[pull] develop from lammps:develop#119
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pull[bot] merged 177 commits intocomphy-lab:developfrom Mar 26, 2026
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…oid. add function to set blockiness and modify set_shape function to include circumscribed radius. Also add function to compute volume of the super ellipsoid but this does not compile because std::beta is not recognized. We need a way to compute the beta function, either from existing library or by implementing it ourselves, e.g., in math_special, TODO
modify std::beta to tr1::std::beta (forgotten in previous commit)
reading blockiness parameters is made optional for backward compatibility.
…tation. This is necessary for C++11 compatibility since std::beta() is C++17 Implementation is modified/simplified assuming strictly positive arguments (always the case for super-ellipsoid calculations involving Beta)
…1 if block is called before shape. Explain that default behavior in the doc. add example and line about atom-style variable for shape and block
…arguments optional to keep existing calls as is
…mistakes. Did not change INTEL and GPU functions yet because of different, special syntax.
… at every step. Add moments of inertia calculation to set_shape, set_block and set_density for ellipsoids Move volume calculation to MathExtra
…adius calculation to MathExtra
…e for ellipsoids different from hooke/history
…the block info if it is not an ellipsoid
…ory for superellipsoid flag in atom.cpp
compute rheo/property/atom setup previously assumed required fixes existed and accessed fixes[0] directly. When thermal, pressure, or nbond/shell properties were requested without defining rheo/thermal, rheo/pressure, or rheo/oxidation, this could trigger out-of-bounds access and a silent crash during setup. Add explicit empty checks before fix lookup/cast and report clear error messages for missing dependent fixes, so invalid configurations fail with diagnostics instead of crashing.
RHEO: guard property/atom setup against missing dependent fixes
Add granular superellipsoids DEM support
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