Frequently Asked Questions#
General#
How do I get started?#
For installation instructions, check the installation guide. For a quick working example, see the User Guide. For detailed API usage, refer to the API documentation.
If your question is not answered here, please submit a Github Issue.
What hardware does this support?#
ALCHEMI Toolkit runs on:
CUDA-capable NVIDIA GPUs (Compute Capability 8.0+, i.e. A100 and newer)
CPU execution via NVIDIA Warp (x86 and ARM, including Apple Silicon)
For best performance, we recommend CUDA 12+ with driver version 570.xx or newer. See the installation guide for full prerequisites.
Dynamics & Simulation#
How do I compute neighbor lists during a simulation?#
Register a NeighborListHook on your dynamics
engine. The hook recomputes neighbors at the BEFORE_COMPUTE stage of every
step (with optional Verlet-skin buffering to skip redundant rebuilds). See the
dynamics hooks user guide and the
custom hook example for a full
walkthrough.
How do I run a distributed (multi-GPU) pipeline?#
Chain dynamics stages with the | operator to build a
DistributedPipeline, then launch with torchrun.
See the distributed pipeline API docs
and the
distributed pipeline example
for a complete multi-rank setup.
Models#
How do I download and use a MACE checkpoint?#
Use MACEWrapper.from_checkpoint()
with either a foundation-model name (e.g. "medium-0b2") or a local .pt
path. The method handles downloading automatically. For a full simulation
example, see the
MACE NVT example and the
models user guide.
Interoperability#
How do I convert from ASE Atoms to nvalchemi?#
Use AtomicData.from_atoms() to
convert an ase.Atoms object into an AtomicData graph. ASE integer tags are
automatically mapped to AtomCategory values. See the
ASE integration example for a
round-trip workflow (ASE -> nvalchemi -> ASE).