chore(release): 0.6.4

Reviewed-on: #21

.gitignore

@@ -114,6 +114,10 @@ ENV/
 env.bak/
 venv.bak/
 
+# direnv
+.envrc
+.direnv
+
 # Spyder project settings
 .spyderproject
 .spyproject

.versionrc

@@ -0,0 +1,10 @@
+{
+	"bumpFiles": [
+		{
+			"filename": "pyproject.toml",
+			"updater": "scripts/standard-version/pyproject-updater.js"
+		}
+	],
+	"sign": true,
+	"tag-prefix": ""
+}

CHANGELOG.md

@@ -0,0 +1,137 @@
+# Changelog
+
+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.
+
+### [0.6.4](https://gitea.deepak.science:2222/physics/deepdog/compare/0.6.3...0.6.4) (2022-08-13)
+
+
+### Features
+
+* Prints model names while running ([7ea1d71](https://gitea.deepak.science:2222/physics/deepdog/commit/7ea1d715f67e81c9fa841c5a62f1cc700ff7363d))
+
+### [0.6.3](https://gitea.deepak.science:2222/physics/deepdog/compare/0.6.2...0.6.3) (2022-06-12)
+
+
+### Features
+
+* adds fast filter variant ([2c5c122](https://gitea.deepak.science:2222/physics/deepdog/commit/2c5c1228209e51d17253f07470e2f1e6dc6872d7))
+* adds tester for fast filter real spectrum ([0a1a277](https://gitea.deepak.science:2222/physics/deepdog/commit/0a1a27759b0d4ab01da214b76ab14bf2b1fe00e3))
+
+### [0.6.2](https://gitea.deepak.science:2222/physics/deepdog/compare/0.6.1...0.6.2) (2022-05-26)
+
+
+### Features
+
+* adds better import api for real data run ([d7e0f13](https://gitea.deepak.science:2222/physics/deepdog/commit/d7e0f13ca55197b24cb534c80f321ee76b9c4a40))
+
+### [0.6.1](https://gitea.deepak.science:2222/physics/deepdog/compare/0.6.0...0.6.1) (2022-05-22)
+
+
+### Features
+
+* adds new runner for real spectra ([bd56f24](https://gitea.deepak.science:2222/physics/deepdog/commit/bd56f247748babb2ee1f2a1182d25aa968bff5a5))
+
+## [0.6.0](https://gitea.deepak.science:2222/physics/deepdog/compare/0.5.0...0.6.0) (2022-05-22)
+
+
+### ⚠ BREAKING CHANGES
+
+* bayes run now handles multidipoles with changes to output file format etc.
+* logs multiple dipoles better maybe
+* switches over to pdme new stuff, uses models and scraps discretisations entirely
+* removes alt_bayes bayes distinction, which was superfluous when only alt worked
+
+### Features
+
+* adds pdme 0.7.0 for multiprocessing ([874d876](https://gitea.deepak.science:2222/physics/deepdog/commit/874d876c9d774433b034d47c4cc0cdac41e6f2c7))
+* bayes run now handles multidipoles with changes to output file format etc. ([5d0a7a4](https://gitea.deepak.science:2222/physics/deepdog/commit/5d0a7a4be09c58f8f8f859384f01d7912a98b8b9))
+* logs multiple dipoles better maybe ([ae8977b](https://gitea.deepak.science:2222/physics/deepdog/commit/ae8977bb1e4d6cd71e88ea0876da8f4318e030b6))
+* removes alt_bayes bayes distinction, which was superfluous when only alt worked ([101569d](https://gitea.deepak.science:2222/physics/deepdog/commit/101569d749e4f3f1842886aa2fd3321b8132278b))
+* switches over to pdme new stuff, uses models and scraps discretisations entirely ([6e29f7a](https://gitea.deepak.science:2222/physics/deepdog/commit/6e29f7a702b578c266a42bba23ac973d155ada10))
+* Uses multidipole for bayes run, with more verbose output ([df89776](https://gitea.deepak.science:2222/physics/deepdog/commit/df8977655de977fd3c4f7383dd9571e551eb1382))
+
+
+### Bug Fixes
+
+* another bug fix for csv generation ([b7da3d6](https://gitea.deepak.science:2222/physics/deepdog/commit/b7da3d61cc5c128cba1d2fcb3770b71b7f6fc4b8))
+* fixes crash when dipole count is smaller than expected max during file write ([b5e0ecb](https://gitea.deepak.science:2222/physics/deepdog/commit/b5e0ecb52886b32d9055302eacfabb69338026b4))
+* fixes format string in csv output for headers ([9afa209](https://gitea.deepak.science:2222/physics/deepdog/commit/9afa209864cdb9255988778e987fe05952848fd4))
+* fixes random issue ([eec926a](https://gitea.deepak.science:2222/physics/deepdog/commit/eec926aaac654f78942b4c6b612e4d1cdcbf81dc))
+* moves logging successes to after they've actually happened ([0caad05](https://gitea.deepak.science:2222/physics/deepdog/commit/0caad05e3cc6a9adba8bf937c3d2f944e1b096a3))
+* now doesn't double randomise frequency ([23b202b](https://gitea.deepak.science:2222/physics/deepdog/commit/23b202beb81cb89f7f20b691e83116fa53764902))
+* whoops deleted word multiprocessing ([31070b5](https://gitea.deepak.science:2222/physics/deepdog/commit/31070b5342c265d930b4c51402f42a3ee2415066))
+
+## [0.5.0](https://gitea.deepak.science:2222/physics/deepdog/compare/0.4.0...0.5.0) (2022-04-30)
+
+
+### ⚠ BREAKING CHANGES
+
+* simulpairs now uses different rng calculator
+
+### Features
+
+* adds simulpairs run ([e9277c3](https://gitea.deepak.science:2222/physics/deepdog/commit/e9277c3da777359feb352c0b19f3bb029248ba2f))
+* has better parallelisation ([edf0ba6](https://gitea.deepak.science:2222/physics/deepdog/commit/edf0ba6532c0588fce32341709cdb70e384b83f4))
+* simulpairs now uses different rng calculator ([50dbc48](https://gitea.deepak.science:2222/physics/deepdog/commit/50dbc4835e60bace9e9b4ba37415f073a3c9e479))
+
+
+### Bug Fixes
+
+* better parallelisation hopefully ([42829c0](https://gitea.deepak.science:2222/physics/deepdog/commit/42829c0327e080e18be2fb75e746f6ac0d7c2f6d))
+* Makes altbayessimulpairs available in package ([492a5e6](https://gitea.deepak.science:2222/physics/deepdog/commit/492a5e6681c85f95840e28cfd5d4ce4ca1d54eba))
+* stronger names ([0954429](https://gitea.deepak.science:2222/physics/deepdog/commit/0954429e2d015a105ff16dfbb9e7a352bf53e5e9))
+* Uses correct filename arg for passed in rng ([349341b](https://gitea.deepak.science:2222/physics/deepdog/commit/349341b405375a43b933f1fd7db4ee9fc501def3))
+* uses correct filename for pairs guy ([4c06b39](https://gitea.deepak.science:2222/physics/deepdog/commit/4c06b3912c811c93c310b1d9e4c153f2014c4f8b))
+
+## [0.4.0](https://gitea.deepak.science:2222/physics/deepdog/compare/0.3.5...0.4.0) (2022-04-10)
+
+
+### ⚠ BREAKING CHANGES
+
+* Adds pair calculations, with changing api format
+
+### Features
+
+* Adds dynamic cycle count increases to help reach minimum success count ([ec7b4ca](https://gitea.deepak.science:2222/physics/deepdog/commit/ec7b4cac393c15e94c513215c4f1ba32be2ae87a))
+* Adds pair calculations, with changing api format ([6463b13](https://gitea.deepak.science:2222/physics/deepdog/commit/6463b135ef2d212b565864b5ac1b655e014d2194))
+
+
+### Bug Fixes
+
+* uses bigfix from pdme for negatives ([c1c711f](https://gitea.deepak.science:2222/physics/deepdog/commit/c1c711f47b574d3a9b8a24dbcbdd7f50b9be8ea9))
+
+### [0.3.5](https://gitea.deepak.science:2222/physics/deepdog/compare/0.3.4...0.3.5) (2022-03-07)
+
+
+### Features
+
+* makes chunksize configurable ([88d9613](https://gitea.deepak.science:2222/physics/deepdog/commit/88d961313c1db0d49fd96939aa725a8706fa0412))
+
+### [0.3.4](https://gitea.deepak.science:2222/physics/deepdog/compare/0.3.3...0.3.4) (2022-03-06)
+
+
+### Features
+
+* Changes chunksize for multiprocessing ([0784cd5](https://gitea.deepak.science:2222/physics/deepdog/commit/0784cd53d79e00684506604f094b5d820b3994d4))
+
+### [0.3.3](https://gitea.deepak.science:2222/physics/deepdog/compare/0.3.2...0.3.3) (2022-03-06)
+
+
+### Bug Fixes
+
+* Fixes count to use cycles as well ([8617e4d](https://gitea.deepak.science:2222/physics/deepdog/commit/8617e4d2742b112cc824068150682ce3b2cdd879))
+
+### [0.3.2](https://gitea.deepak.science:2222/physics/deepdog/compare/0.3.1...0.3.2) (2022-03-06)
+
+
+### Features
+
+* Adds monte carlo cycles to trade off space and cpu ([e6d8d33](https://gitea.deepak.science:2222/physics/deepdog/commit/e6d8d33c27e7922581e91c10de4f5faff2a51f8b))
+
+### [0.3.1](https://gitea.deepak.science:2222/physics/deepdog/compare/v0.3.0...v0.3.1) (2022-03-06)
+
+
+### Features
+
+* Adds alt bayes solver with monte carlo sampler ([7284dbe](https://gitea.deepak.science:2222/physics/deepdog/commit/7284dbeb34ef46189d81fb719252dfa74b8e9fa8))
+* Updates to pdme version for faster bayes resolution ([d078004](https://gitea.deepak.science:2222/physics/deepdog/commit/d078004773d9d9dccd0a9a52ca96aa57690f9b7e))

