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Added committee calculator #3

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Added committee calculator #3

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a78180a
Added committee calculator
VGFletcher Sep 30, 2024
7586a41
bug fix for free energy request
VGFletcher Jun 12, 2025
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9 changes: 6 additions & 3 deletions pyjulip.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,7 @@
Main.eval("using ASE, JuLIP, ACE1")

from julia.JuLIP import energy, forces, stress, mat, positions, cell
from julia.ACE1 import co_energy

ASEAtoms = Main.eval("ASEAtoms(a) = ASE.ASEAtoms(a)")
ASECalculator = Main.eval("ASECalculator(c) = ASE.ASECalculator(c)")
Expand All @@ -30,7 +31,7 @@ class JulipCalculator(Calculator):
"""
ASE-compatible Calculator that calls JuLIP.jl for forces and energy
"""
implemented_properties = ['forces', 'energy', 'free_energy', 'stress']
implemented_properties = ['forces', 'energy', 'free_energy', 'stress', 'co_ene_std']
default_parameters = {}
name = 'JulipCalculator'

Expand All @@ -43,7 +44,7 @@ def calculate(self, atoms, properties, system_changes):
julia_atoms = ASEAtoms(atoms)
julia_atoms = convert(julia_atoms)
self.results = {}
if 'energy' in properties:
if 'energy' in properties or 'free_energy' in properties:
E = energy(self.julip_calculator, julia_atoms)
self.results['energy'] = E
self.results['free_energy'] = E
Expand All @@ -52,7 +53,9 @@ def calculate(self, atoms, properties, system_changes):
if 'stress' in properties:
voigt_stress = full_3x3_to_voigt_6_stress(np.array(stress(self.julip_calculator, julia_atoms)))
self.results['stress'] = voigt_stress

if 'co_ene_std' in properties:
m_E, co_E = co_energy(self.julip_calculator, julia_atoms)
self.results['co_ene_std'] = np.mean((np.array(co_E) - m_E)**2)**0.5

class JulipOptimizer(Optimizer):
"""
Expand Down