It isn't live yet, so we don't show numbers we can't stand behind.
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Gaussian ELF analysis
Use this skill for .fch files when the desired outputs are an ELF volume and standard two-dimensional ELF maps.
Preconditions
- Use
fch/.fchas input andoutput//as the final destination. - Locate Multiwfn with
MULTIWFN_BIN, thenPATH, then a path supplied by the user. VMD/Pillow are required when the 3D image is requested. - NumPy and Matplotlib are required for the 2D maps; Pillow is required for PNG verification/conversion.
- Do not alter the user's repository or global
settings.ini.
Workflow
Run the bundled ELF exporter from the analysis folder:
python /scripts/run_elf.py --input fch --output outputUse the bundled assets/elf.txt; do not depend on the original project layout.
- Make an isolated temporary directory for each molecule and log Multiwfn output to
output//. - Run the established Multiwfn ELF export sequence. Confirm a newly generated
elf.cub, then place it at_ELF.cub. - Create a temporary copy of the Multiwfn
settings.iniif silent DISLIN PNG output or a customgraph2Dsizeis required. Point the run at that temporary configuration and remove it after successful collection; never permanently editsettings.ini. - Generate the default XY maps: color-filled and shaded with projection. Save them as
_ELF_fill_xy.pngand_ELF_shaded+proj_xy.png. - If VMD is requested, render the cube as
_ELF.png. Confirm that the cube, 3D PNG, and default 2D PNG files are new and readable. Keep style, plane, offset, and plot size in the molecule log.
Variants and failures
- Accept explicit
xy,xz,yz, or a three-atom plane, plus offset and style parameters; retain the two default XY images unless the user asks otherwise. - If
plane.txtor a required PNG is not produced, stop, preserve the log, and report the exact missing-output issue. Do not reuse a previous plane file or image. - Summarize one ELF cube, one optional VMD 3D PNG, and the requested 2D PNG maps per molecule and keep terminal output quiet during long runs.
Source & license
This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.
- Author: Nanhuai-X
- Source: Nanhuai-X/gaussian-molecule-workflow
- 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.