chore(release): 0.7.7

Reviewed-on: #32

.flake8

@@ -1,3 +1,3 @@
 [flake8]
-ignore = W191, E501, W503
+ignore = W191, E501, W503, E203
 max-line-length = 120

CHANGELOG.md

@@ -2,6 +2,106 @@
 
 All notable changes to this project will be documented in this file. See [standard-version](https://github.com/conventional-changelog/standard-version) for commit guidelines.
 
+### [0.7.7](https://gitea.deepak.science:2222/physics/deepdog/compare/0.7.6...0.7.7) (2024-02-29)
+
+
+### Bug Fixes
+
+* fixes phase calculation issue with setting input array ([48e41cb](https://gitea.deepak.science:2222/physics/deepdog/commit/48e41cbd2c58d4c4d2747822d618d7d55257643d))
+
+### [0.7.6](https://gitea.deepak.science:2222/physics/deepdog/compare/0.7.5...0.7.6) (2024-02-28)
+
+
+### Features
+
+* adds ability to use phase measurements only for correlations ([bb72e90](https://gitea.deepak.science:2222/physics/deepdog/commit/bb72e903d14704a3783daf2dbc1797b90880aa85))
+
+
+### Bug Fixes
+
+* fixes typeerror vs indexerror on bare float as cost in subset simulation ([65e1948](https://gitea.deepak.science:2222/physics/deepdog/commit/65e19488359d7f5656660da7da8f32ed474989c3))
+
+### [0.7.5](https://gitea.deepak.science:2222/physics/deepdog/compare/0.7.4...0.7.5) (2023-12-09)
+
+
+### Features
+
+* adds direct monte carlo package ([1741807](https://gitea.deepak.science:2222/physics/deepdog/commit/1741807be43d08fb51bc94518dd3b67585c04c20))
+* adds longchain logging if logging last generation ([b4e5f53](https://gitea.deepak.science:2222/physics/deepdog/commit/b4e5f5372682fc64c3734a96c4a899e018f127ce))
+* allows disabling timestamp in subset simulation bayes results ([9a4548d](https://gitea.deepak.science:2222/physics/deepdog/commit/9a4548def45a01f1f518135d4237c3dc09dcc342))
+
+### [0.7.4](https://gitea.deepak.science:2222/physics/deepdog/compare/0.7.3...0.7.4) (2023-07-27)
+
+
+### Features
+
+* adds configurable chunk size for the initial mc level 0 SS stage cost calculation to reduce memory usage ([9a7a3ff](https://gitea.deepak.science:2222/physics/deepdog/commit/9a7a3ff2c7ebe81d5e10647ce39844c372ff7b07))
+* allows for deepdog bayesrun with ss to not print csv to make snapshot testing possible ([8e6ead4](https://gitea.deepak.science:2222/physics/deepdog/commit/8e6ead416c9eba56f568f648d0df44caaa510cfe))
+
+
+### Bug Fixes
+
+* fixes bug if case of clamping necessary ([161bcf4](https://gitea.deepak.science:2222/physics/deepdog/commit/161bcf42addf331661c3929073688b9f2c13502c))
+* fixes bug with clamped probabilities being underestimated ([e6defc7](https://gitea.deepak.science:2222/physics/deepdog/commit/e6defc794871a48ac331023eb477bd235b78d6d0))
+
+### [0.7.3](https://gitea.deepak.science:2222/physics/deepdog/compare/0.7.2...0.7.3) (2023-07-27)
+
+
+### Features
+
+* adds utility options and avoids memory leak ([598dad1](https://gitea.deepak.science:2222/physics/deepdog/commit/598dad1e6dc8fc0b7a5b4a90c8e17bf744e8d98c))
+
+### [0.7.2](https://gitea.deepak.science:2222/physics/deepdog/compare/0.7.1...0.7.2) (2023-07-24)
+
+
+### Features
+
+* clamps results now ([9bb8fc5](https://gitea.deepak.science:2222/physics/deepdog/commit/9bb8fc50fe1bd1a285a333c5a396bfb6ac3176cf))
+
+
+### Bug Fixes
+
+* fixes clamping format etc. ([a170a3c](https://gitea.deepak.science:2222/physics/deepdog/commit/a170a3ce01adcec356e5aaab9abcc0ec4accd64b))
+
+### [0.7.1](https://gitea.deepak.science:2222/physics/deepdog/compare/0.7.0...0.7.1) (2023-07-24)
+
+
+### Features
+
+* adds subset simulation stuff ([33cab9a](https://gitea.deepak.science:2222/physics/deepdog/commit/33cab9ab4179cec13ae9e591a8ffc32df4dda989))
+
+## [0.7.0](https://gitea.deepak.science:2222/physics/deepdog/compare/0.6.7...0.7.0) (2023-05-01)
+
+
+### ⚠ BREAKING CHANGES
+
+* removes fastfilter parameter because it should never be needed
+
+### Features
+
+* adds pair capability to real spectrum run hopefully ([a089951](https://gitea.deepak.science:2222/physics/deepdog/commit/a089951bbefcd8a0b2efeb49b7a8090412cbb23d))
+* removes fastfilter parameter because it should never be needed ([a015daf](https://gitea.deepak.science:2222/physics/deepdog/commit/a015daf5ff6fa5f6155c8d7e02981b588840a5b0))
+
+### [0.6.7](https://gitea.deepak.science:2222/physics/deepdog/compare/0.6.6...0.6.7) (2023-04-14)
+
+
+### Features
+
+* adds option to cap core count for real spectrum run ([bf15f4a](https://gitea.deepak.science:2222/physics/deepdog/commit/bf15f4a7b7f59504983624e7d512ed7474372032))
+* adds option to cap core count for temp aware run ([12903b2](https://gitea.deepak.science:2222/physics/deepdog/commit/12903b2540cefb040174d230bc0d04719a6dc1b7))
+
+
+### Bug Fixes
+
+* avoids redefinition of core count in loop ([1cf4454](https://gitea.deepak.science:2222/physics/deepdog/commit/1cf44541531541088198bd4599d467df3e1acbcf))
+
+### [0.6.6](https://gitea.deepak.science:2222/physics/deepdog/compare/0.6.5...0.6.6) (2023-04-09)
+
+
+### Bug Fixes
+
+* removes bad logging in multiprocessing function ([8fd1b75](https://gitea.deepak.science:2222/physics/deepdog/commit/8fd1b75e1378301210bfa8f14dd09174bbd21414))
+
 ### [0.6.5](https://gitea.deepak.science:2222/physics/deepdog/compare/0.6.4...0.6.5) (2023-04-09)
 
 

deepdog/__init__.py

@@ -4,6 +4,7 @@ from deepdog.bayes_run import BayesRun
 from deepdog.bayes_run_simulpairs import BayesRunSimulPairs
 from deepdog.real_spectrum_run import RealSpectrumRun
 from deepdog.temp_aware_real_spectrum_run import TempAwareRealSpectrumRun
+from deepdog.bayes_run_with_ss import BayesRunWithSubspaceSimulation
 
 
 def get_version():
@@ -16,6 +17,7 @@ __all__ = [
 	"BayesRunSimulPairs",
 	"RealSpectrumRun",
 	"TempAwareRealSpectrumRun",
+	"BayesRunWithSubspaceSimulation",
 ]
 
 

deepdog/bayes_run_with_ss.py

@@ -0,0 +1,261 @@
+import deepdog.subset_simulation
+import pdme.inputs
+import pdme.model
+import pdme.measurement.input_types
+import pdme.measurement.oscillating_dipole
+import pdme.util.fast_v_calc
+import pdme.util.fast_nonlocal_spectrum
+from typing import Sequence, Tuple, List, Optional
+import datetime
+import csv
+import logging
+import numpy
+import numpy.typing
+
+
+# TODO: remove hardcode
+CHUNKSIZE = 50
+
+# TODO: It's garbage to have this here duplicated from pdme.
+DotInput = Tuple[numpy.typing.ArrayLike, float]
+
+
+CLAMPING_FACTOR = 10
+
+_logger = logging.getLogger(__name__)
+
+
+class BayesRunWithSubspaceSimulation:
+	"""
+	A single Bayes run for a given set of dots.
+
+	Parameters
+	----------
+	dot_inputs : Sequence[DotInput]
+	The dot inputs for this bayes run.
+
+	models_with_names : Sequence[Tuple(str, pdme.model.DipoleModel)]
+	The models to evaluate.
+
+	actual_model : pdme.model.DipoleModel
+	The model which is actually correct.
+
+	filename_slug : str
+	The filename slug to include.
+
+	run_count: int
+	The number of runs to do.
+	"""
+
+	def __init__(
+		self,
+		dot_positions: Sequence[numpy.typing.ArrayLike],
+		frequency_range: Sequence[float],
+		models_with_names: Sequence[Tuple[str, pdme.model.DipoleModel]],
+		actual_model: pdme.model.DipoleModel,
+		filename_slug: str,
+		max_frequency: float = 20,
+		end_threshold: float = None,
+		run_count=100,
+		chunksize: int = CHUNKSIZE,
+		ss_n_c: int = 500,
+		ss_n_s: int = 100,
+		ss_m_max: int = 15,
+		ss_target_cost: Optional[float] = None,
+		ss_level_0_seed: int = 200,
+		ss_mcmc_seed: int = 20,
+		ss_use_adaptive_steps=True,
+		ss_default_phi_step=0.01,
+		ss_default_theta_step=0.01,
+		ss_default_r_step=0.01,
+		ss_default_w_log_step=0.01,
+		ss_default_upper_w_log_step=4,
+		ss_dump_last_generation=False,
+		ss_initial_costs_chunk_size=100,
+		write_output_to_bayesruncsv=True,
+		use_timestamp_for_output=True,
+	) -> None:
+		self.dot_inputs = pdme.inputs.inputs_with_frequency_range(
+			dot_positions, frequency_range
+		)
+		self.dot_inputs_array = pdme.measurement.input_types.dot_inputs_to_array(
+			self.dot_inputs
+		)
+
+		self.models_with_names = models_with_names
+		self.models = [model for (_, model) in models_with_names]
+		self.model_names = [name for (name, _) in models_with_names]
+		self.actual_model = actual_model
+
+		self.n: int
+		try:
+			self.n = self.actual_model.n  # type: ignore
+		except AttributeError:
+			self.n = 1
+
+		self.model_count = len(self.models)
+
+		self.csv_fields = []
+		for i in range(self.n):
+			self.csv_fields.extend(
+				[
+					f"dipole_moment_{i+1}",
+					f"dipole_location_{i+1}",
+					f"dipole_frequency_{i+1}",
+				]
+			)
+		self.compensate_zeros = True
+		self.chunksize = chunksize
+		for name in self.model_names:
+			self.csv_fields.extend([f"{name}_likelihood", f"{name}_prob"])
+
+		self.probabilities = [1 / self.model_count] * self.model_count
+
+		if use_timestamp_for_output:
+			timestamp = datetime.datetime.now().strftime("%Y%m%d-%H%M%S")
+			self.filename = f"{timestamp}-{filename_slug}.bayesrunwithss.csv"
+		else:
+			self.filename = f"{filename_slug}.bayesrunwithss.csv"
+		self.max_frequency = max_frequency
+
+		if end_threshold is not None:
+			if 0 < end_threshold < 1:
+				self.end_threshold: float = end_threshold
+				self.use_end_threshold = True
+				_logger.info(f"Will abort early, at {self.end_threshold}.")
+			else:
+				raise ValueError(
+					f"end_threshold should be between 0 and 1, but is actually {end_threshold}"
+				)
+
+		self.ss_n_c = ss_n_c
+		self.ss_n_s = ss_n_s
+		self.ss_m_max = ss_m_max
+		self.ss_target_cost = ss_target_cost
+		self.ss_level_0_seed = ss_level_0_seed
+		self.ss_mcmc_seed = ss_mcmc_seed
+		self.ss_use_adaptive_steps = ss_use_adaptive_steps
+		self.ss_default_phi_step = ss_default_phi_step
+		self.ss_default_theta_step = ss_default_theta_step
+		self.ss_default_r_step = ss_default_r_step
+		self.ss_default_w_log_step = ss_default_w_log_step
+		self.ss_default_upper_w_log_step = ss_default_upper_w_log_step
+		self.ss_dump_last_generation = ss_dump_last_generation
+		self.ss_initial_costs_chunk_size = ss_initial_costs_chunk_size
+		self.run_count = run_count
+
+		self.write_output_to_csv = write_output_to_bayesruncsv
+
+	def go(self) -> Sequence:
+
+		if self.write_output_to_csv:
+			with open(self.filename, "a", newline="") as outfile:
+				writer = csv.DictWriter(
+					outfile, fieldnames=self.csv_fields, dialect="unix"
+				)
+				writer.writeheader()
+
+		return_result = []
+
+		for run in range(1, self.run_count + 1):
+
+			# Generate the actual dipoles
+			actual_dipoles = self.actual_model.get_dipoles(self.max_frequency)
+
+			measurements = actual_dipoles.get_dot_measurements(self.dot_inputs)
+
+			_logger.info(f"Going to work on dipole at {actual_dipoles.dipoles}")
+
+			# define a new seed sequence for each run
+
+			results = []
+			_logger.debug("Going to iterate over models now")
+			for model_count, model in enumerate(self.models_with_names):
+				_logger.debug(f"Doing model #{model_count}, {model[0]}")
+				subset_run = deepdog.subset_simulation.SubsetSimulation(
+					model,
+					self.dot_inputs,
+					measurements,
+					self.ss_n_c,
+					self.ss_n_s,
+					self.ss_m_max,
+					self.ss_target_cost,
+					self.ss_level_0_seed,
+					self.ss_mcmc_seed,
+					self.ss_use_adaptive_steps,
+					self.ss_default_phi_step,
+					self.ss_default_theta_step,
+					self.ss_default_r_step,
+					self.ss_default_w_log_step,
+					self.ss_default_upper_w_log_step,
+					initial_cost_chunk_size=self.ss_initial_costs_chunk_size,
+					keep_probs_list=False,
+					dump_last_generation_to_file=self.ss_dump_last_generation,
+				)
+				results.append(subset_run.execute())
+
+			_logger.debug("Done, constructing output now")
+			row = {
+				"dipole_moment_1": actual_dipoles.dipoles[0].p,
+				"dipole_location_1": actual_dipoles.dipoles[0].s,
+				"dipole_frequency_1": actual_dipoles.dipoles[0].w,
+			}
+			for i in range(1, self.n):
+				try:
+					current_dipoles = actual_dipoles.dipoles[i]
+					row[f"dipole_moment_{i+1}"] = current_dipoles.p
+					row[f"dipole_location_{i+1}"] = current_dipoles.s
+					row[f"dipole_frequency_{i+1}"] = current_dipoles.w
+				except IndexError:
+					_logger.info(f"Not writing anymore, saw end after {i}")
+					break
+
+			likelihoods: List[float] = []
+
+			for (name, result) in zip(self.model_names, results):
+				if result.over_target_likelihood is None:
+					if result.lowest_likelihood is None:
+						_logger.error(f"result {result} looks bad")
+						clamped_likelihood = 10**-15
+					else:
+						clamped_likelihood = result.lowest_likelihood / CLAMPING_FACTOR
+					_logger.warning(
+						f"got a none result, clamping to {clamped_likelihood}"
+					)
+				else:
+					clamped_likelihood = result.over_target_likelihood
+				likelihoods.append(clamped_likelihood)
+				row[f"{name}_likelihood"] = clamped_likelihood
+
+			success_weight = sum(
+				[
+					likelihood * prob
+					for likelihood, prob in zip(likelihoods, self.probabilities)
+				]
+			)
+			new_probabilities = [
+				likelihood * old_prob / success_weight
+				for likelihood, old_prob in zip(likelihoods, self.probabilities)
+			]
+			self.probabilities = new_probabilities
+			for name, probability in zip(self.model_names, self.probabilities):
+				row[f"{name}_prob"] = probability
+			_logger.info(row)
+			return_result.append(row)
+
+			if self.write_output_to_csv:
+				with open(self.filename, "a", newline="") as outfile:
+					writer = csv.DictWriter(
+						outfile, fieldnames=self.csv_fields, dialect="unix"
+					)
+					writer.writerow(row)
+
+			if self.use_end_threshold:
+				max_prob = max(self.probabilities)
+				if max_prob > self.end_threshold:
+					_logger.info(
+						f"Aborting early, because {max_prob} is greater than {self.end_threshold}"
+					)
+					break
+
+		return return_result