README.md

@@ -1,3 +1,18 @@
 # deepdog
 
-The dipole diagnostic tool.
+[![Conventional Commits](https://img.shields.io/badge/Conventional%20Commits-1.0.0-green.svg?style=flat-square)](https://conventionalcommits.org)
+[![PyPI](https://img.shields.io/pypi/v/deepdog?style=flat-square)](https://pypi.org/project/deepdog/)
+[![Jenkins](https://img.shields.io/jenkins/build?jobUrl=https%3A%2F%2Fjenkins.deepak.science%2Fjob%2Fgitea-physics%2Fjob%2Fdeepdog%2Fjob%2Fmaster&style=flat-square)](https://jenkins.deepak.science/job/gitea-physics/job/deepdog/job/master/)
+![Jenkins tests](https://img.shields.io/jenkins/tests?compact_message&jobUrl=https%3A%2F%2Fjenkins.deepak.science%2Fjob%2Fgitea-physics%2Fjob%2Fdeepdog%2Fjob%2Fmaster%2F&style=flat-square)
+![Jenkins Coverage](https://img.shields.io/jenkins/coverage/cobertura?jobUrl=https%3A%2F%2Fjenkins.deepak.science%2Fjob%2Fgitea-physics%2Fjob%2Fdeepdog%2Fjob%2Fmaster%2F&style=flat-square)
+![Maintenance](https://img.shields.io/maintenance/yes/2022?style=flat-square)
+
+The DiPole DiaGnostic tool.
+
+## Getting started
+
+`poetry install` to start locally
+
+Commit using [Conventional Commits](https://www.conventionalcommits.org/en/v1.0.0/), and when commits are on master, release with `doo release`.
+
+

