Fix thermostat and integrator checkpointing #3245
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## python #3245 +/- ##
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- Coverage 85% 85% -1%
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Files 528 530 +2
Lines 25805 26027 +222
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+ Hits 22150 22174 +24
- Misses 3655 3853 +198
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Happens when calling `system.integrator.run(0)`. In that case the average instantaneous pressure is undefined and can only be NaN.
KaiSzuttor
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Oct 15, 2019
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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>
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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.