[abhijeetgangan]

Summary

Closes #529, closes #611.

• ase_fire departs from ASE's FIRE: alpha decayed before mixing, and dt halved for structures joining a running batch #611: ase_fire mixes velocities with the current alpha before decaying it, as ASE's FIRE does, so trajectories match ASE step for step.
• ase_fire departs from ASE's FIRE: alpha decayed before mixing, and dt halved for structures joining a running batch #611: a system swapped into a running batch takes ASE's first step instead of an uphill restart that halved its dt.
• Improve pressure and temperature shape checks in batch simulation #529: with n_steps == n_systems, 1D temperatures apply per system again instead of per step, and 2D temperatures no longer raise; both regressed in Configure Basic Logging. #484.
• Improve pressure and temperature shape checks in batch simulation #529: npt_langevin_anisotropic_step warns when a shape (3,) pressure is given for 3 systems, since it is read as the x, y, z pressure of every system.

Checklist

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• Doc strings have been added in the Google docstring format.
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• Tests have been added for any new functionality or bug fixes.