deepdog/__init__.py

@@ -1,14 +1,20 @@
 import logging
 from deepdog.meta import __version__
 from deepdog.bayes_run import BayesRun
-from deepdog.diagnostic import Diagnostic
+from deepdog.bayes_run_simulpairs import BayesRunSimulPairs
+from deepdog.real_spectrum_run import RealSpectrumRun
 
 
 def get_version():
 	return __version__
 
 
-__all__ = ["get_version", "BayesRun", "Diagnostic"]
+__all__ = [
+	"get_version",
+	"BayesRun",
+	"BayesRunSimulPairs",
+	"RealSpectrumRun",
+]
 
 
 logging.getLogger(__name__).addHandler(logging.NullHandler())

deepdog/bayes_run.py

@@ -1,17 +1,19 @@
+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
 import datetime
-import itertools
 import csv
+import multiprocessing
 import logging
 import numpy
-import scipy.optimize
-import multiprocessing
 
 
 # TODO: remove hardcode
-COST_THRESHOLD = 1e-10
-
+CHUNKSIZE = 50
 
 # TODO: It's garbage to have this here duplicated from pdme.
 DotInput = Tuple[numpy.typing.ArrayLike, float]
@@ -20,94 +22,260 @@ DotInput = Tuple[numpy.typing.ArrayLike, float]
 _logger = logging.getLogger(__name__)
 
 
-def get_a_result(discretisation, dots, index) -> Tuple[Tuple[int, ...], scipy.optimize.OptimizeResult]:
-	return (index, discretisation.solve_for_index(dots, index))
+def get_a_result(input) -> int:
+	model, dot_inputs, lows, highs, monte_carlo_count, max_frequency, seed = input
+
+	rng = numpy.random.default_rng(seed)
+	sample_dipoles = model.get_monte_carlo_dipole_inputs(
+		monte_carlo_count, max_frequency, 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))
 
 
-class BayesRun():
-	'''
+def get_a_result_using_pairs(input) -> int:
+	(
+		model,
+		dot_inputs,
+		pair_inputs,
+		local_lows,
+		local_highs,
+		nonlocal_lows,
+		nonlocal_highs,
+		monte_carlo_count,
+		max_frequency,
+	) = input
+	sample_dipoles = model.get_n_single_dipoles(monte_carlo_count, max_frequency)
+	local_vals = pdme.util.fast_v_calc.fast_vs_for_dipoles(dot_inputs, sample_dipoles)
+	local_matches = pdme.util.fast_v_calc.between(local_vals, local_lows, local_highs)
+	nonlocal_vals = pdme.util.fast_nonlocal_spectrum.fast_s_nonlocal(
+		pair_inputs, sample_dipoles
+	)
+	nonlocal_matches = pdme.util.fast_v_calc.between(
+		nonlocal_vals, nonlocal_lows, nonlocal_highs
+	)
+	combined_matches = numpy.logical_and(local_matches, nonlocal_matches)
+	return numpy.count_nonzero(combined_matches)
+
+
+class BayesRun:
+	"""
 	A single Bayes run for a given set of dots.
 
 	Parameters
 	----------
 	dot_inputs : Sequence[DotInput]
-		The dot inputs for this bayes run.
-	discretisations_with_names : Sequence[Tuple(str, pdme.model.Model)]
-		The models to evaluate.
-	actual_model_discretisation : pdme.model.Discretisation
-		The discretisation for 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_inputs: Sequence[DotInput], discretisations_with_names: Sequence[Tuple[str, pdme.model.Discretisation]], actual_model: pdme.model.Model, filename_slug: str, run_count: int, max_frequency: float = None) -> None:
-		self.dot_inputs = dot_inputs
-		self.discretisations = [disc for (_, disc) in discretisations_with_names]
-		self.model_names = [name for (name, _) in discretisations_with_names]
-		self.actual_model = actual_model
-		self.model_count = len(self.discretisations)
-		self.run_count = run_count
-		self.csv_fields = ["dipole_moment", "dipole_location", "dipole_frequency"]
-		self.compensate_zeros = True
+	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,
+		run_count: int = 100,
+		low_error: float = 0.9,
+		high_error: float = 1.1,
+		monte_carlo_count: int = 10000,
+		monte_carlo_cycles: int = 10,
+		target_success: int = 100,
+		max_monte_carlo_cycles_steps: int = 10,
+		max_frequency: float = 20,
+		end_threshold: float = None,
+		chunksize: int = CHUNKSIZE,
+	) -> 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 = [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.monte_carlo_count = monte_carlo_count
+		self.monte_carlo_cycles = monte_carlo_cycles
+		self.target_success = target_success
+		self.max_monte_carlo_cycles_steps = max_monte_carlo_cycles_steps
+		self.run_count = run_count
+		self.low_error = low_error
+		self.high_error = high_error
+
+		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}_success", f"{name}_count", f"{name}_prob"])
 
 		self.probabilities = [1 / self.model_count] * self.model_count
 
 		timestamp = datetime.datetime.now().strftime("%Y%m%d-%H%M%S")
-		self.filename = f"{timestamp}-{filename_slug}.csv"
+		self.filename = f"{timestamp}-{filename_slug}.bayesrun.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}"
+				)
+
 	def go(self) -> None:
 		with open(self.filename, "a", newline="") as outfile:
 			writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect="unix")
 			writer.writeheader()
 
 		for run in range(1, self.run_count + 1):
-			frequency: float = run
-			if self.max_frequency is not None and self.max_frequency > 1:
-				rng = numpy.random.default_rng()
-				frequency = rng.uniform(1, self.max_frequency)
-			dipoles = self.actual_model.get_dipoles(frequency)
 
