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"""
Provides LoggingCalculator class to wrap a Calculator and record
number of enery and force calls
"""
import json
import logging
import time
from typing import Dict, Any
import numpy as np
from ase.calculators.calculator import Calculator, all_properties
logger = logging.getLogger(__name__)
class LoggingCalculator(Calculator):
"""Calculator wrapper to record and plot history of energy and function
evaluations
"""
implemented_properties = all_properties
default_parameters: Dict[str, Any] = {}
name = 'LoggingCalculator'
property_to_method_name = {
'energy': 'get_potential_energy',
'energies': 'get_potential_energies',
'forces': 'get_forces',
'stress': 'get_stress',
'stresses': 'get_stresses'}
def __init__(self, calculator, jsonfile=None, dumpjson=False):
Calculator.__init__(self)
self.calculator = calculator
self.fmax = {}
self.walltime = {}
self.energy_evals = {}
self.energy_count = {}
self.set_label('(none)')
if jsonfile is not None:
self.read_json(jsonfile)
self.dumpjson = dumpjson
def calculate(self, atoms, properties, system_changes):
Calculator.calculate(self, atoms, properties, system_changes)
if isinstance(self.calculator, Calculator):
results = [self.calculator.get_property(prop, atoms)
for prop in properties]
else:
results = []
for prop in properties:
method_name = self.property_to_method_name[prop]
method = getattr(self.calculator, method_name)
results.append(method(atoms))
if 'energy' in properties or 'energies' in properties:
self.energy_evals.setdefault(self.label, 0)
self.energy_evals[self.label] += 1
try:
energy = results[properties.index('energy')]
except IndexError:
energy = sum(results[properties.index('energies')])
logger.info('energy call count=%d energy=%.3f',
self.energy_evals[self.label], energy)
self.results = dict(zip(properties, results))
if 'forces' in self.results:
fmax = self.fmax.setdefault(self.label, [])
walltime = self.walltime.setdefault(self.label, [])
forces = self.results['forces'].copy()
energy_count = self.energy_count.setdefault(self.label, [])
energy_evals = self.energy_evals.setdefault(self.label, 0)
energy_count.append(energy_evals)
for constraint in atoms.constraints:
constraint.adjust_forces(atoms, forces)
fmax.append(abs(forces).max())
walltime.append(time.time())
logger.info('force call fmax=%.3f', fmax[-1])
if self.dumpjson:
self.write_json('dump.json')
def write_json(self, filename):
with open(filename, 'w') as fd:
json.dump({'fmax': self.fmax,
'walltime': self.walltime,
'energy_evals': self.energy_evals,
'energy_count': self.energy_count}, fd)
def read_json(self, filename, append=False, label=None):
with open(filename, 'r') as fd:
dct = json.load(fd)
labels = dct['fmax'].keys()
if label is not None and len(labels) == 1:
for key in ('fmax', 'walltime', 'energy_evals', 'energy_count'):
dct[key][label] = dct[key][labels[0]]
del dct[key][labels[0]]
if not append:
self.fmax = {}
self.walltime = {}
self.energy_evals = {}
self.energy_count = {}
self.fmax.update(dct['fmax'])
self.walltime.update(dct['walltime'])
self.energy_evals.update(dct['energy_evals'])
self.energy_count.update(dct['energy_count'])
def tabulate(self):
fmt1 = '%-10s %10s %10s %8s'
title = fmt1 % ('Label', '# Force', '# Energy', 'Walltime/s')
print(title)
print('-' * len(title))
fmt2 = '%-10s %10d %10d %8.2f'
for label in sorted(self.fmax.keys()):
print(fmt2 % (label, len(self.fmax[label]),
len(self.energy_count[label]),
self.walltime[label][-1] - self.walltime[label][0]))
def plot(self, fmaxlim=(1e-2, 1e2), forces=True, energy=True,
walltime=True,
markers=None, labels=None, **kwargs):
import matplotlib.pyplot as plt
if markers is None:
markers = [c + s for c in ['r', 'g', 'b', 'c', 'm', 'y', 'k']
for s in ['.-', '.--']]
nsub = sum([forces, energy, walltime])
nplot = 0
if labels is not None:
fmax_values = [v for (k, v) in sorted(zip(self.fmax.keys(),
self.fmax.values()))]
self.fmax = dict(zip(labels, fmax_values))
energy_count_values = [v for (k, v) in
sorted(zip(self.energy_count.keys(),
self.energy_count.values()))]
self.energy_count = dict(zip(labels, energy_count_values))
walltime_values = [v for (k, v) in
sorted(zip(self.walltime.keys(),
self.walltime.values()))]
self.walltime = dict(zip(labels, walltime_values))
if forces:
nplot += 1
plt.subplot(nsub, 1, nplot)
for label, color in zip(sorted(self.fmax.keys()), markers):
fmax = np.array(self.fmax[label])
idx = np.arange(len(fmax))
plt.semilogy(idx, fmax, color, label=label, **kwargs)
plt.xlabel('Number of force evaluations')
plt.ylabel('Maximum force / eV/A')
plt.ylim(*fmaxlim)
plt.legend()
if energy:
nplot += 1
plt.subplot(nsub, 1, nplot)
for label, color in zip(sorted(self.energy_count.keys()), markers):
energy_count = np.array(self.energy_count[label])
fmax = np.array(self.fmax[label])
plt.semilogy(energy_count, fmax, color, label=label, **kwargs)
plt.xlabel('Number of energy evaluations')
plt.ylabel('Maximum force / eV/A')
plt.ylim(*fmaxlim)
plt.legend()
if walltime:
nplot += 1
plt.subplot(nsub, 1, nplot)
for label, color in zip(sorted(self.walltime.keys()), markers):
walltime = np.array(self.walltime[label])
fmax = np.array(self.fmax[label])
walltime -= walltime[0]
plt.semilogy(walltime, fmax, color, label=label, **kwargs)
plt.xlabel('Walltime / s')
plt.ylabel('Maximum force / eV/A')
plt.ylim(*fmaxlim)
plt.legend()
plt.subplots_adjust(hspace=0.33)
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