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MAINT: Migration of the codebase to C++ - #54

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25_cpp_migration2

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MAINT: Migration of the codebase to C++#54
pastewka wants to merge 20 commits into
masterfrom
25_cpp_migration2

Commits on Dec 3, 2025
- WIP: C++ migration
  pastewka
  committed
  759012e
Commits on Dec 4, 2025
- WIP: C++ migration
  pastewka
  committed
  3a59060
- WIP: C++ migration, screened BOPs
  pastewka
  committed
  61eb96e
- WIP: Brenner, Kumagai and REBO2 potentials
  pastewka
  committed
  a228d37
Commits on Dec 5, 2025
- WIP: Further C++ migration
  pastewka
  committed
  1117760
Commits on May 6, 2026
- ENH: Ported remaining potentials
  pastewka
  committed
  907c86d
- ENH: Added new parameter sets and tests
  pastewka
  committed
  e19c54a
Commits on May 7, 2026
- ENH: Python interface
  pastewka
  committed
  6fc7037
- MAINT: Updated toplevel build configuration
  pastewka
  committed
  c3e1f7e
- TST: Python integration tests
  pastewka
  committed
  96a3c6c
- BUG: Include self-images in neighbor list
  pastewka
  committed
  b9e3f8b
- MAINT: Removed legacy Fortran code
  pastewka
  committed
  4e3637e
- CI: Run tests
  pastewka
  committed
  7de46f9
Commits on May 8, 2026
- ENH: Standalone MDCORE application
  pastewka
  committed
  e843850
- ENH: DFTB support in standalone code
  pastewka
  committed
  3d67acb
Commits on May 10, 2026
- ENH: Scaffolding for standalone code
  pastewka
  committed
  0645ad4
- ENH: Ported "callables" from standalone code
  pastewka
  committed
  1afe821
- MAINT: Removed Docker recipe
  pastewka
  committed
  934459c
Commits on May 11, 2026
- MAINT: Wired potentials up to the new C++ standalone code
  pastewka
  committed
  d726063
- ENH: Charge equilibration, SETTLE
  pastewka
  committed
  eff6670

Commits

Commits on Dec 3, 2025

Commits on Dec 4, 2025

Commits on Dec 5, 2025

Commits on May 6, 2026

Commits on May 7, 2026

Commits on May 8, 2026

Commits on May 10, 2026

Commits on May 11, 2026