-			dots = dipoles.get_dot_measurements(self.dot_inputs)
-			_logger.info(f"Going to work on dipole at {dipoles.dipoles}")
+			# Generate the actual dipoles
+			actual_dipoles = self.actual_model.get_dipoles(self.max_frequency)
+
+			dots = actual_dipoles.get_percent_range_dot_measurements(
+				self.dot_inputs, self.low_error, self.high_error
+			)
+			(
+				lows,
+				highs,
+			) = pdme.measurement.input_types.dot_range_measurements_low_high_arrays(
+				dots
+			)
+
+			_logger.info(f"Going to work on dipole at {actual_dipoles.dipoles}")
+
+			# define a new seed sequence for each run
+			seed_sequence = numpy.random.SeedSequence(run)
 
 			results = []
-			_logger.debug("Going to iterate over discretisations now")
-			for disc_count, discretisation in enumerate(self.discretisations):
-				_logger.debug(f"Doing discretisation #{disc_count}")
-				with multiprocessing.Pool(multiprocessing.cpu_count() - 1 or 1) as pool:
-					results.append(pool.starmap(get_a_result, zip(itertools.repeat(discretisation), itertools.repeat(dots), discretisation.all_indices())))
+			_logger.debug("Going to iterate over models now")
+			for model_count, model in enumerate(self.models):
+				_logger.debug(f"Doing model #{model_count}")
+				core_count = multiprocessing.cpu_count() - 1 or 1
+				with multiprocessing.Pool(core_count) as pool:
+					cycle_count = 0
+					cycle_success = 0
+					cycles = 0
+					while (cycles < self.max_monte_carlo_cycles_steps) and (
+						cycle_success <= self.target_success
+					):
+						_logger.debug(f"Starting cycle {cycles}")
+						cycles += 1
+						current_success = 0
+						cycle_count += self.monte_carlo_count * self.monte_carlo_cycles
+
+						# generate a seed from the sequence for each core.
+						# note this needs to be inside the loop for monte carlo cycle steps!
+						# that way we get more stuff.
+						seeds = seed_sequence.spawn(self.monte_carlo_cycles)
+
+						current_success = sum(
+							pool.imap_unordered(
+								get_a_result,
+								[
+									(
+										model,
+										self.dot_inputs_array,
+										lows,
+										highs,
+										self.monte_carlo_count,
+										self.max_frequency,
+										seed,
+									)
+									for seed in seeds
+								],
+								self.chunksize,
+							)
+						)
+
+						cycle_success += current_success
+						_logger.debug(f"current running successes: {cycle_success}")
+					results.append((cycle_count, cycle_success))
 
 			_logger.debug("Done, constructing output now")
 			row = {
-				"dipole_moment": dipoles.dipoles[0].p,
-				"dipole_location": dipoles.dipoles[0].s,
-				"dipole_frequency": dipoles.dipoles[0].w
+				"dipole_moment_1": actual_dipoles.dipoles[0].p,
+				"dipole_location_1": actual_dipoles.dipoles[0].s,
+				"dipole_frequency_1": actual_dipoles.dipoles[0].w,
 			}
-			successes: List[int] = []
-			for model_index, (name, result) in enumerate(zip(self.model_names, results)):
-				count = 0
-				success = 0
-				for idx, val in result:
-					count += 1
-					if val.success and val.cost <= COST_THRESHOLD:
-						success += 1
+			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
 
-				row[f"{name}_success"] = success
+			successes: List[float] = []
+			counts: List[int] = []
+			for model_index, (name, (count, result)) in enumerate(
+				zip(self.model_names, results)
+			):
+
+				row[f"{name}_success"] = result
 				row[f"{name}_count"] = count
-				successes.append(max(success, 1))
+				successes.append(max(result, 0.5))
+				counts.append(count)
 
-			success_weight = sum([succ * prob for succ, prob in zip(successes, self.probabilities)])
-			new_probabilities = [succ * old_prob / success_weight for succ, old_prob in zip(successes, self.probabilities)]
+			success_weight = sum(
+				[
+					(succ / count) * prob
+					for succ, count, prob in zip(successes, counts, self.probabilities)
+				]
+			)
+			new_probabilities = [
+				(succ / count) * old_prob / success_weight
+				for succ, count, old_prob in zip(successes, counts, self.probabilities)
+			]
 			self.probabilities = new_probabilities
 			for name, probability in zip(self.model_names, self.probabilities):
 				row[f"{name}_prob"] = probability
 			_logger.info(row)
 
 			with open(self.filename, "a", newline="") as outfile:
-				writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect="unix")
+				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

