docs: recommend run_inference/run_simulation in new-benchmark tutorial#137
Open
lwalew wants to merge 1 commit into
Open
docs: recommend run_inference/run_simulation in new-benchmark tutorial#137lwalew wants to merge 1 commit into
lwalew wants to merge 1 commit into
Conversation
The "Adding a new benchmark" tutorial showed run_model() calling a placeholder `_compute_energies_blackbox(self.force_field, ...)`, which implicitly suggests contributors should call the force field directly. Doing so loses the behavior the library's helpers provide: support for both native mlip ForceField objects and generic ASE calculators (i.e. external/PyTorch models), batched inference, and graceful per-structure failure handling (returning None instead of crashing the run). Update the minimal example to use `run_inference`, handle None predictions, and add a dedicated "Running inference and simulations" section explaining why `run_inference`/`run_simulation` must be used instead of calling the model directly. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Description -⚠️ WIP
Updates the contribution docs, highlighting that the provided utilities for running inference and simulations should be used.
Verification
uv run sphinx-build -b html docs/source docs/build/htmlsucceeds with no cross-reference warnings for the new content.🤖 Generated with Claude Code