WIP: Handle boundary conditions internally#919

Draft

giacomofiorin wants to merge 40 commits into

Commits on Feb 13, 2026

build: Generate VMD dependency file automatically
giacomofiorin
committed
refactor: Move coordNum classes' definitions to a dedicated header (with no changes)
giacomofiorin
committed
refactor: Move coordNum switching function to dedicated header (with no changes)
giacomofiorin
committed
cleanup: Remove unused parameter
giacomofiorin
committed
cleanup: Use vector cutoff for coordNum even in the isotropic case
giacomofiorin
committed
cleanup: Inherit selfCoordNum to coordNum to reuse its init function
giacomofiorin
committed
cleanup: Remove redundant check
giacomofiorin
committed
cleanup: Derive groupCoord from coordNum
giacomofiorin
committed
feat: Support group1CenterOnly, consolidate cases including groupCoord
giacomofiorin
committed
refactor: Make selfCoordNum use a template function rather than a macro
giacomofiorin
committed
opt: Manage pairlist outside of switching function kernel
giacomofiorin
committed
cleanup: Condense initialization of cutoff-related fields
giacomofiorin
committed
build: Use spiff directly when available to support out-of-tree builds
giacomofiorin
committed
refactor: Split computation of scaled distance and switching function
giacomofiorin
committed
opt: Skip computation of switching function if the distance is too high for given tolerance
giacomofiorin
committed
cleanup: Make pairlist buffer a C++ object
giacomofiorin
committed
perf: inline compute_pair_coordnum and switching_function

HanatoK
authored and
giacomofiorin
committed
opt: Make pairlist a C array again
giacomofiorin
committed
opt: Make sequential-loop template functions explicitly inline
giacomofiorin
committed
opt: Make internal PBC distance computation callable directly
giacomofiorin
committed
opt: Support internal PBC functions in coordNum kernels
giacomofiorin
committed
opt: Use constexpr where possible
giacomofiorin
committed
doc: Document group1CenterOnly
giacomofiorin
committed

Commits on Feb 15, 2026

Commits on Feb 16, 2026