deepdog/bayes_run_simulpairs.py

@@ -0,0 +1,382 @@
+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
+import datetime
+import csv
+import multiprocessing
+import logging
+import numpy
+import numpy.random
+
+
+# TODO: remove hardcode
+CHUNKSIZE = 50
+
+# TODO: It's garbage to have this here duplicated from pdme.
+DotInput = Tuple[numpy.typing.ArrayLike, float]
+
+
+_logger = logging.getLogger(__name__)
+
+
+def get_a_simul_result_using_pairs(input) -> numpy.ndarray:
+	(
+		model,
+		dot_inputs,
+		pair_inputs,
+		local_lows,
+		local_highs,
+		nonlocal_lows,
+		nonlocal_highs,
+		monte_carlo_count,
+		monte_carlo_cycles,
+		max_frequency,
+		seed,
+	) = input
+
+	rng = numpy.random.default_rng(seed)
+	local_total = 0
+	combined_total = 0
+
+	sample_dipoles = model.get_monte_carlo_dipole_inputs(
+		monte_carlo_count, max_frequency, rng_to_use=rng
+	)
+	local_vals = pdme.util.fast_v_calc.fast_vs_for_dipoleses(dot_inputs, sample_dipoles)
+	local_matches = pdme.util.fast_v_calc.between(local_vals, local_lows, local_highs)
+	nonlocal_vals = pdme.util.fast_nonlocal_spectrum.fast_s_nonlocal_dipoleses(
+		pair_inputs, sample_dipoles
+	)
+	nonlocal_matches = pdme.util.fast_v_calc.between(
+		nonlocal_vals, nonlocal_lows, nonlocal_highs
+	)
+	combined_matches = numpy.logical_and(local_matches, nonlocal_matches)
+
+	local_total += numpy.count_nonzero(local_matches)
+	combined_total += numpy.count_nonzero(combined_matches)
+	return numpy.array([local_total, combined_total])
+
+
+class BayesRunSimulPairs:
+	"""
+	A dual pairs-nonpairs 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 modoel for 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,
+		run_count: int = 100,
+		low_error: float = 0.9,
+		high_error: float = 1.1,
+		pairs_high_error=None,
+		pairs_low_error=None,
+		monte_carlo_count: int = 10000,
+		monte_carlo_cycles: int = 10,
+		target_success: int = 100,
+		max_monte_carlo_cycles_steps: int = 10,
+		max_frequency: float = 20,
+		end_threshold: float = None,
+		chunksize: int = CHUNKSIZE,
+	) -> 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.dot_pair_inputs = pdme.inputs.input_pairs_with_frequency_range(
+			dot_positions, frequency_range
+		)
+		self.dot_pair_inputs_array = (
+			pdme.measurement.input_types.dot_pair_inputs_to_array(self.dot_pair_inputs)
+		)
+
+		self.models = [mod for (_, mod) 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.monte_carlo_count = monte_carlo_count
+		self.monte_carlo_cycles = monte_carlo_cycles
+		self.target_success = target_success
+		self.max_monte_carlo_cycles_steps = max_monte_carlo_cycles_steps
+		self.run_count = run_count
+		self.low_error = low_error
+		self.high_error = high_error
+		if pairs_low_error is None:
+			self.pairs_low_error = self.low_error
+		else:
+			self.pairs_low_error = pairs_low_error
+		if pairs_high_error is None:
+			self.pairs_high_error = self.high_error
+		else:
+			self.pairs_high_error = pairs_high_error
+
+		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}_success", f"{name}_count", f"{name}_prob"])
+
+		self.probabilities_no_pairs = [1 / self.model_count] * self.model_count
+		self.probabilities_pairs = [1 / self.model_count] * self.model_count
+
+		timestamp = datetime.datetime.now().strftime("%Y%m%d-%H%M%S")
+		self.filename_pairs = f"{timestamp}-{filename_slug}.simulpairs.yespairs.csv"
+		self.filename_no_pairs = f"{timestamp}-{filename_slug}.simulpairs.noopairs.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}"
+				)
+
+	def go(self) -> None:
+		with open(self.filename_pairs, "a", newline="") as outfile:
+			writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect="unix")
+			writer.writeheader()
+		with open(self.filename_no_pairs, "a", newline="") as outfile:
+			writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect="unix")
+			writer.writeheader()
+
+		for run in range(1, self.run_count + 1):
+
+			# Generate the actual dipoles
+			actual_dipoles = self.actual_model.get_dipoles(self.max_frequency)
+
+			dots = actual_dipoles.get_percent_range_dot_measurements(
+				self.dot_inputs, self.low_error, self.high_error
+			)
+			(
+				lows,
+				highs,
+			) = pdme.measurement.input_types.dot_range_measurements_low_high_arrays(
+				dots
+			)
+
+			pair_lows, pair_highs = (None, None)
+			pair_measurements = actual_dipoles.get_percent_range_dot_pair_measurements(
+				self.dot_pair_inputs, self.pairs_low_error, self.pairs_high_error
+			)
+			(
+				pair_lows,
+				pair_highs,
+			) = pdme.measurement.input_types.dot_range_measurements_low_high_arrays(
+				pair_measurements
+			)
+
+			_logger.info(f"Going to work on dipole at {actual_dipoles.dipoles}")
+
+			# define a new seed sequence for each run
+			seed_sequence = numpy.random.SeedSequence(run)
+
+			results_pairs = []
+			results_no_pairs = []
+			_logger.debug("Going to iterate over models now")
+			for model_count, model in enumerate(self.models):
+				_logger.debug(f"Doing model #{model_count}")
+
+				core_count = multiprocessing.cpu_count() - 1 or 1
+				with multiprocessing.Pool(core_count) as pool:
+					cycle_count = 0