deepdog/direct_monte_carlo/__init__.py

@@ -0,0 +1,6 @@
+from deepdog.direct_monte_carlo.direct_mc import (
+	DirectMonteCarloRun,
+	DirectMonteCarloConfig,
+)
+
+__all__ = ["DirectMonteCarloRun", "DirectMonteCarloConfig"]

deepdog/direct_monte_carlo/direct_mc.py

@@ -0,0 +1,157 @@
+import pdme.model
+import pdme.measurement
+import pdme.measurement.input_types
+import pdme.subspace_simulation
+from typing import Tuple, Sequence
+from dataclasses import dataclass
+import logging
+import numpy
+import numpy.random
+import pdme.util.fast_v_calc
+
+_logger = logging.getLogger(__name__)
+
+
+@dataclass
+class DirectMonteCarloResult:
+	successes: int
+	monte_carlo_count: int
+	likelihood: float
+
+
+@dataclass
+class DirectMonteCarloConfig:
+	monte_carlo_count_per_cycle: int = 10000
+	monte_carlo_cycles: int = 10
+	target_success: int = 100
+	max_monte_carlo_cycles_steps: int = 10
+	monte_carlo_seed: int = 1234
+	write_successes_to_file: bool = False
+	tag: str = ""
+
+
+class DirectMonteCarloRun:
+	"""
+	A single model Direct Monte Carlo run, currently implemented only using single threading.
+	An encapsulation of the steps needed for a Bayes run.
+
+	Parameters
+	----------
+	model_name_pair : Sequence[Tuple(str, pdme.model.DipoleModel)]
+	The model to evaluate, with name.
+
+	measurements: Sequence[pdme.measurement.DotRangeMeasurement]
+	The measurements as dot ranges to use as the bounds for the Monte Carlo calculation.
+
+	monte_carlo_count_per_cycle: int
+	The number of Monte Carlo iterations to use in a single cycle calculation.
+
+	monte_carlo_cycles: int
+	The number of cycles to use in each step.
+	Increasing monte_carlo_count_per_cycle increases memory usage (and runtime), while this increases runtime, allowing
+	control over memory use.
+
+	target_success: int
+	The number of successes to target before exiting early.
+	Should likely be ~100 but can go higher to.
+
+	max_monte_carlo_cycles_steps: int
+	The number of steps to use. Each step consists of monte_carlo_cycles cycles, each of which has monte_carlo_count_per_cycle iterations.
+
+	monte_carlo_seed: int
+	The seed to use for the RNG.
+	"""
+
+	def __init__(
+		self,
+		model_name_pair: Tuple[str, pdme.model.DipoleModel],
+		measurements: Sequence[pdme.measurement.DotRangeMeasurement],
+		config: DirectMonteCarloConfig,
+	):
+		self.model_name, self.model = model_name_pair
+
+		self.measurements = measurements
+		self.dot_inputs = [(measure.r, measure.f) for measure in self.measurements]
+
+		self.dot_inputs_array = pdme.measurement.input_types.dot_inputs_to_array(
+			self.dot_inputs
+		)
+
+		self.config = config
+		(
+			self.lows,
+			self.highs,
+		) = pdme.measurement.input_types.dot_range_measurements_low_high_arrays(
+			self.measurements
+		)
+
+	def _single_run(self, seed) -> numpy.ndarray:
+		rng = numpy.random.default_rng(seed)
+
+		sample_dipoles = self.model.get_monte_carlo_dipole_inputs(
+			self.config.monte_carlo_count_per_cycle, -1, rng
+		)
+
+		current_sample = sample_dipoles
+		for di, low, high in zip(self.dot_inputs_array, self.lows, self.highs):
+
+			if len(current_sample) < 1:
+				break
+			vals = pdme.util.fast_v_calc.fast_vs_for_dipoleses(
+				numpy.array([di]), current_sample
+			)
+
+			current_sample = current_sample[
+				numpy.all((vals > low) & (vals < high), axis=1)
+			]
+		return current_sample
+
+	def execute(self) -> DirectMonteCarloResult:
+		step_count = 0
+		total_success = 0
+		total_count = 0
+
+		count_per_step = (
+			self.config.monte_carlo_count_per_cycle * self.config.monte_carlo_cycles
+		)
+		seed_sequence = numpy.random.SeedSequence(self.config.monte_carlo_seed)
+		while (step_count < self.config.max_monte_carlo_cycles_steps) and (
+			total_success < self.config.target_success
+		):
+			_logger.debug(f"Executing step {step_count}")
+			for cycle_i, seed in enumerate(
+				seed_sequence.spawn(self.config.monte_carlo_cycles)
+			):
+				cycle_success_configs = self._single_run(seed)
+				cycle_success_count = len(cycle_success_configs)
+				if cycle_success_count > 0:
+					_logger.debug(
+						f"For cycle {cycle_i} received {cycle_success_count} successes"
+					)
+					_logger.debug(cycle_success_configs)
+					if self.config.write_successes_to_file:
+						sorted_by_freq = numpy.array(
+							[
+								pdme.subspace_simulation.sort_array_of_dipoles_by_frequency(
+									dipole_config
+								)
+								for dipole_config in cycle_success_configs
+							]
+						)
+						dipole_count = numpy.array(cycle_success_configs).shape[1]
+						for n in range(dipole_count):
+							numpy.savetxt(
+								f"{self.config.tag}_{step_count}_{cycle_i}_dipole_{n}.csv",
+								sorted_by_freq[:, n],
+								delimiter=",",
+							)
+				total_success += cycle_success_count
+			_logger.debug(f"At end of step {step_count} have {total_success} successes")
+			step_count += 1
+			total_count += count_per_step
+
+		return DirectMonteCarloResult(
+			successes=total_success,
+			monte_carlo_count=total_count,
+			likelihood=total_success / total_count,
+		)

deepdog/real_spectrum_run.py

@@ -5,7 +5,7 @@ import pdme.measurement.input_types
 import pdme.measurement.oscillating_dipole
 import pdme.util.fast_v_calc
 import pdme.util.fast_nonlocal_spectrum
-from typing import Sequence, Tuple, List, Dict, Union
+from typing import Sequence, Tuple, List, Dict, Union, Optional
 import datetime
 import csv
 import multiprocessing
@@ -20,16 +20,86 @@ CHUNKSIZE = 50
 _logger = logging.getLogger(__name__)
 
