v1.0.7

Mdapy 1.0.7 (May 23, 2026)

🔧 API Changes

• mdapy.SQS: simplified constructor; new is_sqs() returns (passed, info).

• System.cal_build_bond() renamed to System.create_bonds.

• mdapy.build_crystal Miller orientation now matches atomsk:
  cubic indices no longer need to obey the right-hand rule (left-handed
  frames give a mirror-image crystal), and hexagonal indices only need
  to be linearly independent — non-orthogonal frames produce a
  triclinic cell instead of raising.

🏆 New Features

• New mdapy.lammps_runner.LammpsRunner: persistent LAMMPS
  driver for minimize / minimize_box / NVE / NVT / NPT on an mdapy
  System.

• mdapy.LammpsPotential accepts cmdargs and
  extra_commands for accelerator packages and pre-pair LAMMPS setup.

• New mdapy.QHAElastic: temperature-dependent elastic constants
  via QHA (cubic + hexagonal), works with any mdapy calculator or
  external DFT. Requires phonopy.

• New System.delete_overlap: remove atoms closer than a cutoff
  rc, keeping the lowest-index atom of each overlapping cluster.