+					cycle_success_pairs = 0
+					cycle_success_no_pairs = 0
+					cycles = 0
+					while (cycles < self.max_monte_carlo_cycles_steps) and (
+						min(cycle_success_pairs, cycle_success_no_pairs)
+						<= self.target_success
+					):
+						_logger.debug(f"Starting cycle {cycles}")
+
+						cycles += 1
+						current_success_pairs = 0
+						current_success_no_pairs = 0
+						cycle_count += self.monte_carlo_count * self.monte_carlo_cycles
+
+						# generate a seed from the sequence for each core.
+						# note this needs to be inside the loop for monte carlo cycle steps!
+						# that way we get more stuff.
+
+						seeds = seed_sequence.spawn(self.monte_carlo_cycles)
+						_logger.debug(f"Creating {self.monte_carlo_cycles} seeds")
+						current_success_both = numpy.array(
+							sum(
+								pool.imap_unordered(
+									get_a_simul_result_using_pairs,
+									[
+										(
+											model,
+											self.dot_inputs_array,
+											self.dot_pair_inputs_array,
+											lows,
+											highs,
+											pair_lows,
+											pair_highs,
+											self.monte_carlo_count,
+											self.monte_carlo_cycles,
+											self.max_frequency,
+											seed,
+										)
+										for seed in seeds
+									],
+									self.chunksize,
+								)
+							)
+						)
+						current_success_no_pairs = current_success_both[0]
+						current_success_pairs = current_success_both[1]
+
+						cycle_success_no_pairs += current_success_no_pairs
+						cycle_success_pairs += current_success_pairs
+						_logger.debug(
+							f"(pair, no_pair) successes are {(cycle_success_pairs, cycle_success_no_pairs)}"
+						)
+					results_pairs.append((cycle_count, cycle_success_pairs))
+					results_no_pairs.append((cycle_count, cycle_success_no_pairs))
+
+			_logger.debug("Done, constructing output now")
+			row_pairs = {
+				"dipole_moment_1": actual_dipoles.dipoles[0].p,
+				"dipole_location_1": actual_dipoles.dipoles[0].s,
+				"dipole_frequency_1": actual_dipoles.dipoles[0].w,
+			}
+			row_no_pairs = {
+				"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_pairs[f"dipole_moment_{i+1}"] = current_dipoles.p
+					row_pairs[f"dipole_location_{i+1}"] = current_dipoles.s
+					row_pairs[f"dipole_frequency_{i+1}"] = current_dipoles.w
+					row_no_pairs[f"dipole_moment_{i+1}"] = current_dipoles.p
+					row_no_pairs[f"dipole_location_{i+1}"] = current_dipoles.s
+					row_no_pairs[f"dipole_frequency_{i+1}"] = current_dipoles.w
+				except IndexError:
+					_logger.info(f"Not writing anymore, saw end after {i}")
+					break
+
+			successes_pairs: List[float] = []
+			successes_no_pairs: List[float] = []
+			counts: List[int] = []
+			for model_index, (
+				name,
+				(count_pair, result_pair),
+				(count_no_pair, result_no_pair),
+			) in enumerate(zip(self.model_names, results_pairs, results_no_pairs)):
+
+				row_pairs[f"{name}_success"] = result_pair
+				row_pairs[f"{name}_count"] = count_pair
+				successes_pairs.append(max(result_pair, 0.5))
+
+				row_no_pairs[f"{name}_success"] = result_no_pair
+				row_no_pairs[f"{name}_count"] = count_no_pair
+				successes_no_pairs.append(max(result_no_pair, 0.5))
+
+				counts.append(count_pair)
+
+			success_weight_pair = sum(
+				[
+					(succ / count) * prob
+					for succ, count, prob in zip(
+						successes_pairs, counts, self.probabilities_pairs
+					)
+				]
+			)
+			success_weight_no_pair = sum(
+				[
+					(succ / count) * prob
+					for succ, count, prob in zip(
+						successes_no_pairs, counts, self.probabilities_no_pairs
+					)
+				]
+			)
+			new_probabilities_pair = [
+				(succ / count) * old_prob / success_weight_pair
+				for succ, count, old_prob in zip(
+					successes_pairs, counts, self.probabilities_pairs
+				)
+			]
+			new_probabilities_no_pair = [
+				(succ / count) * old_prob / success_weight_no_pair
+				for succ, count, old_prob in zip(
+					successes_no_pairs, counts, self.probabilities_no_pairs
+				)
+			]
+			self.probabilities_pairs = new_probabilities_pair
+			self.probabilities_no_pairs = new_probabilities_no_pair
+			for name, probability_pair, probability_no_pair in zip(
+				self.model_names, self.probabilities_pairs, self.probabilities_no_pairs
+			):
+				row_pairs[f"{name}_prob"] = probability_pair
+				row_no_pairs[f"{name}_prob"] = probability_no_pair
+			_logger.debug(row_pairs)
+			_logger.debug(row_no_pairs)
+
+			with open(self.filename_pairs, "a", newline="") as outfile:
+				writer = csv.DictWriter(
+					outfile, fieldnames=self.csv_fields, dialect="unix"
+				)
+				writer.writerow(row_pairs)
+			with open(self.filename_no_pairs, "a", newline="") as outfile:
+				writer = csv.DictWriter(
+					outfile, fieldnames=self.csv_fields, dialect="unix"
+				)
+				writer.writerow(row_no_pairs)
+
+			if self.use_end_threshold:
+				max_prob = min(
+					max(self.probabilities_pairs), max(self.probabilities_no_pairs)
+				)
+				if max_prob > self.end_threshold:
+					_logger.info(
+						f"Aborting early, because {max_prob} is greater than {self.end_threshold}"
+					)
+					break