 
-def get_a_result(input) -> int:
+def get_a_result_fast_filter_pairs(input) -> int:
-	model, dot_inputs, lows, highs, monte_carlo_count, seed = input
+	(
+		model,
+		dot_inputs,
+		lows,
+		highs,
+		pair_inputs,
+		pair_lows,
+		pair_highs,
+		monte_carlo_count,
+		seed,
+	) = input
 
 	rng = numpy.random.default_rng(seed)
 	# TODO: A long term refactor is to pull the frequency stuff out from here. The None stands for max_frequency, which is unneeded in the actually useful models.
 	sample_dipoles = model.get_monte_carlo_dipole_inputs(
 		monte_carlo_count, None, rng_to_use=rng
 	)
-	vals = pdme.util.fast_v_calc.fast_vs_for_dipoleses(dot_inputs, sample_dipoles)
+
-	return numpy.count_nonzero(pdme.util.fast_v_calc.between(vals, lows, highs))
+	current_sample = sample_dipoles
+	for di, low, high in zip(dot_inputs, lows, highs):
+
+		if len(current_sample) < 1:
+			break
+		vals = pdme.util.fast_v_calc.fast_vs_for_dipoleses(
+			numpy.array([di]), current_sample
+		)
+
+		current_sample = current_sample[numpy.all((vals > low) & (vals < high), axis=1)]
+
+	for pi, plow, phigh in zip(pair_inputs, pair_lows, pair_highs):
+		if len(current_sample) < 1:
+			break
+		vals = pdme.util.fast_nonlocal_spectrum.fast_s_nonlocal_dipoleses(
+			numpy.array([pi]), current_sample
+		)
+
+		current_sample = current_sample[
+			numpy.all(
+				((vals > plow) & (vals < phigh)) | ((vals < plow) & (vals > phigh)),
+				axis=1,
+			)
+		]
+	return len(current_sample)
+
+
+def get_a_result_fast_filter_pair_phase_only(input) -> int:
+	(
+		model,
+		pair_inputs,
+		pair_phase_lows,
+		pair_phase_highs,
+		monte_carlo_count,
+		seed,
+	) = input
+
+	rng = numpy.random.default_rng(seed)
+	# TODO: A long term refactor is to pull the frequency stuff out from here. The None stands for max_frequency, which is unneeded in the actually useful models.
+	sample_dipoles = model.get_monte_carlo_dipole_inputs(
+		monte_carlo_count, None, rng_to_use=rng
+	)
+
+	current_sample = sample_dipoles
+
+	for pi, plow, phigh in zip(pair_inputs, pair_phase_lows, pair_phase_highs):
+		if len(current_sample) < 1:
+			break
+		vals = pdme.util.fast_nonlocal_spectrum.signarg(
+			pdme.util.fast_nonlocal_spectrum.fast_s_nonlocal_dipoleses(
+				numpy.array([pi]), current_sample
+			)
+		)
+
+		current_sample = current_sample[
+			numpy.all(
+				((vals > plow) & (vals < phigh)) | ((vals < plow) & (vals > phigh)),
+				axis=1,
+			)
+		]
+	return len(current_sample)
 
 
 def get_a_result_fast_filter(input) -> int:
@@ -74,6 +144,11 @@ class RealSpectrumRun:
 
 	run_count: int
 	The number of runs to do.
+
+	If pair_measurements is not None, uses pair measurement method (and single measurements too).
+	If pair_phase_measurements is not None, ignores measurements and uses phase measurements _only_
+	This is lazy design on my part.
+
 	"""
 
 	def __init__(
@@ -87,7 +162,13 @@ class RealSpectrumRun:
 		max_monte_carlo_cycles_steps: int = 10,
 		chunksize: int = CHUNKSIZE,
 		initial_seed: int = 12345,
-		use_fast_filter: bool = True,
+		cap_core_count: int = 0,
+		pair_measurements: Optional[
+			Sequence[pdme.measurement.DotPairRangeMeasurement]
+		] = None,
+		pair_phase_measurements: Optional[
+			Sequence[pdme.measurement.DotPairRangeMeasurement]
+		] = None,
 	) -> None:
 		self.measurements = measurements
 		self.dot_inputs = [(measure.r, measure.f) for measure in self.measurements]
@@ -96,6 +177,37 @@ class RealSpectrumRun:
 			self.dot_inputs
 		)
 
+		if pair_measurements is not None:
+			self.pair_measurements = pair_measurements
+			self.use_pair_measurements = True
+			self.use_pair_phase_measurements = False
+
+			self.dot_pair_inputs = [
+				(measure.r1, measure.r2, measure.f)
+				for measure in self.pair_measurements
+			]
+			self.dot_pair_inputs_array = (
+				pdme.measurement.input_types.dot_pair_inputs_to_array(
+					self.dot_pair_inputs
+				)
+			)
+		elif pair_phase_measurements is not None:
+			self.use_pair_measurements = False
+			self.use_pair_phase_measurements = True
+			self.pair_phase_measurements = pair_phase_measurements
+			self.dot_pair_inputs = [
+				(measure.r1, measure.r2, measure.f)
+				for measure in self.pair_measurements
+			]
+			self.dot_pair_inputs_array = (
+				pdme.measurement.input_types.dot_pair_inputs_to_array(
+					self.dot_pair_inputs
+				)
+			)
+		else:
+			self.use_pair_measurements = False
+			self.use_pair_phase_measurements = False
+
 		self.models = [model for (_, model) in models_with_names]
 		self.model_names = [name for (name, _) in models_with_names]
 		self.model_count = len(self.models)
@@ -116,13 +228,14 @@ class RealSpectrumRun:
 		self.probabilities = [1 / self.model_count] * self.model_count
 
 		timestamp = datetime.datetime.now().strftime("%Y%m%d-%H%M%S")
-		self.use_fast_filter = use_fast_filter
+
-		ff_string = "no_fast_filter"
+		ff_string = "fast_filter"
-		if self.use_fast_filter:
+
-			ff_string = "fast_filter"
 		self.filename = f"{timestamp}-{filename_slug}.realdata.{ff_string}.bayesrun.csv"
 		self.initial_seed = initial_seed
 
+		self.cap_core_count = cap_core_count
+
 	def go(self) -> None:
 		with open(self.filename, "a", newline="") as outfile:
 			writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect="unix")
@@ -135,16 +248,39 @@ class RealSpectrumRun:
 			self.measurements
 		)
 
+		pair_lows = None
+		pair_highs = None
+		if self.use_pair_measurements:
+			(
+				pair_lows,
+				pair_highs,
+			) = pdme.measurement.input_types.dot_range_measurements_low_high_arrays(
+				self.pair_measurements
+			)
+
+		pair_phase_lows = None
+		pair_phase_highs = None
+		if self.use_pair_phase_measurements:
+			(
+				pair_phase_lows,
+				pair_phase_highs,
+			) = pdme.measurement.input_types.dot_range_measurements_low_high_arrays(
+				self.pair_phase_measurements
+			)
+
 		# define a new seed sequence for each run
 		seed_sequence = numpy.random.SeedSequence(self.initial_seed)
 
 		results = []
 		_logger.debug("Going to iterate over models now")
+		core_count = multiprocessing.cpu_count() - 1 or 1
+		if (self.cap_core_count >= 1) and (self.cap_core_count < core_count):
+			core_count = self.cap_core_count
+		_logger.info(f"Using {core_count} cores")
 		for model_count, (model, model_name) in enumerate(
 			zip(self.models, self.model_names)
 		):
 			_logger.debug(f"Doing model #{model_count}: {model_name}")
-			core_count = multiprocessing.cpu_count() - 1 or 1
 			with multiprocessing.Pool(core_count) as pool:
 				cycle_count = 0
 				cycle_success = 0
@@ -162,27 +298,64 @@ class RealSpectrumRun:
 					# that way we get more stuff.
 					seeds = seed_sequence.spawn(self.monte_carlo_cycles)
 
-					if self.use_fast_filter:
+					if self.use_pair_measurements:
-						result_func = get_a_result_fast_filter
+						current_success = sum(
-					else:
+							pool.imap_unordered(
-						result_func = get_a_result
+								get_a_result_fast_filter_pairs,
-					current_success = sum(
+								[
-						pool.imap_unordered(
+									(
-							result_func,
+										model,
-							[
+										self.dot_inputs_array,
-								(
+										lows,
-									model,
+										highs,
-									self.dot_inputs_array,
+										self.dot_pair_inputs_array,
-									lows,
+										pair_lows,
-									highs,
+										pair_highs,
-									self.monte_carlo_count,
+										self.monte_carlo_count,
-									seed,
+										seed,
-								)
+									)
-								for seed in seeds
+									for seed in seeds
-							],
+								],
-							self.chunksize,
+								self.chunksize,
+							)
+						)
+					elif self.use_pair_phase_measurements:
+						current_success = sum(
+							pool.imap_unordered(
+								get_a_result_fast_filter_pairs,
+								[
+									(
+										model,
+										self.dot_pair_inputs_array,
+										pair_phase_lows,
+										pair_phase_highs,
+										self.monte_carlo_count,
+										seed,
+									)
+									for seed in seeds
+								],
+								self.chunksize,
+							)
+						)
+					else:
+
+						current_success = sum(
+							pool.imap_unordered(
+								get_a_result_fast_filter,
+								[
+									(
+										model,
+										self.dot_inputs_array,
+										lows,
+										highs,
+										self.monte_carlo_count,
+										seed,
+									)
+									for seed in seeds
+								],
+								self.chunksize,
+							)
 						)
-					)
 
 					cycle_success += current_success
 					_logger.debug(f"current running successes: {cycle_success}")

deepdog/subset_simulation/__init__.py

@@ -0,0 +1,3 @@
+from deepdog.subset_simulation.subset_simulation_impl import SubsetSimulation
+
+__all__ = ["SubsetSimulation"]

