Skip to content

Overlay compscale - #281

Merged
srmnitc merged 6 commits into
mainfrom
overlay_compscale
Sep 6, 2026
Merged

srmnitc merged 6 commits into
mainfrom
overlay_compscale

Conversation

@srmnitc

@srmnitc srmnitc commented Sep 6, 2026

Copy link
Copy Markdown
Member

No description provided.

…f/compute builders

hybrid_component_tags gives each component of a hybrid pair_style its
LAMMPS address (name plus occurrence index when a style repeats); the
existing overlay helpers now build on it, and list-based variants are
exposed for callers that assemble the hybrid from explicit components.
The averaging and integration stages now describe each end of the
alchemical path as a list of components (style, name, pair_coeff): the
first half of the pair lists is the initial potential, the second half
the final one. A single component reproduces the previous command stream
exactly; several components install hybrid/overlay for the pure end
states and one hybrid/scaled with per-component computes for the switch.
The duplicated Monte Carlo swap block is folded into _add_swap_fixes.
The routine rewrites the potential component by component: each
pair_coeff is mapped to the input and to the output composition and the
pair lists become [initial components, final components], which the
alchemy driver turns into hybrid/overlay end states and one hybrid/scaled
switching path. A plain potential contributes one component as before.

Input validation forbids pair_mode overlay in mode alchemy, where the two
entries are the two ends of the switch, requires '* *' pair_coeff for
composition_scaling (the transformation renumbers the atom types), and
checks the element ordering on every overlay component instead of only
the first.
Golden command streams for the averaging and integration stages of a
ZrCu composition scaling given as eam/fs overlaid with a zero pair style
(baseline B13), plus the plain single-component stream; unit tests for the
hybrid sub-style tagging helpers, the pair-list rewrite, and the new input
validation rules.
@srmnitc
srmnitc merged commit 3b80f05 into main Sep 6, 2026
6 checks passed
@srmnitc
srmnitc deleted the overlay_compscale branch October 6, 2026 09:45
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant