Handle boundary conditions internally#919

Draft

giacomofiorin wants to merge 15 commits into

Commits on Jun 15, 2026

Commits on Jun 16, 2026

opt: Stop using the proxy directly to compute distances
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cleanup: Remove now redundant logic in CVC compute functions
giacomofiorin
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Commits on Jun 17, 2026

refactor: Get unit cell from MD engines (also fix LAMMPS and support GROMACS)
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build: Add script to create patches to GROMACS interface files
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doc: Document handling of boundary conditions
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feat: Support forceNoPBC for all variables
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opt: Compute shifts regardless of periodic flags (they are zero without PBCs)
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opt: Remove now obsoleted internalPBC flag
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fix: Silence warning regarding shadowing of class member
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chore: Update clang-format config to keep return type with function
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fix: Handle mininum-image for triclinic cells with moderate tilt in internal code
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chore: Make cvm::debug() a constexpr
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chore: Add script useful for cherry-picking
giacomofiorin
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