Add NPT Nose-Hoover Triclinic integrator#2
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Implements the Martyna-Tobias-Klein (MTK) equations of motion for fully
flexible cell NPT dynamics with Nose-Hoover chain thermostats. Supports
both lower-triangular ("tri", 6 DOF) and unconstrained ("full", 9 DOF)
cell coupling modes.
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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Summary
"tri", 6 DOF) and unconstrained ("full", 9 DOF) cell coupling modesNPTNoseHooverTriclinicState,npt_nose_hoover_triclinic_init,npt_nose_hoover_triclinic_step, andnpt_nose_hoover_triclinic_invariantTest plan
test_npt_nose_hoover_triclinic_step_accepts_float_inputs— float args acceptedtest_npt_nose_hoover_triclinic_invariant_conservation— conserved quantity stable over 200 stepstest_npt_nose_hoover_triclinic_tri_coupling— cell momentum stays lower-triangulartest_integrators.pysuite passes (25/25)🤖 Generated with Claude Code