-dev tests fail

[alinelena]

Summary

dev tests fail with an odd error

ValueError: The truth value of an array with more than one element is ambiguous. Use 
a.any() or a.all()

to make things odd... if you run it few times it seems to pass. but when happens seems to be on second invocation of the calculator

Platform

arch amd64

Version

0.8.4 main

Python version

3.12

[alinelena]

full trace

│ /opt/micromamba/envs/janus/lib/python3.12/site-packages/ase/calculators/abc.py:26 in  │
│ get_potential_energy                                                                  │
│                                                                                       │
│    23 │   │   │   name = 'free_energy'                                                │
│    24 │   │   else:                                                                   │
│    25 │   │   │   name = 'energy'                                                     │
│ ❱  26 │   │   return self.get_property(name, atoms)                                   │
│    27 │                                                                               │
│    28 │   def get_potential_energies(self, atoms=None):                               │
│    29 │   │   return self.get_property('energies', atoms)                             │
│                                                                                       │
│ ╭───────────────────────────────────── locals ──────────────────────────────────────╮ │
│ │            atoms = Atoms(symbols='NaClNaClNaClNaCl', pbc=True,                    │ │
│ │                    cell=[[5.593511984130899, 1.5201842820641282e-18,              │ │
│ │                    6.945816425352533e-19], [-1.0202456912496286e-16,              │ │
│ │                    5.593511984130674, -1.6466298177961185e-14],                   │ │
│ │                    [-9.515781326765854e-19, -3.374090300651299e-14,               │ │
│ │                    5.593511984130785]], mace_mp_forces=..., spacegroup_kinds=..., │ │
│ │                    calculator=MACECalculator(...))                                │ │
│ │ force_consistent = False                                                          │ │
│ │             name = 'energy'                                                       │ │
│ │             self = <mace.calculators.mace.MACECalculator object at                │ │
│ │                    0x7f119d5a1610>                                                │ │
│ ╰───────────────────────────────────────────────────────────────────────────────────╯ │
│                                                                                       │
│ /opt/micromamba/envs/janus/lib/python3.12/site-packages/ase/calculators/calculator.py │
│ :506 in get_property                                                                  │
│                                                                                       │
│    503 │   │   │   atoms = self.atoms                                                 │
│    504 │   │   │   system_changes = []                                                │
│    505 │   │   else:                                                                  │
│ ❱  506 │   │   │   system_changes = self.check_state(atoms)                           │
│    507 │   │   │                                                                      │
│    508 │   │   │   if system_changes:                                                 │
│    509 │   │   │   │   self.atoms = None                                              │
│                                                                                       │
│ ╭───────────────────────────────────── locals ──────────────────────────────────────╮ │
│ │ allow_calculation = True                                                          │ │
│ │             atoms = Atoms(symbols='NaClNaClNaClNaCl', pbc=True,                   │ │
│ │                     cell=[[5.593511984130899, 1.5201842820641282e-18,             │ │
│ │                     6.945816425352533e-19], [-1.0202456912496286e-16,             │ │
│ │                     5.593511984130674, -1.6466298177961185e-14],                  │ │
│ │                     [-9.515781326765854e-19, -3.374090300651299e-14,              │ │
│ │                     5.593511984130785]], mace_mp_forces=...,                      │ │
│ │                     spacegroup_kinds=..., calculator=MACECalculator(...))         │ │
│ │              name = 'energy'                                                      │ │
│ │              self = <mace.calculators.mace.MACECalculator object at               │ │
│ │                     0x7f119d5a1610>                                               │ │
│ ╰───────────────────────────────────────────────────────────────────────────────────╯ │
│                                                                                       │
│ /opt/micromamba/envs/janus/lib/python3.12/site-packages/mace/calculators/mace.py:334  │
│ in check_state                                                                        │
│                                                                                       │
│   331 │   │   │   list: A list of changes detected in the system.                     │
│   332 │   │   """                                                                     │
│   333 │   │   state = super().check_state(atoms, tol=tol)                             │
│ ❱ 334 │   │   if (not state) and (self.atoms.info != atoms.info):                     │
│   335 │   │   │   state.append("info")                                                │
│   336 │   │   return state                                                            │
│   337                                                                                 │
│                                                                                       │
│ ╭───────────────────────────────────── locals ──────────────────────────────────────╮ │
│ │ atoms = Atoms(symbols='NaClNaClNaClNaCl', pbc=True, cell=[[5.593511984130899,     │ │
│ │         1.5201842820641282e-18, 6.945816425352533e-19], [-1.0202456912496286e-16, │ │
│ │         5.593511984130674, -1.6466298177961185e-14], [-9.515781326765854e-19,     │ │
│ │         -3.374090300651299e-14, 5.593511984130785]], mace_mp_forces=...,          │ │
│ │         spacegroup_kinds=..., calculator=MACECalculator(...))                     │ │
│ │  self = <mace.calculators.mace.MACECalculator object at 0x7f119d5a1610>           │ │
│ │ state = []                                                                        │ │
│ │   tol = 1e-15                                                                     │ │
│ ╰───────────────────────────────────────────────────────────────────────────────────╯ │
╰───────────────────────────────────────────────────────────────────────────────────────╯
ValueError: The truth value of an array with more than one element is ambiguous. Use 
a.any() or a.all()

[alinelena]

related to ACEsuit/mace#1279