ALCHEMI Toolkit is a Python framework that uses GPUs to run atomic simulations and train machine-learned models for chemistry and materials science. Researchers and developers use it for molecular dynamics, geometry relaxation, and model training across one or multiple GPUs. Its catalogue add-ons guide coding agents in using the toolkit’s APIs and repository conventions.
Getting it into your agent
One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.
npx skills add NVIDIA/nvalchemi-toolkit --skill nvalchemi-zarr-perfgit clone --depth 1 https://github.com/NVIDIA/nvalchemi-toolkitWrote this? Show the measurements
A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.
[](https://agentmods.dev/skills/nvidia/nvalchemi-toolkit/nvalchemi-zarr-perf)<a href="https://agentmods.dev/skills/nvidia/nvalchemi-toolkit/nvalchemi-zarr-perf"><img src="https://agentmods.dev/badge/skills/nvidia/nvalchemi-toolkit/nvalchemi-zarr-perf/github.svg" alt="Measured on agentmods" height="20"></a>Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.
<a href="https://agentmods.dev/skills/nvidia/nvalchemi-toolkit/nvalchemi-zarr-perf"><img src="https://agentmods.dev/badge/skills/nvidia/nvalchemi-toolkit/nvalchemi-zarr-perf.svg" alt="Reviewed on agentmods" width="80" height="20"></a>- NVIDIA SkillSpector warn
SkillSpector: 5 findings, up to medium
These are SkillSpector’s own severities. On a checked sample its high-severity flags on skills were ~96% false positives — a documented command, a public API, a “never do X” rule — so we show them as a caution to read, not a verdict. Why →
- medium Tool Misuse · line 62 Tool defaults are unsafe or overly permissive (e.g. disabled TLS verification, no authentication, world-writable permissions). Unsafe defaults widen the attack surface.Fix: Override unsafe defaults with secure settings (verify=True, auth required, restrictive permissions). Review and harden all tool configurations.
- medium Tool Misuse · line 111 Tool defaults are unsafe or overly permissive (e.g. disabled TLS verification, no authentication, world-writable permissions). Unsafe defaults widen the attack surface.Fix: Override unsafe defaults with secure settings (verify=True, auth required, restrictive permissions). Review and harden all tool configurations.
- medium Tool Misuse · line 250 Tool defaults are unsafe or overly permissive (e.g. disabled TLS verification, no authentication, world-writable permissions). Unsafe defaults widen the attack surface.Fix: Override unsafe defaults with secure settings (verify=True, auth required, restrictive permissions). Review and harden all tool configurations.
- medium Tool Misuse · line 265 Tool defaults are unsafe or overly permissive (e.g. disabled TLS verification, no authentication, world-writable permissions). Unsafe defaults widen the attack surface.Fix: Override unsafe defaults with secure settings (verify=True, auth required, restrictive permissions). Review and harden all tool configurations.
- medium Tool Misuse · line 272 Tool defaults are unsafe or overly permissive (e.g. disabled TLS verification, no authentication, world-writable permissions). Unsafe defaults widen the attack surface.Fix: Override unsafe defaults with secure settings (verify=True, auth required, restrictive permissions). Review and harden all tool configurations.
What it costs to keep this loaded
Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.
| Model | Per session | Once invoked |
|---|---|---|
| Fable 5.1 | $0.00089 | $0.02329 |
| Opus 5 | $0.00044 | $0.01164 |
| Sonnet 5 | $0.00018 | $0.00466 |
| Haiku 4.5 | $0.00009 | $0.00233 |
Grade A, and why
nvalchemi-zarr-perf scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 10d ago.
A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.
Nothing flagged
None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.
How it starts
The opening of the file, as written. The whole thing — 281 lines — stays where its author put it; the contents beside it link to each section on GitHub.
Zarr DataLoader Performance Tuning
Use this skill when optimizing nvalchemi Zarr reads or writing stores that will later be read through the nvalchemi DataLoader.
Overview
The pipeline has clean ownership boundaries:
Reader: storage I/O only. Returns raw CPU tensor dictionaries plus metadata.Dataset: validation, optional validation skipping, device transfer, and async prefetch orchestration. Its canonical explicit batch API isload_batches(batch_index_lists).DataLoader: sampler/batch iteration, fused prefetch, stream usage, and batch construction.MultiDataset: global index composition over multiple Datasets while routingload_batchesrequests to child datasets.Sampler/batch_sampler: semantic sample order and batch membership. Do not rely on sampler windows to optimize storage I/O.
Reader public methods:
reader.read(index): one sample.reader.read_many(indices): many samples, returned in the request order.
Reader backend hooks:
_load_sample(index): implement for simple single-sample formats._load_many_samples(indices): implement for batch-optimized formats.__len__(): total logical samples.
The base Reader owns metadata finalization and optional pinned memory. Index
validity is the concrete reader's responsibility. AtomicDataZarrReader supports
negative logical indices, maps through the active sample mask, and implements
_load_many_samples as the fast path.
Recommended DataLoader setup
from nvalchemi.data.datapipes import (
AtomicDataZarrReader,
Dataset,
DataLoader,
)
reader = AtomicDataZarrReader("store.zarr")
dataset = Dataset(
reader,
device="cuda",
num_workers=1, # 1 is enough; concurrent Zarr reads contend
skip_validation=True, # safe when store was written by the toolkit
)
loader = DataLoader(
dataset,
batch_size=64,
shuffle=True,
prefetch_factor=16, # up to 64 * 16 = 1024 indices per backend read
num_streams=2,
use_streams=True,
pin_memory=True, # request pinned CPU tensors from the reader
)
What this file has done since we first saw it
Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.
- 10d ago First seen · 281 lines · 89 tokens per session scan A 72abaccae56f
nvalchemi-zarr-perf is a skill published in the GitHub repository NVIDIA/nvalchemi-toolkit (159 stars, last pushed 6d ago), licensed Apache-2.0. It adds 89 tokens to every session and 2,329 once invoked, about $0.0004 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.
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