After installing ASE, when I tried to perform an NPT simulation using SO3LR, I encountered the following error message.

[fanhuj]

I'm not entirely sure whether the issue lies with the configuration of the ASE installation or my script setup.The following sections present the script settings and the error content, respectively.

1.my script configuration

import numpy as np
from so3lr import So3lrCalculator
from ase.io import read
from ase.md.npt import NPT
from ase import units
from ase.io.trajectory import Trajectory
import os
atoms = read('input.xyz')
atoms.info['charge'] = -1.0

Create So3lr calculator

calc = So3lrCalculator(
calculate_stress=True,
lr_cutoff=10,
buffer_sr=1.5,
dtype=np.float64,
)
atoms.calc = calc

temperature = 300
pressure = 1.0
timestep = 0.5
md_cycles = 200
md_steps = 1000

Create NPT dynamics simulator

dyn = NPT(atoms,
timestep=timestep * units.fs,
temperature=temperature * units.kB,
externalstress=pressure * units.bar,
ttime=25 * units.fs,
pfactor=75 * units.fs)

Create trajectory file writer

traj = Trajectory('npt_trajectory.traj', 'w', atoms)

Define checkpoint saving function

def save_checkpoint():
"""Save checkpoint"""
checkpoint_data = {
'positions': atoms.get_positions(),
'cell': atoms.get_cell()[:],
'velocities': atoms.get_velocities(),
'time': dyn.get_time()
}
np.savez('checkpoint.npz', **checkpoint_data)
print(f"Checkpoint saved: step {dyn.get_number_of_steps()}, time {dyn.get_time():.1f} fs")

Attach checkpoint saving to the dynamics simulator

dyn.attach(save_checkpoint, interval=md_steps)

Attach trajectory recording to the dynamics simulator

dyn.attach(traj.write, interval=100)

Print initial state

print("Starting NPT simulation")
print(f"Temperature: {temperature} K")
print(f"Pressure: {pressure} bar")
print(f"Timestep: {timestep} fs")
print(f"Total steps: {md_cycles * md_steps}")
print(f"Number of atoms: {len(atoms)}")

Run NPT simulation

for cycle in range(md_cycles):
print(f"Cycle {cycle+1}/{md_cycles}")
# Run specified number of steps
dyn.run(steps=md_steps)
# Get current state information
energy = atoms.get_potential_energy()
temp_current = atoms.get_temperature()
stress = atoms.get_stress()
volume = atoms.get_volume()
print(f" Steps: {dyn.get_number_of_steps()}, "
f"Time: {dyn.get_time():.1f} fs, "
f"Energy: {energy:.3f} eV, "
f"Temperature: {temp_current:.1f} K, "
f"Volume: {volume:.1f} ų")

Close trajectory file

traj.close()
print("NPT simulation completed")
print(f"Final checkpoint saved as: checkpoint.npz")
print(f"Trajectory file: npt_trajectory.traj")

2.error

TypeError: quadratic_neighbor_list() got an unexpected keyword argument 'lr_cutoff'