deepdog/subset_simulation/subset_simulation_impl.py

@@ -0,0 +1,388 @@
+import logging
+import numpy
+import pdme.measurement
+import pdme.measurement.input_types
+import pdme.subspace_simulation
+from typing import Sequence, Tuple, Optional
+
+from dataclasses import dataclass
+
+_logger = logging.getLogger(__name__)
+
+
+@dataclass
+class SubsetSimulationResult:
+	probs_list: Sequence[Tuple]
+	over_target_cost: Optional[float]
+	over_target_likelihood: Optional[float]
+	under_target_cost: Optional[float]
+	under_target_likelihood: Optional[float]
+	lowest_likelihood: Optional[float]
+
+
+class SubsetSimulation:
+	def __init__(
+		self,
+		model_name_pair,
+		dot_inputs,
+		actual_measurements: Sequence[pdme.measurement.DotMeasurement],
+		n_c: int,
+		n_s: int,
+		m_max: int,
+		target_cost: Optional[float] = None,
+		level_0_seed: int = 200,
+		mcmc_seed: int = 20,
+		use_adaptive_steps=True,
+		default_phi_step=0.01,
+		default_theta_step=0.01,
+		default_r_step=0.01,
+		default_w_log_step=0.01,
+		default_upper_w_log_step=4,
+		keep_probs_list=True,
+		dump_last_generation_to_file=False,
+		initial_cost_chunk_size=100,
+	):
+		name, model = model_name_pair
+		self.model_name = name
+		self.model = model
+		_logger.info(f"got model {self.model_name}")
+
+		self.dot_inputs_array = pdme.measurement.input_types.dot_inputs_to_array(
+			dot_inputs
+		)
+		# _logger.debug(f"actual measurements: {actual_measurements}")
+		self.actual_measurement_array = numpy.array([m.v for m in actual_measurements])
+
+		def cost_function_to_use(dipoles_to_test):
+			return pdme.subspace_simulation.proportional_costs_vs_actual_measurement(
+				self.dot_inputs_array, self.actual_measurement_array, dipoles_to_test
+			)
+
+		self.cost_function_to_use = cost_function_to_use
+
+		self.n_c = n_c
+		self.n_s = n_s
+		self.m_max = m_max
+
+		self.level_0_seed = level_0_seed
+		self.mcmc_seed = mcmc_seed
+
+		self.use_adaptive_steps = use_adaptive_steps
+		self.default_phi_step = default_phi_step
+		self.default_theta_step = default_theta_step
+		self.default_r_step = default_r_step
+		self.default_w_log_step = default_w_log_step
+		self.default_upper_w_log_step = default_upper_w_log_step
+
+		_logger.info("using params:")
+		_logger.info(f"\tn_c: {self.n_c}")
+		_logger.info(f"\tn_s: {self.n_s}")
+		_logger.info(f"\tm: {self.m_max}")
+		_logger.info("let's do level 0...")
+
+		self.target_cost = target_cost
+		_logger.info(f"will stop at target cost {target_cost}")
+
+		self.keep_probs_list = keep_probs_list
+		self.dump_last_generations = dump_last_generation_to_file
+
+		self.initial_cost_chunk_size = initial_cost_chunk_size
+
+	def execute(self) -> SubsetSimulationResult:
+
+		probs_list = []
+
+		sample_dipoles = self.model.get_monte_carlo_dipole_inputs(
+			self.n_c * self.n_s,
+			-1,
+			rng_to_use=numpy.random.default_rng(self.level_0_seed),
+		)
+		# _logger.debug(sample_dipoles)
+		# _logger.debug(sample_dipoles.shape)
+
+		raw_costs = []
+		_logger.debug(
+			f"Using iterated cost function thing with chunk size {self.initial_cost_chunk_size}"
+		)
+
+		for x in range(0, len(sample_dipoles), self.initial_cost_chunk_size):
+			_logger.debug(f"doing chunk {x}")
+			raw_costs.extend(
+				self.cost_function_to_use(
+					sample_dipoles[x : x + self.initial_cost_chunk_size]
+				)
+			)
+		costs = numpy.array(raw_costs)
+
+		_logger.debug(f"costs: {costs}")
+		sorted_indexes = costs.argsort()[::-1]
+
+		_logger.debug(costs[sorted_indexes])
+		_logger.debug(sample_dipoles[sorted_indexes])
+
+		sorted_costs = costs[sorted_indexes]
+		sorted_dipoles = sample_dipoles[sorted_indexes]
+
+		threshold_cost = sorted_costs[-self.n_c]
+
+		all_dipoles = numpy.array(
+			[
+				pdme.subspace_simulation.sort_array_of_dipoles_by_frequency(samp)
+				for samp in sorted_dipoles
+			]
+		)
+		all_chains = list(zip(sorted_costs, all_dipoles))
+
+		mcmc_rng = numpy.random.default_rng(self.mcmc_seed)
+
+		for i in range(self.m_max):
+			next_seeds = all_chains[-self.n_c :]
+
+			if self.dump_last_generations:
+				_logger.info("writing out csv file")
+				next_dipoles_seed_dipoles = numpy.array([n[1] for n in next_seeds])
+				for n in range(self.model.n):
+					_logger.info(f"{next_dipoles_seed_dipoles[:, n].shape}")
+					numpy.savetxt(
+						f"generation_{self.n_c}_{self.n_s}_{i}_dipole_{n}.csv",
+						next_dipoles_seed_dipoles[:, n],
+						delimiter=",",
+					)
+
+				next_seeds_as_array = numpy.array([s for _, s in next_seeds])
+				stdevs = self.get_stdevs_from_arrays(next_seeds_as_array)
+				_logger.info(f"got stdevs: {stdevs.stdevs}")
+				all_long_chains = []
+				for seed_index, (c, s) in enumerate(
+					next_seeds[:: len(next_seeds) // 20]
+				):
+					# chain = mcmc(s, threshold_cost, n_s, model, dot_inputs_array, actual_measurement_array, mcmc_rng, curr_cost=c, stdevs=stdevs)
+					# until new version gotta do
+					_logger.debug(f"\t{seed_index}: doing long chain on the next seed")
+
+					long_chain = self.model.get_mcmc_chain(
+						s,
+						self.cost_function_to_use,
+						1000,
+						threshold_cost,
+						stdevs,
+						initial_cost=c,
+						rng_arg=mcmc_rng,
+					)
+					for _, chained in long_chain:
+						all_long_chains.append(chained)
+				all_long_chains_array = numpy.array(all_long_chains)
+				for n in range(self.model.n):
+					_logger.info(f"{all_long_chains_array[:, n].shape}")
+					numpy.savetxt(
+						f"long_chain_generation_{self.n_c}_{self.n_s}_{i}_dipole_{n}.csv",
+						all_long_chains_array[:, n],
+						delimiter=",",
+					)
+
+			if self.keep_probs_list:
+				for cost_index, cost_chain in enumerate(all_chains[: -self.n_c]):
+					probs_list.append(
+						(
+							((self.n_c * self.n_s - cost_index) / (self.n_c * self.n_s))
+							/ (self.n_s ** (i)),
+							cost_chain[0],
+							i + 1,
+						)
+					)
+
+			next_seeds_as_array = numpy.array([s for _, s in next_seeds])
+
+			stdevs = self.get_stdevs_from_arrays(next_seeds_as_array)
+			_logger.info(f"got stdevs: {stdevs.stdevs}")
+			_logger.debug("Starting the MCMC")
+			all_chains = []
+			for seed_index, (c, s) in enumerate(next_seeds):
+				# chain = mcmc(s, threshold_cost, n_s, model, dot_inputs_array, actual_measurement_array, mcmc_rng, curr_cost=c, stdevs=stdevs)
+				# until new version gotta do
+				_logger.debug(
+					f"\t{seed_index}: getting another chain from the next seed"
+				)
+				chain = self.model.get_mcmc_chain(
+					s,
+					self.cost_function_to_use,
+					self.n_s,
+					threshold_cost,
+					stdevs,
+					initial_cost=c,
+					rng_arg=mcmc_rng,
+				)
+				for cost, chained in chain:
+					try:
+						filtered_cost = cost[0]
+					except (IndexError, TypeError):
+						filtered_cost = cost
+					all_chains.append((filtered_cost, chained))
+			_logger.debug("finished mcmc")
+			# _logger.debug(all_chains)
+
+			all_chains.sort(key=lambda c: c[0], reverse=True)
+			_logger.debug("finished sorting all_chains")
+
+			threshold_cost = all_chains[-self.n_c][0]
+			_logger.info(
+				f"current threshold cost: {threshold_cost}, at P = (1 / {self.n_s})^{i + 1}"
+			)
+			if (self.target_cost is not None) and (threshold_cost < self.target_cost):
+				_logger.info(
+					f"got a threshold cost {threshold_cost}, less than {self.target_cost}. will leave early"
+				)
+
+				cost_list = [c[0] for c in all_chains]
+				over_index = reverse_bisect_right(cost_list, self.target_cost)
+
+				shorter_probs_list = []
+				for cost_index, cost_chain in enumerate(all_chains):
+					if self.keep_probs_list:
+						probs_list.append(
+							(
+								(
+									(self.n_c * self.n_s - cost_index)
+									/ (self.n_c * self.n_s)
+								)
+								/ (self.n_s ** (i)),
+								cost_chain[0],
+								i + 1,
+							)
+						)
+					shorter_probs_list.append(
+						(
+							cost_chain[0],
+							((self.n_c * self.n_s - cost_index) / (self.n_c * self.n_s))
+							/ (self.n_s ** (i)),
+						)
+					)
+				# _logger.info(shorter_probs_list)
+				result = SubsetSimulationResult(
+					probs_list=probs_list,
+					over_target_cost=shorter_probs_list[over_index - 1][0],
+					over_target_likelihood=shorter_probs_list[over_index - 1][1],
+					under_target_cost=shorter_probs_list[over_index][0],
+					under_target_likelihood=shorter_probs_list[over_index][1],
+					lowest_likelihood=shorter_probs_list[-1][1],
+				)
+				return result
+
+			# _logger.debug([c[0] for c in all_chains[-n_c:]])
+			_logger.info(f"doing level {i + 1}")
+
+		if self.keep_probs_list:
+			for cost_index, cost_chain in enumerate(all_chains):
+				probs_list.append(
+					(
+						((self.n_c * self.n_s - cost_index) / (self.n_c * self.n_s))
+						/ (self.n_s ** (self.m_max)),
+						cost_chain[0],
+						self.m_max + 1,
+					)
+				)
+		threshold_cost = all_chains[-self.n_c][0]
+		_logger.info(
+			f"final threshold cost: {threshold_cost}, at P = (1 / {self.n_s})^{self.m_max + 1}"
+		)
+		for a in all_chains[-10:]:
+			_logger.info(a)
+		# for prob, prob_cost in probs_list:
+		# 	_logger.info(f"\t{prob}: {prob_cost}")
+		probs_list.sort(key=lambda c: c[0], reverse=True)
+
+		min_likelihood = ((1) / (self.n_c * self.n_s)) / (self.n_s ** (self.m_max))
+
+		result = SubsetSimulationResult(
+			probs_list=probs_list,
+			over_target_cost=None,
+			over_target_likelihood=None,
+			under_target_cost=None,
+			under_target_likelihood=None,
+			lowest_likelihood=min_likelihood,
+		)
+		return result
+
+	def get_stdevs_from_arrays(
+		self, array
+	) -> pdme.subspace_simulation.MCMCStandardDeviation:
+		# stdevs = get_stdevs_from_arrays(next_seeds_as_array, model)
+		if self.use_adaptive_steps:
+
+			stdev_array = []
+			count = array.shape[1]
+			for dipole_index in range(count):
+				selected = array[:, dipole_index]
+				pxs = selected[:, 0]
+				pys = selected[:, 1]
+				pzs = selected[:, 2]
+				thetas = numpy.arccos(pzs / self.model.pfixed)
+				phis = numpy.arctan2(pys, pxs)
+
+				rstdevs = numpy.maximum(
+					numpy.std(selected, axis=0)[3:6],
+					self.default_r_step / (self.n_s * 10),
+				)
+				frequency_stdevs = numpy.minimum(
+					numpy.maximum(
+						numpy.std(numpy.log(selected[:, -1])),
+						self.default_w_log_step / (self.n_s * 10),
+					),
+					self.default_upper_w_log_step,
+				)
+				stdev_array.append(
+					pdme.subspace_simulation.DipoleStandardDeviation(
+						p_theta_step=max(
+							numpy.std(thetas), self.default_theta_step / (self.n_s * 10)
+						),
+						p_phi_step=max(
+							numpy.std(phis), self.default_phi_step / (self.n_s * 10)
+						),
+						rx_step=rstdevs[0],
+						ry_step=rstdevs[1],
+						rz_step=rstdevs[2],
+						w_log_step=frequency_stdevs,
+					)
+				)
+		else:
+			default_stdev = pdme.subspace_simulation.DipoleStandardDeviation(
+				self.default_phi_step,
+				self.default_theta_step,
+				self.default_r_step,
+				self.default_r_step,
+				self.default_r_step,
+				self.default_w_log_step,
+			)
+			stdev_array = [default_stdev]
+		stdevs = pdme.subspace_simulation.MCMCStandardDeviation(stdev_array)
+		return stdevs
+
+
+def reverse_bisect_right(a, x, lo=0, hi=None):
+	"""Return the index where to insert item x in list a, assuming a is sorted in descending order.
+
+	The return value i is such that all e in a[:i] have e >= x, and all e in
+	a[i:] have e < x.  So if x already appears in the list, a.insert(x) will
+	insert just after the rightmost x already there.
+
+	Optional args lo (default 0) and hi (default len(a)) bound the
+	slice of a to be searched.
+
+	Essentially, the function returns number of elements in a which are >= than x.
+	>>> a = [8, 6, 5, 4, 2]
+	>>> reverse_bisect_right(a, 5)
+	3
+	>>> a[:reverse_bisect_right(a, 5)]
+	[8, 6, 5]
+	"""
+	if lo < 0:
+		raise ValueError("lo must be non-negative")
+	if hi is None:
+		hi = len(a)
+	while lo < hi:
+		mid = (lo + hi) // 2
+		if x > a[mid]:
+			hi = mid
+		else:
+			lo = mid + 1
+	return lo

deepdog/temp_aware_real_spectrum_run.py

@@ -40,8 +40,6 @@ def get_a_result_fast_filter(input) -> int:
 	for temp in dot_inputs_dict.keys():
 		dot_inputs = dot_inputs_dict[temp]
 		lows, highs = low_high_dict[temp]
-		_logger.info(f"current sample length: {len(current_sample)}")
-		_logger.info(f"workng on temp {temp}")
 		for di, low, high in zip(dot_inputs, lows, highs):
 
 			if len(current_sample) < 1:
@@ -92,6 +90,7 @@ class TempAwareRealSpectrumRun:
 		max_monte_carlo_cycles_steps: int = 10,
 		chunksize: int = CHUNKSIZE,
 		initial_seed: int = 12345,
+		cap_core_count: int = 0,
 	) -> None:
 		self.measurements_dict = measurements_dict
 		self.dot_inputs_dict = {
@@ -128,6 +127,8 @@ class TempAwareRealSpectrumRun:
 		self.filename = f"{timestamp}-{filename_slug}.realdata.{ff_string}.bayesrun.csv"
 		self.initial_seed = initial_seed
 
+		self.cap_core_count = cap_core_count
+
 	def go(self) -> None:
 		with open(self.filename, "a", newline="") as outfile:
 			writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect="unix")
@@ -148,11 +149,14 @@ class TempAwareRealSpectrumRun:
 
 		results = []
 		_logger.debug("Going to iterate over models now")
+		core_count = multiprocessing.cpu_count() - 1 or 1
+		if (self.cap_core_count >= 1) and (self.cap_core_count < core_count):
+			core_count = self.cap_core_count
+		_logger.info(f"Using {core_count} cores")
 		for model_count, (model, model_name) in enumerate(
 			zip(self.models, self.model_names)
 		):
 			_logger.debug(f"Doing model #{model_count}: {model_name}")
-			core_count = multiprocessing.cpu_count() - 1 or 1
 			with multiprocessing.Pool(core_count) as pool:
 				cycle_count = 0
 				cycle_success = 0

do.sh

@@ -18,7 +18,7 @@ test() {
 
 fmt() {
 	poetry run black .
-	find . -type f -name "*.py" -exec sed -i -e 's/    /\t/g' {} \;
+	find . -not \( -path "./.*" -type d -prune \) -type f -name "*.py" -exec sed -i -e 's/    /\t/g' {} \;
 }
 
 release() {

poetry.lock

@@ -20,24 +20,9 @@ d = ["aiohttp (>=3.7.4)"]
 jupyter = ["ipython (>=7.8.0)", "tokenize-rt (>=3.2.0)"]
 uvloop = ["uvloop (>=0.15.2)"]
 
-[[package]]
-name = "bleach"
-version = "6.0.0"
-description = "An easy safelist-based HTML-sanitizing tool."
-category = "dev"
-optional = false
-python-versions = ">=3.7"
-
-[package.dependencies]
-six = ">=1.9.0"
-webencodings = "*"
-
-[package.extras]
-css = ["tinycss2 (>=1.1.0,<1.2)"]
-
 [[package]]
 name = "certifi"
-version = "2022.12.7"
+version = "2024.2.2"
 description = "Python package for providing Mozilla's CA Bundle."
 category = "dev"
 optional = false
@@ -45,18 +30,18 @@ python-versions = ">=3.6"
 
 [[package]]
 name = "cffi"
-version = "1.15.1"
+version = "1.16.0"
 description = "Foreign Function Interface for Python calling C code."
 category = "dev"
 optional = false
-python-versions = "*"
+python-versions = ">=3.8"
 
 [package.dependencies]
 pycparser = "*"
 
 [[package]]
 name = "charset-normalizer"
-version = "3.1.0"
+version = "3.3.2"
 description = "The Real First Universal Charset Detector. Open, modern and actively maintained alternative to Chardet."
 category = "dev"
 optional = false
@@ -64,7 +49,7 @@ python-versions = ">=3.7.0"
 
 [[package]]
 name = "click"
-version = "8.1.3"
+version = "8.1.7"
 description = "Composable command line interface toolkit"
 category = "dev"
 optional = false
@@ -94,11 +79,11 @@ python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*,!=3.6.*,>=2.7
 
 [[package]]
 name = "coverage"
-version = "7.2.3"
+version = "7.4.3"
 description = "Code coverage measurement for Python"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.dependencies]
 tomli = {version = "*", optional = true, markers = "python_full_version <= \"3.11.0a6\" and extra == \"toml\""}
@@ -108,28 +93,28 @@ toml = ["tomli"]
 
 [[package]]
 name = "cryptography"
-version = "40.0.1"
+version = "42.0.5"
 description = "cryptography is a package which provides cryptographic recipes and primitives to Python developers."
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.dependencies]
-cffi = ">=1.12"
+cffi = {version = ">=1.12", markers = "platform_python_implementation != \"PyPy\""}
 
 [package.extras]
 docs = ["sphinx (>=5.3.0)", "sphinx-rtd-theme (>=1.1.1)"]
-docstest = ["pyenchant (>=1.6.11)", "twine (>=1.12.0)", "sphinxcontrib-spelling (>=4.0.1)"]
+docstest = ["pyenchant (>=1.6.11)", "readme-renderer", "sphinxcontrib-spelling (>=4.0.1)"]
-pep8test = ["black", "ruff", "mypy", "check-manifest"]
+nox = ["nox"]
-sdist = ["setuptools-rust (>=0.11.4)"]
+pep8test = ["ruff", "mypy", "check-sdist", "click"]
+sdist = ["build"]
 ssh = ["bcrypt (>=3.1.5)"]
-test = ["pytest (>=6.2.0)", "pytest-shard (>=0.1.2)", "pytest-benchmark", "pytest-cov", "pytest-subtests", "pytest-xdist", "pretend", "iso8601"]
+test = ["pytest (>=6.2.0)", "pytest-benchmark", "pytest-cov", "pytest-xdist", "pretend", "certifi"]
 test-randomorder = ["pytest-randomly"]
-tox = ["tox"]
 
 [[package]]
 name = "docutils"
-version = "0.19"
+version = "0.20.1"
 description = "Docutils -- Python Documentation Utilities"
 category = "dev"
 optional = false
@@ -145,7 +130,7 @@ python-versions = ">=3.5,<4.0"
 
 [[package]]
 name = "exceptiongroup"
-version = "1.1.1"
+version = "1.2.0"
 description = "Backport of PEP 654 (exception groups)"
 category = "dev"
 optional = false
@@ -169,7 +154,7 @@ pyflakes = ">=2.4.0,<2.5.0"
 
 [[package]]
 name = "gitdb"
-version = "4.0.10"
+version = "4.0.11"
 description = "Git Object Database"
 category = "dev"
 optional = false
@@ -180,7 +165,7 @@ smmap = ">=3.0.1,<6"
 
 [[package]]
 name = "gitpython"
-version = "3.1.31"
+version = "3.1.42"
 description = "GitPython is a Python library used to interact with Git repositories"
 category = "dev"
 optional = false
@@ -189,9 +174,12 @@ python-versions = ">=3.7"
 [package.dependencies]
 gitdb = ">=4.0.1,<5"
 
+[package.extras]
+test = ["black", "coverage", "ddt (>=1.1.1,!=1.4.3)", "mypy", "pre-commit", "pytest (>=7.3.1)", "pytest-cov", "pytest-instafail", "pytest-mock", "pytest-sugar", "mock"]
+
 [[package]]
 name = "idna"
-version = "3.4"
+version = "3.6"
 description = "Internationalized Domain Names in Applications (IDNA)"
 category = "dev"
 optional = false
@@ -199,34 +187,34 @@ python-versions = ">=3.5"
 
 [[package]]
 name = "importlib-metadata"
-version = "6.2.1"
+version = "7.0.1"
 description = "Read metadata from Python packages"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.dependencies]
 zipp = ">=0.5"
 
 [package.extras]
-docs = ["sphinx (>=3.5)", "jaraco.packaging (>=9)", "rst.linker (>=1.9)", "furo", "sphinx-lint", "jaraco.tidelift (>=1.4)"]
+docs = ["sphinx (>=3.5)", "sphinx (<7.2.5)", "jaraco.packaging (>=9.3)", "rst.linker (>=1.9)", "furo", "sphinx-lint", "jaraco.tidelift (>=1.4)"]
 perf = ["ipython"]
-testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "flake8 (<5)", "pytest-cov", "pytest-enabler (>=1.3)", "packaging", "pyfakefs", "flufl.flake8", "pytest-perf (>=0.9.2)", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)", "pytest-flake8", "importlib-resources (>=1.3)"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=2.2)", "pytest-ruff", "packaging", "pyfakefs", "flufl.flake8", "pytest-perf (>=0.9.2)", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)", "importlib-resources (>=1.3)"]
 
 [[package]]
 name = "importlib-resources"
-version = "5.12.0"
+version = "6.1.2"
 description = "Read resources from Python packages"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.dependencies]
 zipp = {version = ">=3.1.0", markers = "python_version < \"3.10\""}
 
 [package.extras]
-docs = ["sphinx (>=3.5)", "jaraco.packaging (>=9)", "rst.linker (>=1.9)", "furo", "sphinx-lint", "jaraco.tidelift (>=1.4)"]
+docs = ["sphinx (>=3.5)", "sphinx (<7.2.5)", "jaraco.packaging (>=9.3)", "rst.linker (>=1.9)", "furo", "sphinx-lint", "jaraco.tidelift (>=1.4)"]
-testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "flake8 (<5)", "pytest-cov", "pytest-enabler (>=1.3)", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)", "pytest-flake8"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=2.2)", "pytest-ruff (>=0.2.1)", "zipp (>=3.17)", "pytest-mypy"]
 
 [[package]]
 name = "iniconfig"
@@ -238,26 +226,26 @@ python-versions = ">=3.7"
 
 [[package]]
 name = "invoke"
-version = "1.7.3"
+version = "2.2.0"
 description = "Pythonic task execution"
 category = "dev"
 optional = false
-python-versions = "*"
+python-versions = ">=3.6"
 
 [[package]]
 name = "jaraco.classes"
-version = "3.2.3"
+version = "3.3.1"
 description = "Utility functions for Python class constructs"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.dependencies]
 more-itertools = "*"
 
 [package.extras]
-docs = ["sphinx (>=3.5)", "jaraco.packaging (>=9)", "rst.linker (>=1.9)", "jaraco.tidelift (>=1.4)"]
+docs = ["sphinx (>=3.5)", "sphinx (<7.2.5)", "jaraco.packaging (>=9.3)", "rst.linker (>=1.9)", "furo", "sphinx-lint", "jaraco.tidelift (>=1.4)"]
-testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "flake8 (<5)", "pytest-cov", "pytest-enabler (>=1.3)", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=2.2)", "pytest-ruff (>=0.2.1)", "pytest-mypy"]
 
 [[package]]
 name = "jeepney"
@@ -273,11 +261,11 @@ trio = ["trio", "async-generator"]
 
 [[package]]
 name = "keyring"
-version = "23.13.1"
+version = "24.3.1"
 description = "Store and access your passwords safely."
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.dependencies]
 importlib-metadata = {version = ">=4.11.4", markers = "python_version < \"3.12\""}
@@ -288,9 +276,9 @@ pywin32-ctypes = {version = ">=0.2.0", markers = "sys_platform == \"win32\""}
 SecretStorage = {version = ">=3.2", markers = "sys_platform == \"linux\""}
 
 [package.extras]
-completion = ["shtab"]
+completion = ["shtab (>=1.1.0)"]
-docs = ["sphinx (>=3.5)", "jaraco.packaging (>=9)", "rst.linker (>=1.9)", "furo", "jaraco.tidelift (>=1.4)"]
+docs = ["sphinx (>=3.5)", "sphinx (<7.2.5)", "jaraco.packaging (>=9.3)", "rst.linker (>=1.9)", "furo", "sphinx-lint", "jaraco.tidelift (>=1.4)"]
-testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "flake8 (<5)", "pytest-cov", "pytest-enabler (>=1.3)", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)", "pytest-flake8"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=2.2)", "pytest-ruff (>=0.2.1)", "pytest-mypy"]
 
 [[package]]
 name = "mccabe"
@@ -302,11 +290,11 @@ python-versions = "*"
 
 [[package]]
 name = "more-itertools"
-version = "9.1.0"
+version = "10.2.0"
 description = "More routines for operating on iterables, beyond itertools"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [[package]]
 name = "mypy"
@@ -334,6 +322,14 @@ category = "dev"
 optional = false
 python-versions = ">=3.5"
 
+[[package]]
+name = "nh3"
+version = "0.2.15"
+description = "Python bindings to the ammonia HTML sanitization library."
+category = "dev"
+optional = false
+python-versions = "*"
+
 [[package]]
 name = "numpy"
 version = "1.22.3"
@@ -344,7 +340,7 @@ python-versions = ">=3.8"
 
 [[package]]
 name = "packaging"
-version = "23.0"
+version = "23.2"
 description = "Core utilities for Python packages"
 category = "dev"
 optional = false
@@ -352,19 +348,19 @@ python-versions = ">=3.7"
 
