FORTRAN SOFTWARE CATALOG

Repository owner: Exeter Quantum Codes (ExeQuantCode)

raffle

RAFFLE 1.0.0 materials-structure library; demonstration checks periodic atom distances in a silicon cell.

Repository · Pinned source (c152a30a1eaf) · Try in playground · Checked package example

GAMS classifications

About this package

Category
Computational geometry
License
GPL-3.0

Topics: atomistic-structures, computational-geometry, fortran, fortran-package-manager, interatomic-distances, material-interfaces, materials-science, periodic-boundary-conditions, python, random-structure-search

Classification scope and review notes

RAFFLE is pinned to release v1.0.0 because current main and v1.1.1 exceed the unchanged 16 MiB archive limit. The native FPM library is unchanged. The checked main adapts test/test_dist_calcs.f90: a two-atom silicon primitive cell and three equivalent fractional points exercise get_min_dist_between_point_and_atom and get_min_dist. Both distances must be finite and agree with sqrt(3)*0.428 within 3e-6 in REAL32. P denotes the demonstrated periodic geometry; no optimization, structure-prediction accuracy, trained model, or full upstream test-suite validation is claimed. GPL-3.0 notices are retained.

Package dependencies

Resolved GitHub repositories used by the verified playground build, combining direct and indirect dependencies. This list does not describe internal module dependencies or native system libraries.

Required by this build

No additional GitHub package dependencies were recorded for this verified build.

Build record verified 2026-10-30.

Used by (0 selected packages)

No other selected build records this repository as a dependency. This is not a measure of usage outside the catalog.

Reviewed procedures

These mappings have pinned source evidence. A checked package example may exercise only some of them; source review is not a numerical benchmark.

get_min_dist / get_min_dist_between_point_and_atom

Module: raffle__dist_calcs

P

P: verified

Derivatives / callbacks: not applicable

RAFFLE is pinned to release v1.0.0 because current main and v1.1.1 exceed the unchanged 16 MiB archive limit. The native FPM library is unchanged. The checked main adapts test/test_dist_calcs.f90: a two-atom silicon primitive cell and three equivalent fractional points exercise get_min_dist_between_point_and_atom and get_min_dist. Both distances must be finite and agree with sqrt(3)*0.428 within 3e-6 in REAL32. P denotes the demonstrated periodic geometry; no optimization, structure-prediction accuracy, trained model, or full upstream test-suite validation is claimed. GPL-3.0 notices are retained. The checked GAMS driver covers orthogonal cells only. A separate skew-cell probe returns 0.92970967292785645 where an independent periodic-image search gives 0.31679647220910667; source, hash and complete result are retained in docs/gams-candidates/raffle-skew. No library patch is made.

Pinned source: src/fortran/lib/mod_dist_calcs.f90

Author examples/tests: test/test_dist_calcs.f90

Load checked GAMS driver: gams-raffle-orthogonal-reference