deepdog/diagnostic.py

@@ -1,97 +0,0 @@
-from pdme.measurement import OscillatingDipole, OscillatingDipoleArrangement
-import pdme
-from deepdog.bayes_run import DotInput
-import datetime
-import numpy
-from dataclasses import dataclass
-import logging
-from typing import Sequence, Tuple
-import csv
-import itertools
-import multiprocessing
-
-_logger = logging.getLogger(__name__)
-
-
-def get_a_result(discretisation, dots, index):
-	return (index, discretisation.solve_for_index(dots, index))
-
-
-@dataclass
-class SingleDipoleDiagnostic():
-	model: str
-	index: Tuple
-	bounds: Tuple
-	actual_dipole: OscillatingDipole
-	result_dipole: OscillatingDipole
-	success: bool
-
-	def __post_init__(self) -> None:
-		self.p_actual_x = self.actual_dipole.p[0]
-		self.p_actual_y = self.actual_dipole.p[1]
-		self.p_actual_z = self.actual_dipole.p[2]
-		self.s_actual_x = self.actual_dipole.s[0]
-		self.s_actual_y = self.actual_dipole.s[1]
-		self.s_actual_z = self.actual_dipole.s[2]
-		self.p_result_x = self.result_dipole.p[0]
-		self.p_result_y = self.result_dipole.p[1]
-		self.p_result_z = self.result_dipole.p[2]
-		self.s_result_x = self.result_dipole.s[0]
-		self.s_result_y = self.result_dipole.s[1]
-		self.s_result_z = self.result_dipole.s[2]
-
-
-class Diagnostic():
-	'''
-	Represents a diagnostic for a single dipole moment given a set of discretisations.
-
-	Parameters
-	----------
-	dot_inputs : Sequence[DotInput]
-		The dot inputs for this diagnostic.
-	discretisations_with_names : Sequence[Tuple(str, pdme.model.Model)]
-		The models to evaluate.
-	actual_model_discretisation : pdme.model.Discretisation
-		The discretisation for 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, actual_dipole_moment: numpy.ndarray, actual_dipole_position: numpy.ndarray, actual_dipole_frequency: float, dot_inputs: Sequence[DotInput], discretisations_with_names: Sequence[Tuple[str, pdme.model.Discretisation]], filename_slug: str) -> None:
-		self.dipoles = OscillatingDipoleArrangement([OscillatingDipole(actual_dipole_moment, actual_dipole_position, actual_dipole_frequency)])
-		self.dots = self.dipoles.get_dot_measurements(dot_inputs)
-
-		self.discretisations_with_names = discretisations_with_names
-		self.model_count = len(self.discretisations_with_names)
-
-		self.csv_fields = ["model", "index", "bounds", "p_actual_x", "p_actual_y", "p_actual_z", "s_actual_x", "s_actual_y", "s_actual_z", "actual_dipole_freq", "success", "p_result_x", "p_result_y", "p_result_z", "s_result_x", "s_result_y", "s_result_z"]
-
-		timestamp = datetime.datetime.now().strftime("%Y%m%d-%H%M%S")
-		self.filename = f"{timestamp}-{filename_slug}.diag.csv"
-
-	def go(self):
-		with open(self.filename, "a", newline="") as outfile:
-			# csv fields
-			writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect='unix')
-			writer.writeheader()
-
-		for (name, discretisation) in self.discretisations_with_names:
-			_logger.info(f"Working on discretisation {name}")
-
-			results = []
-			with multiprocessing.Pool(multiprocessing.cpu_count() - 1 or 1) as pool:
-				results = pool.starmap(get_a_result, zip(itertools.repeat(discretisation), itertools.repeat(self.dots), discretisation.all_indices()))
-
-			with open(self.filename, "a", newline='') as outfile:
-				writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect='unix')
-
-				for idx, result in results:
-
-					bounds = discretisation.bounds(idx)
-
-					actual_success = result.success and result.cost <= 1e-10
-					diag_row = SingleDipoleDiagnostic(name, idx, bounds, self.dipoles.dipoles[0], discretisation.model.solution_as_dipoles(result.normalised_x)[0], actual_success)
-					row = vars(diag_row)
-					_logger.debug(f"Writing result {row}")
-					writer.writerow(row)

deepdog/meta.py

@@ -1,3 +1,3 @@
 from importlib.metadata import version
 
-__version__ = version('deepdog')
+__version__ = version("deepdog")

