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[pull] develop from lammps:develop - #174

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pull[bot] merged 15 commits into
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lammps:develop
Jul 26, 2026
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[pull] develop from lammps:develop#174
pull[bot] merged 15 commits into
comphy-lab:developfrom
lammps:develop

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akohlmey added 15 commits July 26, 2026 07:22
FixNVESpin::init() runs once per run command, so every run after the first
orphaned the previous rsec allocation.
The second pass assigns fp only for those local densities that apply to the
type of the central atom, but the force loop reads all of them, so the array
must be zeroed first.  The non-threaded pair style does this already.
A second pair_coeff command orphaned the entire set of tabulated arrays.
…g them

A second pair_style command leaked the previous generator: randomT in pair
style edpd, random in pair style sdpd/taitwater/isothermal.
The constructors declared a local variable of the same name, so the member
stayed uninitialized until the first compute, while memory_usage() reads it
as early as the first thermo output.
…the grid

ngrid is set by allocate(), which ran after the statistics were printed, so
the reported number of 3d grid values was undefined on the first run.  Both
PPPM and PPPMDipole have these two blocks in the opposite order.
Atoms without an entry in the Ellipsoids section kept an undefined radius,
which was then written to restart and dump files.
write_restart_settings() stores all 100 entries, not only those set with the
ecp keyword, so it wrote undefined data to the restart file.
Clearing input->arg orphaned the argument list that Input frees on delete.
Memory that is still reachable when the process exits is not a leak.  Those
reports bury the actual defects under thousands of one-time initializations
in OpenSSL, libcurl, CPython and GoogleTest and under everything that is
still in use when a command like quit terminates the process on purpose.

MEMORYCHECK_COMMAND_OPTIONS is a cache variable, so existing build folders
keep their current setting and have to be updated explicitly with
  cmake -D MEMORYCHECK_COMMAND_OPTIONS="..." <builddir>
Fix memory leaks and uninitialized memory access
@pull pull Bot locked and limited conversation to collaborators Jul 26, 2026
@pull pull Bot added the ⤵️ pull label Jul 26, 2026
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pull Bot merged commit 2aea093 into comphy-lab:develop Jul 26, 2026
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