 [[package]]
 name = "pathspec"
-version = "0.11.1"
+version = "0.12.1"
 description = "Utility library for gitignore style pattern matching of file paths."
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [[package]]
 name = "pdme"
-version = "0.8.8"
+version = "0.9.3"
 description = "Python dipole model evaluator"
 category = "main"
 optional = false
-python-versions = ">=3.8,<3.10"
+python-versions = ">=3.8.1,<3.10"
 
 [package.dependencies]
 numpy = ">=1.22.3,<2.0.0"
@@ -383,23 +379,23 @@ testing = ["pytest", "pytest-cov"]
 
 [[package]]
 name = "platformdirs"
-version = "3.2.0"
+version = "4.2.0"
 description = "A small Python package for determining appropriate platform-specific dirs, e.g. a \"user data dir\"."
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.extras]
-docs = ["furo (>=2022.12.7)", "proselint (>=0.13)", "sphinx-autodoc-typehints (>=1.22,!=1.23.4)", "sphinx (>=6.1.3)"]
+docs = ["furo (>=2023.9.10)", "proselint (>=0.13)", "sphinx-autodoc-typehints (>=1.25.2)", "sphinx (>=7.2.6)"]
-test = ["appdirs (==1.4.4)", "covdefaults (>=2.3)", "pytest-cov (>=4)", "pytest-mock (>=3.10)", "pytest (>=7.2.2)"]
+test = ["appdirs (==1.4.4)", "covdefaults (>=2.3)", "pytest-cov (>=4.1)", "pytest-mock (>=3.12)", "pytest (>=7.4.3)"]
 
 [[package]]
 name = "pluggy"
-version = "1.0.0"
+version = "1.4.0"
 description = "plugin and hook calling mechanisms for python"
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.8"
 
 [package.extras]
 dev = ["pre-commit", "tox"]
@@ -431,41 +427,42 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
 
 [[package]]
 name = "pygments"
-version = "2.14.0"
+version = "2.17.2"
 description = "Pygments is a syntax highlighting package written in Python."
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.extras]
 plugins = ["importlib-metadata"]
+windows-terminal = ["colorama (>=0.4.6)"]
 
 [[package]]
 name = "pytest"
-version = "7.3.0"
+version = "8.0.2"
 description = "pytest: simple powerful testing with Python"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.dependencies]
 colorama = {version = "*", markers = "sys_platform == \"win32\""}
 exceptiongroup = {version = ">=1.0.0rc8", markers = "python_version < \"3.11\""}
 iniconfig = "*"
 packaging = "*"
-pluggy = ">=0.12,<2.0"
+pluggy = ">=1.3.0,<2.0"
 tomli = {version = ">=1.0.0", markers = "python_version < \"3.11\""}
 
 [package.extras]
-testing = ["argcomplete", "attrs (>=19.2.0)", "hypothesis (>=3.56)", "mock", "nose", "pygments (>=2.7.2)", "requests", "xmlschema"]
+testing = ["argcomplete", "attrs (>=19.2.0)", "hypothesis (>=3.56)", "mock", "nose", "pygments (>=2.7.2)", "requests", "setuptools", "xmlschema"]
 
 [[package]]
 name = "pytest-cov"
-version = "3.0.0"
+version = "4.1.0"
 description = "Pytest plugin for measuring coverage."
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.dependencies]
 coverage = {version = ">=5.2.1", extras = ["toml"]}
@@ -476,7 +473,7 @@ testing = ["fields", "hunter", "process-tests", "six", "pytest-xdist", "virtuale
 
 [[package]]
 name = "python-gitlab"
-version = "3.13.0"
+version = "3.15.0"
 description = "Interact with GitLab API"
 category = "dev"
 optional = false
@@ -492,7 +489,7 @@ yaml = ["PyYaml (>=5.2)"]
 
 [[package]]
 name = "python-semantic-release"
-version = "7.33.2"
+version = "7.34.6"
 description = "Automatic Semantic Versioning for Python projects"
 category = "dev"
 optional = false
@@ -503,7 +500,7 @@ click = ">=7,<9"
 click-log = ">=0.3,<1"
 dotty-dict = ">=1.3.0,<2"
 gitpython = ">=3.0.8,<4"
-invoke = ">=1.4.1,<2"
+invoke = ">=1.4.1,<3"
 packaging = "*"
 python-gitlab = ">=2,<4"
 requests = ">=2.25,<3"
@@ -513,29 +510,29 @@ twine = ">=3,<4"
 
 [package.extras]
 dev = ["tox", "isort", "black"]
-docs = ["Sphinx (==1.3.6)", "Jinja2 (==3.0.3)"]
+docs = ["Sphinx (==1.8.6)", "Jinja2 (==3.0.3)"]
 mypy = ["mypy", "types-requests"]
 test = ["coverage (>=5,<6)", "pytest (>=7,<8)", "pytest-xdist (>=1,<2)", "pytest-mock (>=2,<3)", "responses (==0.13.3)", "mock (==1.3.0)"]
 
 [[package]]
 name = "pywin32-ctypes"
-version = "0.2.0"
+version = "0.2.2"
-description = ""
+description = "A (partial) reimplementation of pywin32 using ctypes/cffi"
 category = "dev"
 optional = false
-python-versions = "*"
+python-versions = ">=3.6"
 
 [[package]]
 name = "readme-renderer"
-version = "37.3"
+version = "43.0"
-description = "readme_renderer is a library for rendering \"readme\" descriptions for Warehouse"
+description = "readme_renderer is a library for rendering readme descriptions for Warehouse"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.dependencies]
-bleach = ">=2.1.0"
 docutils = ">=0.13.1"
+nh3 = ">=0.2.14"
 Pygments = ">=2.5.1"
 
 [package.extras]
@@ -543,17 +540,17 @@ md = ["cmarkgfm (>=0.8.0)"]
 
 [[package]]
 name = "requests"
-version = "2.28.2"
+version = "2.31.0"
 description = "Python HTTP for Humans."
 category = "dev"
 optional = false
-python-versions = ">=3.7, <4"
+python-versions = ">=3.7"
 
 [package.dependencies]
 certifi = ">=2017.4.17"
 charset-normalizer = ">=2,<4"
 idna = ">=2.5,<4"
-urllib3 = ">=1.21.1,<1.27"
+urllib3 = ">=1.21.1,<3"
 
 [package.extras]
 socks = ["PySocks (>=1.5.6,!=1.5.7)"]
@@ -561,7 +558,7 @@ use_chardet_on_py3 = ["chardet (>=3.0.2,<6)"]
 
 [[package]]
 name = "requests-toolbelt"
-version = "0.10.1"
+version = "1.0.0"
 description = "A utility belt for advanced users of python-requests"
 category = "dev"
 optional = false
@@ -617,21 +614,24 @@ category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
 
-[[package]]
-name = "six"
-version = "1.16.0"
-description = "Python 2 and 3 compatibility utilities"
-category = "dev"
-optional = false
-python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*"
-
 [[package]]
 name = "smmap"
-version = "5.0.0"
+version = "5.0.1"
 description = "A pure Python implementation of a sliding window memory map manager"
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
+
+[[package]]
+name = "syrupy"
+version = "4.6.1"
+description = "Pytest Snapshot Test Utility"
+category = "dev"
+optional = false
+python-versions = ">=3.8.1,<4"
+
+[package.dependencies]
+pytest = ">=7.0.0,<9.0.0"
 
 [[package]]
 name = "tomli"
@@ -643,7 +643,7 @@ python-versions = ">=3.7"
 
 [[package]]
 name = "tomlkit"
-version = "0.11.7"
+version = "0.12.4"
 description = "Style preserving TOML library"
 category = "dev"
 optional = false
@@ -651,7 +651,7 @@ python-versions = ">=3.7"
 
 [[package]]
 name = "tqdm"
-version = "4.65.0"
+version = "4.66.2"
 description = "Fast, Extensible Progress Meter"
 category = "dev"
 optional = false
@@ -661,7 +661,7 @@ python-versions = ">=3.7"
 colorama = {version = "*", markers = "platform_system == \"Windows\""}
 
 [package.extras]
-dev = ["py-make (>=0.1.0)", "twine", "wheel"]
+dev = ["pytest (>=6)", "pytest-cov", "pytest-timeout", "pytest-xdist"]
 notebook = ["ipywidgets (>=6)"]
 slack = ["slack-sdk"]
 telegram = ["requests"]
@@ -688,60 +688,49 @@ urllib3 = ">=1.26.0"
 
 [[package]]
 name = "typing-extensions"
-version = "4.5.0"
+version = "4.10.0"
-description = "Backported and Experimental Type Hints for Python 3.7+"
+description = "Backported and Experimental Type Hints for Python 3.8+"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [[package]]
 name = "urllib3"
-version = "1.26.15"
+version = "2.2.1"
 description = "HTTP library with thread-safe connection pooling, file post, and more."
 category = "dev"
 optional = false
-python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*"
+python-versions = ">=3.8"
 
 [package.extras]
-brotli = ["brotlicffi (>=0.8.0)", "brotli (>=1.0.9)", "brotlipy (>=0.6.0)"]
+brotli = ["brotli (>=1.0.9)", "brotlicffi (>=0.8.0)"]
-secure = ["pyOpenSSL (>=0.14)", "cryptography (>=1.3.4)", "idna (>=2.0.0)", "certifi", "urllib3-secure-extra", "ipaddress"]
+h2 = ["h2 (>=4,<5)"]
-socks = ["PySocks (>=1.5.6,!=1.5.7,<2.0)"]
+socks = ["pysocks (>=1.5.6,!=1.5.7,<2.0)"]
-
+zstd = ["zstandard (>=0.18.0)"]
-[[package]]
-name = "webencodings"
-version = "0.5.1"
-description = "Character encoding aliases for legacy web content"
-category = "dev"
-optional = false
-python-versions = "*"
 
 [[package]]
 name = "zipp"
-version = "3.15.0"
+version = "3.17.0"
 description = "Backport of pathlib-compatible object wrapper for zip files"
 category = "dev"
 optional = false
-python-versions = ">=3.7"
+python-versions = ">=3.8"
 
 [package.extras]
-docs = ["sphinx (>=3.5)", "jaraco.packaging (>=9)", "rst.linker (>=1.9)", "furo", "sphinx-lint", "jaraco.tidelift (>=1.4)"]
+docs = ["sphinx (>=3.5)", "sphinx (<7.2.5)", "jaraco.packaging (>=9.3)", "rst.linker (>=1.9)", "furo", "sphinx-lint", "jaraco.tidelift (>=1.4)"]
-testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "flake8 (<5)", "pytest-cov", "pytest-enabler (>=1.3)", "jaraco.itertools", "jaraco.functools", "more-itertools", "big-o", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)", "pytest-flake8"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=2.2)", "pytest-ruff", "jaraco.itertools", "jaraco.functools", "more-itertools", "big-o", "pytest-ignore-flaky", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)"]
 
 [metadata]
 lock-version = "1.1"
-python-versions = "^3.8,<3.10"
+python-versions = ">=3.8.1,<3.10"
-content-hash = "d32b74325a18dc187501980f37d128a2a07d7bb0e4ea2c5cb14cf14f8b7a0222"
+content-hash = "b7f33da5b5a2af6bcb2a4c95cf391d04a76047d4f7e5c105b7cc38c73563fa51"
 
