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Split the Particle definition from the rest of particle_data.hpp #3157

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RudolfWeeber opened this issue Sep 11, 2019 · 0 comments · Fixed by #3251
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Split the Particle definition from the rest of particle_data.hpp #3157

RudolfWeeber opened this issue Sep 11, 2019 · 0 comments · Fixed by #3251
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@RudolfWeeber
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To avoid circular includes
@jngrad jngrad mentioned this issue Sep 12, 2019
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@fweik fweik self-assigned this Oct 1, 2019
bors bot added a commit that referenced this issue Oct 15, 2019
@bors @jngrad @KaiSzuttor
Merge #3164 #3245
054183b 
3164: Separate quaternion algebra from particle rotation r=fweik a=jngrad

Description of changes:
- extract quaternion algebra from the `particle_data.hpp` and `rotation.hpp` files
   - removes code duplication caused by a (now resolved) circular dependency (see #3157)
   - makes it possible to replace the quaternion code by a dedicated library, e.g. [boost:qvm::quat](https://www.boost.org/doc/libs/1_68_0/libs/qvm/doc/index.html) or [boost::math::quaternion](https://www.boost.org/doc/libs/1_62_0/libs/math/doc/html/quaternions.html) in the core (see #2289), [rowan](https://rowan.readthedocs.io/en/latest/) in the interface (see #2964)
- simplify code around call sites using Vector4d arithmetic, `std::tuple`, Particle references
- documentation cleanup

3245: Fix thermostat and integrator checkpointing r=KaiSzuttor a=jngrad

The checkpointing mechanism silently broke in 4.1 for the SD and NPT integrators and LB and NPT thermostats. This was fixed, and now all integrators and thermostats checkpoints are tested in CI.

Co-authored-by: Jean-Noël Grad <jgrad@icp.uni-stuttgart.de>
Co-authored-by: Kai Szuttor <kai@icp.uni-stuttgart.de>
@fweik fweik mentioned this issue Oct 15, 2019
Merged
@bors bors bot closed this as completed in 34c6bd7 Oct 15, 2019
@bors bors bot closed this as completed in #3251 Oct 15, 2019
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Particle data
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@RudolfWeeber @fweik