 [metadata.files]
 black = []
-bleach = []
 certifi = []
 cffi = []
 charset-normalizer = []
-click = [
+click = []
-    {file = "click-8.1.3-py3-none-any.whl", hash = "sha256:bb4d8133cb15a609f44e8213d9b391b0809795062913b383c62be0ee95b1db48"},
-    {file = "click-8.1.3.tar.gz", hash = "sha256:7682dc8afb30297001674575ea00d1814d808d6a36af415a82bd481d37ba7b8e"},
-]
 click-log = []
 colorama = []
 coverage = []
@@ -749,10 +738,7 @@ cryptography = []
 docutils = []
 dotty-dict = []
 exceptiongroup = []
-flake8 = [
+flake8 = []
-    {file = "flake8-4.0.1-py2.py3-none-any.whl", hash = "sha256:479b1304f72536a55948cb40a32dce8bb0ffe3501e26eaf292c7e60eb5e0428d"},
-    {file = "flake8-4.0.1.tar.gz", hash = "sha256:806e034dda44114815e23c16ef92f95c91e4c71100ff52813adf7132a6ad870d"},
-]
 gitdb = []
 gitpython = []
 idna = []
@@ -763,103 +749,40 @@ invoke = []
 "jaraco.classes" = []
 jeepney = []
 keyring = []
-mccabe = [
+mccabe = []
-    {file = "mccabe-0.6.1-py2.py3-none-any.whl", hash = "sha256:ab8a6258860da4b6677da4bd2fe5dc2c659cff31b3ee4f7f5d64e79735b80d42"},
-    {file = "mccabe-0.6.1.tar.gz", hash = "sha256:dd8d182285a0fe56bace7f45b5e7d1a6ebcbf524e8f3bd87eb0f125271b8831f"},
-]
 more-itertools = []
 mypy = []
 mypy-extensions = []
-numpy = [
+nh3 = []
-    {file = "numpy-1.22.3-cp310-cp310-macosx_10_14_x86_64.whl", hash = "sha256:92bfa69cfbdf7dfc3040978ad09a48091143cffb778ec3b03fa170c494118d75"},
+numpy = []
-    {file = "numpy-1.22.3-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:8251ed96f38b47b4295b1ae51631de7ffa8260b5b087808ef09a39a9d66c97ab"},
-    {file = "numpy-1.22.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:48a3aecd3b997bf452a2dedb11f4e79bc5bfd21a1d4cc760e703c31d57c84b3e"},
-    {file = "numpy-1.22.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:a3bae1a2ed00e90b3ba5f7bd0a7c7999b55d609e0c54ceb2b076a25e345fa9f4"},
-    {file = "numpy-1.22.3-cp310-cp310-win32.whl", hash = "sha256:f950f8845b480cffe522913d35567e29dd381b0dc7e4ce6a4a9f9156417d2430"},
-    {file = "numpy-1.22.3-cp310-cp310-win_amd64.whl", hash = "sha256:08d9b008d0156c70dc392bb3ab3abb6e7a711383c3247b410b39962263576cd4"},
-    {file = "numpy-1.22.3-cp38-cp38-macosx_10_14_x86_64.whl", hash = "sha256:201b4d0552831f7250a08d3b38de0d989d6f6e4658b709a02a73c524ccc6ffce"},
-    {file = "numpy-1.22.3-cp38-cp38-macosx_11_0_arm64.whl", hash = "sha256:f8c1f39caad2c896bc0018f699882b345b2a63708008be29b1f355ebf6f933fe"},
-    {file = "numpy-1.22.3-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:568dfd16224abddafb1cbcce2ff14f522abe037268514dd7e42c6776a1c3f8e5"},
-    {file = "numpy-1.22.3-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:3ca688e1b9b95d80250bca34b11a05e389b1420d00e87a0d12dc45f131f704a1"},
-    {file = "numpy-1.22.3-cp38-cp38-win32.whl", hash = "sha256:e7927a589df200c5e23c57970bafbd0cd322459aa7b1ff73b7c2e84d6e3eae62"},
-    {file = "numpy-1.22.3-cp38-cp38-win_amd64.whl", hash = "sha256:07a8c89a04997625236c5ecb7afe35a02af3896c8aa01890a849913a2309c676"},
-    {file = "numpy-1.22.3-cp39-cp39-macosx_10_14_x86_64.whl", hash = "sha256:2c10a93606e0b4b95c9b04b77dc349b398fdfbda382d2a39ba5a822f669a0123"},
-    {file = "numpy-1.22.3-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:fade0d4f4d292b6f39951b6836d7a3c7ef5b2347f3c420cd9820a1d90d794802"},
-    {file = "numpy-1.22.3-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:5bfb1bb598e8229c2d5d48db1860bcf4311337864ea3efdbe1171fb0c5da515d"},
-    {file = "numpy-1.22.3-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:97098b95aa4e418529099c26558eeb8486e66bd1e53a6b606d684d0c3616b168"},
-    {file = "numpy-1.22.3-cp39-cp39-win32.whl", hash = "sha256:fdf3c08bce27132395d3c3ba1503cac12e17282358cb4bddc25cc46b0aca07aa"},
-    {file = "numpy-1.22.3-cp39-cp39-win_amd64.whl", hash = "sha256:639b54cdf6aa4f82fe37ebf70401bbb74b8508fddcf4797f9fe59615b8c5813a"},
-    {file = "numpy-1.22.3-pp38-pypy38_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:c34ea7e9d13a70bf2ab64a2532fe149a9aced424cd05a2c4ba662fd989e3e45f"},
-    {file = "numpy-1.22.3.zip", hash = "sha256:dbc7601a3b7472d559dc7b933b18b4b66f9aa7452c120e87dfb33d02008c8a18"},
-]
 packaging = []
 pathspec = []
 pdme = []
 pkginfo = []
 platformdirs = []
-pluggy = [
+pluggy = []
-    {file = "pluggy-1.0.0-py2.py3-none-any.whl", hash = "sha256:74134bbf457f031a36d68416e1509f34bd5ccc019f0bcc952c7b909d06b37bd3"},
+pycodestyle = []
-    {file = "pluggy-1.0.0.tar.gz", hash = "sha256:4224373bacce55f955a878bf9cfa763c1e360858e330072059e10bad68531159"},
+pycparser = []
-]
+pyflakes = []
-pycodestyle = [
-    {file = "pycodestyle-2.8.0-py2.py3-none-any.whl", hash = "sha256:720f8b39dde8b293825e7ff02c475f3077124006db4f440dcbc9a20b76548a20"},
-    {file = "pycodestyle-2.8.0.tar.gz", hash = "sha256:eddd5847ef438ea1c7870ca7eb78a9d47ce0cdb4851a5523949f2601d0cbbe7f"},
-]
-pycparser = [
-    {file = "pycparser-2.21-py2.py3-none-any.whl", hash = "sha256:8ee45429555515e1f6b185e78100aea234072576aa43ab53aefcae078162fca9"},
-    {file = "pycparser-2.21.tar.gz", hash = "sha256:e644fdec12f7872f86c58ff790da456218b10f863970249516d60a5eaca77206"},
-]
-pyflakes = [
-    {file = "pyflakes-2.4.0-py2.py3-none-any.whl", hash = "sha256:3bb3a3f256f4b7968c9c788781e4ff07dce46bdf12339dcda61053375426ee2e"},
-    {file = "pyflakes-2.4.0.tar.gz", hash = "sha256:05a85c2872edf37a4ed30b0cce2f6093e1d0581f8c19d7393122da7e25b2b24c"},
-]
 pygments = []
 pytest = []
-pytest-cov = [
+pytest-cov = []
-    {file = "pytest-cov-3.0.0.tar.gz", hash = "sha256:e7f0f5b1617d2210a2cabc266dfe2f4c75a8d32fb89eafb7ad9d06f6d076d470"},
-    {file = "pytest_cov-3.0.0-py3-none-any.whl", hash = "sha256:578d5d15ac4a25e5f961c938b85a05b09fdaae9deef3bb6de9a6e766622ca7a6"},
-]
 python-gitlab = []
 python-semantic-release = []
-pywin32-ctypes = [
+pywin32-ctypes = []
-    {file = "pywin32-ctypes-0.2.0.tar.gz", hash = "sha256:24ffc3b341d457d48e8922352130cf2644024a4ff09762a2261fd34c36ee5942"},
-    {file = "pywin32_ctypes-0.2.0-py2.py3-none-any.whl", hash = "sha256:9dc2d991b3479cc2df15930958b674a48a227d5361d413827a4cfd0b5876fc98"},
-]
 readme-renderer = []
 requests = []
 requests-toolbelt = []
-rfc3986 = [
+rfc3986 = []
-    {file = "rfc3986-2.0.0-py2.py3-none-any.whl", hash = "sha256:50b1502b60e289cb37883f3dfd34532b8873c7de9f49bb546641ce9cbd256ebd"},
-    {file = "rfc3986-2.0.0.tar.gz", hash = "sha256:97aacf9dbd4bfd829baad6e6309fa6573aaf1be3f6fa735c8ab05e46cecb261c"},
-]
 scipy = []
 secretstorage = []
-semver = [
+semver = []
-    {file = "semver-2.13.0-py2.py3-none-any.whl", hash = "sha256:ced8b23dceb22134307c1b8abfa523da14198793d9787ac838e70e29e77458d4"},
+smmap = []
-    {file = "semver-2.13.0.tar.gz", hash = "sha256:fa0fe2722ee1c3f57eac478820c3a5ae2f624af8264cbdf9000c980ff7f75e3f"},
+syrupy = []
-]
+tomli = []
-six = [
-    {file = "six-1.16.0-py2.py3-none-any.whl", hash = "sha256:8abb2f1d86890a2dfb989f9a77cfcfd3e47c2a354b01111771326f8aa26e0254"},
-    {file = "six-1.16.0.tar.gz", hash = "sha256:1e61c37477a1626458e36f7b1d82aa5c9b094fa4802892072e49de9c60c4c926"},
-]
-smmap = [
-    {file = "smmap-5.0.0-py3-none-any.whl", hash = "sha256:2aba19d6a040e78d8b09de5c57e96207b09ed71d8e55ce0959eeee6c8e190d94"},
-    {file = "smmap-5.0.0.tar.gz", hash = "sha256:c840e62059cd3be204b0c9c9f74be2c09d5648eddd4580d9314c3ecde0b30936"},
-]
-tomli = [
-    {file = "tomli-2.0.1-py3-none-any.whl", hash = "sha256:939de3e7a6161af0c887ef91b7d41a53e7c5a1ca976325f429cb46ea9bc30ecc"},
-    {file = "tomli-2.0.1.tar.gz", hash = "sha256:de526c12914f0c550d15924c62d72abc48d6fe7364aa87328337a31007fe8a4f"},
-]
 tomlkit = []
 tqdm = []
-twine = [
+twine = []
-    {file = "twine-3.8.0-py3-none-any.whl", hash = "sha256:d0550fca9dc19f3d5e8eadfce0c227294df0a2a951251a4385797c8a6198b7c8"},
-    {file = "twine-3.8.0.tar.gz", hash = "sha256:8efa52658e0ae770686a13b675569328f1fba9837e5de1867bfe5f46a9aefe19"},
-]
 typing-extensions = []
 urllib3 = []
-webencodings = [
-    {file = "webencodings-0.5.1-py2.py3-none-any.whl", hash = "sha256:a0af1213f3c2226497a97e2b3aa01a7e4bee4f403f95be16fc9acd2947514a78"},
-    {file = "webencodings-0.5.1.tar.gz", hash = "sha256:b36a1c245f2d304965eb4e0a82848379241dc04b865afcc4aab16748587e1923"},
-]
 zipp = []

pyproject.toml

@@ -1,22 +1,23 @@
 [tool.poetry]
 name = "deepdog"
-version = "0.6.5"
+version = "0.7.7"
 description = ""
 authors = ["Deepak Mallubhotla <dmallubhotla+github@gmail.com>"]
 
 [tool.poetry.dependencies]
-python = "^3.8,<3.10"
+python = ">=3.8.1,<3.10"
-pdme = "^0.8.6"
+pdme = "^0.9.3"
 numpy = "1.22.3"
 scipy = "1.10"
 
 [tool.poetry.dev-dependencies]
 pytest = ">=6"
 flake8 = "^4.0.1"
-pytest-cov = "^3.0.0"
+pytest-cov = "^4.1.0"
 mypy = "^0.971"
 python-semantic-release = "^7.24.0"
 black = "^22.3.0"
+syrupy = "^4.0.8"
 
 [build-system]
 requires = ["poetry-core>=1.0.0"]

tests/__snapshots__/test_bayes_run_with_ss.ambr

@@ -0,0 +1,177 @@
+# serializer version: 1
+# name: test_basic_analysis
+  list([
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 0.3333333333333333,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.3333333333333333,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.3333333333333333,
+      'dipole_frequency_1': 0.006029931414230269,
+      'dipole_frequency_2': 85436.78758379082,
+      'dipole_location_1': array([-4.76615152, -6.33160296,  5.29522808]),
+      'dipole_location_2': array([-4.72700391, -2.06478573,  6.52467702]),
+      'dipole_moment_1': array([ 860.14181416, -450.27082062, -239.60852996]),
+      'dipole_moment_2': array([ 908.18325588, -208.52681777, -362.93214244]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 0.45,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 0.3103448275862069,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.9,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.6206896551724138,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.06896551724137932,
+      'dipole_frequency_1': 102275.63477261562,
+      'dipole_frequency_2': 1755280.9783485082,
+      'dipole_location_1': array([ 4.71515397, -9.70362197,  5.43016546]),
+      'dipole_location_2': array([3.42476038, 3.88562934, 5.15034328]),
+      'dipole_moment_1': array([-502.60742674, -790.60222587,  349.7626267 ]),
+      'dipole_moment_2': array([-192.42708465, -434.81009148, -879.7226844 ]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 0.7,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 0.6631578947368421,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.18947368421052635,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.7,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.1473684210526316,
+      'dipole_frequency_1': 2896.799464036654,
+      'dipole_frequency_2': 9.980565189326681e-05,
+      'dipole_location_1': array([-4.97465789, 12.54716531,  6.06324588]),
+      'dipole_location_2': array([  9.84518459, -11.1183876 ,   7.35028226]),
+      'dipole_moment_1': array([997.67961917,  19.6376112 ,  65.19004305]),
+      'dipole_moment_2': array([305.63093655, 440.57669389, 844.08643362]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 0.663157894736842,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.18947368421052635,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.1473684210526316,
+      'dipole_frequency_1': 1.4522667818288244,
+      'dipole_frequency_2': 2704.9795645301197,
+      'dipole_location_1': array([ 7.38183022, 16.6745801 ,  7.10428414]),
+      'dipole_location_2': array([-8.15636906, -9.56609132,  6.34141559]),
+      'dipole_moment_1': array([-145.9924693 ,  738.74936496,  657.97839986]),
+      'dipole_moment_2': array([-960.16113239,  104.96824669, -258.98314046]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 0.9,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 0.9465776293823038,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.030050083472454105,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.1,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.02337228714524208,
+      'dipole_frequency_1': 3827.2315421318913,
+      'dipole_frequency_2': 1.9301094166184413e-05,
+      'dipole_location_1': array([ 5.02067673, -0.9783039 ,  6.1431897 ]),
+      'dipole_location_2': array([ 4.66628999, 10.80907459,  7.21771744]),
+      'dipole_moment_1': array([ 871.30659253, -299.17389491, -388.99846068]),
+      'dipole_moment_2': array([-189.87268624,  677.28285845,  710.79975568]),
+    }),
+  ])
+# ---
+# name: test_bayesss_with_tighter_cost
+  list([
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 0.33333333333333337,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.33333333333333337,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.33333333333333337,
+      'dipole_frequency_1': 0.006029931414230269,
+      'dipole_frequency_2': 85436.78758379082,
+      'dipole_location_1': array([-4.76615152, -6.33160296,  5.29522808]),
+      'dipole_location_2': array([-4.72700391, -2.06478573,  6.52467702]),
+      'dipole_moment_1': array([ 860.14181416, -450.27082062, -239.60852996]),
+      'dipole_moment_2': array([ 908.18325588, -208.52681777, -362.93214244]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 0.0109375,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 0.1044776119402985,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.03125,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.2985074626865672,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.0625,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.5970149253731344,
+      'dipole_frequency_1': 102275.63477261562,
+      'dipole_frequency_2': 1755280.9783485082,
+      'dipole_location_1': array([ 4.71515397, -9.70362197,  5.43016546]),
+      'dipole_location_2': array([3.42476038, 3.88562934, 5.15034328]),
+      'dipole_moment_1': array([-502.60742674, -790.60222587,  349.7626267 ]),
+      'dipole_moment_2': array([-192.42708465, -434.81009148, -879.7226844 ]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 7.291135021404688e-05,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.021875,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.4666326413699001,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.0125,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.5332944472798858,
+      'dipole_frequency_1': 2896.799464036654,
+      'dipole_frequency_2': 9.980565189326681e-05,
+      'dipole_location_1': array([-4.97465789, 12.54716531,  6.06324588]),
+      'dipole_location_2': array([  9.84518459, -11.1183876 ,   7.35028226]),
+      'dipole_moment_1': array([997.67961917,  19.6376112 ,  65.19004305]),
+      'dipole_moment_2': array([305.63093655, 440.57669389, 844.08643362]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 7.291135021404688e-05,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.4666326413699001,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.5332944472798858,
+      'dipole_frequency_1': 1.4522667818288244,
+      'dipole_frequency_2': 2704.9795645301197,
+      'dipole_location_1': array([ 7.38183022, 16.6745801 ,  7.10428414]),
+      'dipole_location_2': array([-8.15636906, -9.56609132,  6.34141559]),
+      'dipole_moment_1': array([-145.9924693 ,  738.74936496,  657.97839986]),
+      'dipole_moment_2': array([-960.16113239,  104.96824669, -258.98314046]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 0.175,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 0.00012008361740869356,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.05625,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.24702915581216964,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.15,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.7528507605704217,
+      'dipole_frequency_1': 3827.2315421318913,
+      'dipole_frequency_2': 1.9301094166184413e-05,
+      'dipole_location_1': array([ 5.02067673, -0.9783039 ,  6.1431897 ]),
+      'dipole_location_2': array([ 4.66628999, 10.80907459,  7.21771744]),
+      'dipole_moment_1': array([ 871.30659253, -299.17389491, -388.99846068]),
+      'dipole_moment_2': array([-189.87268624,  677.28285845,  710.79975568]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 4.9116305003549454e-08,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 0.0109375,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.11316396672817797,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.028125,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.886835984155517,
+      'dipole_frequency_1': 1.1715179359592061e-05,
+      'dipole_frequency_2': 0.0019103783276337497,
+      'dipole_location_1': array([-0.95736547,  1.09273812,  7.47158641]),
+      'dipole_location_2': array([ -3.18510322, -15.64493131,   5.81623624]),
+      'dipole_moment_1': array([-184.64961369,  956.56786553,  225.57136075]),
+      'dipole_moment_2': array([ -34.63395137,  801.17771816, -597.42342885]),
+    }),
+    dict({
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_fixedxy-pfixexp_3-dipole_count_2_prob': 1.977090156727901e-10,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_likelihood': 9.765625e-06,
+      'connors_geom-5height-orientation_fixedz-pfixexp_3-dipole_count_2_prob': 0.00045552157211010855,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_likelihood': 0.002734375,
+      'connors_geom-5height-orientation_free-pfixexp_3-dipole_count_2_prob': 0.9995444782301809,
+      'dipole_frequency_1': 999786.9069039805,
+      'dipole_frequency_2': 186034.67996840767,
+      'dipole_location_1': array([-5.59679125,  6.3411602 ,  5.33602522]),
+      'dipole_location_2': array([-0.03412955, -6.83522954,  5.58551513]),
+      'dipole_moment_1': array([826.38270589, 491.81526944, 274.24325726]),
+      'dipole_moment_2': array([ 202.74745884, -656.07483714, -726.95204519]),
+    }),
+  ])
+# ---

tests/test_bayes_run_with_ss.py

@@ -0,0 +1,158 @@
+import deepdog
+import logging
+import logging.config
+
+import numpy.random
+
+from pdme.model import (
+	LogSpacedRandomCountMultipleDipoleFixedMagnitudeModel,
+	LogSpacedRandomCountMultipleDipoleFixedMagnitudeXYModel,
+	LogSpacedRandomCountMultipleDipoleFixedMagnitudeFixedOrientationModel,
+)
+
+
+_logger = logging.getLogger(__name__)
+
+
+def fixed_z_model_func(
+	xmin,
+	xmax,
+	ymin,
+	ymax,
+	zmin,
+	zmax,
+	wexp_min,
+	wexp_max,
+	pfixed,
+	n_max,
+	prob_occupancy,
+):
+	return LogSpacedRandomCountMultipleDipoleFixedMagnitudeFixedOrientationModel(
+		xmin,
+		xmax,
+		ymin,
+		ymax,
+		zmin,
+		zmax,
+		wexp_min,
+		wexp_max,
+		pfixed,
+		0,
+		0,
+		n_max,
+		prob_occupancy,
+	)
+
+
+def get_model(orientation):
+	model_funcs = {
+		"fixedz": fixed_z_model_func,
+		"free": LogSpacedRandomCountMultipleDipoleFixedMagnitudeModel,
+		"fixedxy": LogSpacedRandomCountMultipleDipoleFixedMagnitudeXYModel,
+	}
+	model = model_funcs[orientation](
+		-10,
+		10,
+		-17.5,
+		17.5,
+		5,
+		7.5,
+		-5,
+		6.5,
+		10**3,
+		2,
+		0.99999999,
+	)
+	model.n = 2
+	model.rng = numpy.random.default_rng(1234)
+
+	return (
+		f"connors_geom-5height-orientation_{orientation}-pfixexp_{3}-dipole_count_{2}",
+		model,
+	)
+
+
+def test_basic_analysis(snapshot):
+
+	dot_positions = [[0, 0, 0], [0, 1, 0]]
+
+	freqs = [1, 10, 100]
+	models = []
+
+	orientations = ["free", "fixedxy", "fixedz"]
+	for orientation in orientations:
+		models.append(get_model(orientation))
+
+	_logger.info(f"have {len(models)} models to look at")
+	if len(models) == 1:
+		_logger.info(f"only one model, name: {models[0][0]}")
+
+	square_run = deepdog.BayesRunWithSubspaceSimulation(
+		dot_positions,
+		freqs,
+		models,
+		models[0][1],
+		filename_slug="test",
+		end_threshold=0.9,
+		ss_n_c=5,
+		ss_n_s=2,
+		ss_m_max=10,
+		ss_target_cost=150,
+		ss_level_0_seed=200,
+		ss_mcmc_seed=20,
+		ss_use_adaptive_steps=True,
+		ss_default_phi_step=0.01,
+		ss_default_theta_step=0.01,
+		ss_default_r_step=0.01,
+		ss_default_w_log_step=0.01,
+		ss_default_upper_w_log_step=4,
+		ss_dump_last_generation=False,
+		write_output_to_bayesruncsv=False,
+		ss_initial_costs_chunk_size=1000,
+	)
+	result = square_run.go()
+
+	assert result == snapshot
+
+
+def test_bayesss_with_tighter_cost(snapshot):
+
+	dot_positions = [[0, 0, 0], [0, 1, 0]]
+
+	freqs = [1, 10, 100]
+	models = []
+
+	orientations = ["free", "fixedxy", "fixedz"]
+	for orientation in orientations:
+		models.append(get_model(orientation))
+
+	_logger.info(f"have {len(models)} models to look at")
+	if len(models) == 1:
+		_logger.info(f"only one model, name: {models[0][0]}")
+
+	square_run = deepdog.BayesRunWithSubspaceSimulation(
+		dot_positions,
+		freqs,
+		models,
+		models[0][1],
+		filename_slug="test",
+		end_threshold=0.9,
+		ss_n_c=5,
+		ss_n_s=2,
+		ss_m_max=10,
+		ss_target_cost=1.5,
+		ss_level_0_seed=200,
+		ss_mcmc_seed=20,
+		ss_use_adaptive_steps=True,
+		ss_default_phi_step=0.01,
+		ss_default_theta_step=0.01,
+		ss_default_r_step=0.01,
+		ss_default_w_log_step=0.01,
+		ss_default_upper_w_log_step=4,
+		ss_dump_last_generation=False,
+		write_output_to_bayesruncsv=False,
+		ss_initial_costs_chunk_size=1,
+	)
+	result = square_run.go()
+
+	assert result == snapshot