deepdog/real_spectrum_run.py

@@ -0,0 +1,222 @@
+import pdme.inputs
+import pdme.model
+import pdme.measurement
+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
+import datetime
+import csv
+import multiprocessing
+import logging
+import numpy
+
+
+# TODO: remove hardcode
+CHUNKSIZE = 50
+
+
+_logger = logging.getLogger(__name__)
+
+
+def get_a_result(input) -> int:
+	model, dot_inputs, lows, 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))
+
+
+def get_a_result_fast_filter(input) -> int:
+	model, dot_inputs, lows, 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 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)]
+	return len(current_sample)
+
+
+class RealSpectrumRun:
+	"""
+	A bayes run given some real data.
+
+	Parameters
+	----------
+	measurements : Sequence[pdme.measurement.DotRangeMeasurement]
+	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,
+		measurements: Sequence[pdme.measurement.DotRangeMeasurement],
+		models_with_names: Sequence[Tuple[str, pdme.model.DipoleModel]],
+		filename_slug: str,
+		monte_carlo_count: int = 10000,
+		monte_carlo_cycles: int = 10,
+		target_success: int = 100,
+		max_monte_carlo_cycles_steps: int = 10,
+		chunksize: int = CHUNKSIZE,
+		initial_seed: int = 12345,
+		use_fast_filter: bool = True,
+	) -> None:
+		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.models = [model for (_, model) in models_with_names]
+		self.model_names = [name for (name, _) in models_with_names]
+		self.model_count = len(self.models)
+
+		self.monte_carlo_count = monte_carlo_count
+		self.monte_carlo_cycles = monte_carlo_cycles
+		self.target_success = target_success
+		self.max_monte_carlo_cycles_steps = max_monte_carlo_cycles_steps
+
+		self.csv_fields = []
+
+		self.compensate_zeros = True
+		self.chunksize = chunksize
+		for name in self.model_names:
+			self.csv_fields.extend([f"{name}_success", f"{name}_count", f"{name}_prob"])
+
+		# for now initialise priors as uniform.
+		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"
+		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
+
+	def go(self) -> None:
+		with open(self.filename, "a", newline="") as outfile:
+			writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect="unix")
+			writer.writeheader()
+
+		(
+			lows,
+			highs,
+		) = pdme.measurement.input_types.dot_range_measurements_low_high_arrays(
+			self.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")
+		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
+				cycles = 0
+				while (cycles < self.max_monte_carlo_cycles_steps) and (
+					cycle_success <= self.target_success
+				):
+					_logger.debug(f"Starting cycle {cycles}")
+					cycles += 1
+					current_success = 0
+					cycle_count += self.monte_carlo_count * self.monte_carlo_cycles
+
+					# generate a seed from the sequence for each core.
+					# note this needs to be inside the loop for monte carlo cycle steps!
+					# that way we get more stuff.
+					seeds = seed_sequence.spawn(self.monte_carlo_cycles)
+
+					if self.use_fast_filter:
+						result_func = get_a_result_fast_filter
+					else:
+						result_func = get_a_result
+					current_success = sum(
+						pool.imap_unordered(
+							result_func,
+							[
+								(
+									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}")
+				results.append((cycle_count, cycle_success))
+
+		_logger.debug("Done, constructing output now")
+		row: Dict[str, Union[int, float, str]] = {}
+
+		successes: List[float] = []
+		counts: List[int] = []
+		for model_index, (name, (count, result)) in enumerate(
+			zip(self.model_names, results)
+		):
+
+			row[f"{name}_success"] = result
+			row[f"{name}_count"] = count
+			successes.append(max(result, 0.5))
+			counts.append(count)
+
+		success_weight = sum(
+			[
+				(succ / count) * prob
+				for succ, count, prob in zip(successes, counts, self.probabilities)
+			]
+		)
+		new_probabilities = [
+			(succ / count) * old_prob / success_weight
+			for succ, count, old_prob in zip(successes, counts, self.probabilities)
+		]
+		self.probabilities = new_probabilities
+		for name, probability in zip(self.model_names, self.probabilities):
+			row[f"{name}_prob"] = probability
+		_logger.info(row)
+
+		with open(self.filename, "a", newline="") as outfile:
+			writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect="unix")
+			writer.writerow(row)

do.sh

@@ -16,6 +16,15 @@ test() {
    poetry run pytest
 }
 
+fmt() {
+	poetry run black .
+	find . -type f -name "*.py" -exec sed -i -e 's/    /\t/g' {} \;
+}
+
+release() {
+   ./scripts/release.sh
+}
+
 htmlcov() {
 	poetry run pytest --cov-report=html
 }

flake.lock

@@ -0,0 +1,95 @@
+{
+  "nodes": {
+    "flake-utils": {
+      "locked": {
+        "lastModified": 1648297722,
+        "narHash": "sha256-W+qlPsiZd8F3XkzXOzAoR+mpFqzm3ekQkJNa+PIh1BQ=",
+        "owner": "numtide",
+        "repo": "flake-utils",
+        "rev": "0f8662f1319ad6abf89b3380dd2722369fc51ade",
+        "type": "github"
+      },
+      "original": {
+        "owner": "numtide",
+        "repo": "flake-utils",
+        "rev": "0f8662f1319ad6abf89b3380dd2722369fc51ade",
+        "type": "github"
+      }
+    },
+    "flake-utils_2": {
+      "locked": {
+        "lastModified": 1653893745,
+        "narHash": "sha256-0jntwV3Z8//YwuOjzhV2sgJJPt+HY6KhU7VZUL0fKZQ=",
+        "owner": "numtide",
+        "repo": "flake-utils",
+        "rev": "1ed9fb1935d260de5fe1c2f7ee0ebaae17ed2fa1",
+        "type": "github"
+      },
+      "original": {
+        "owner": "numtide",
+        "repo": "flake-utils",
+        "type": "github"
+      }
+    },
+    "nixpkgs": {
+      "locked": {
+        "lastModified": 1655087213,
+        "narHash": "sha256-4R5oQ+OwGAAcXWYrxC4gFMTUSstGxaN8kN7e8hkum/8=",
+        "owner": "NixOS",
+        "repo": "nixpkgs",
+        "rev": "37b6b161e536fddca54424cf80662bce735bdd1e",
+        "type": "github"
+      },
+      "original": {
+        "owner": "NixOS",
+        "repo": "nixpkgs",
+        "rev": "37b6b161e536fddca54424cf80662bce735bdd1e",
+        "type": "github"
+      }
+    },
+    "nixpkgs_2": {
+      "locked": {
+        "lastModified": 1655046959,
+        "narHash": "sha256-gxqHZKq1ReLDe6ZMJSbmSZlLY95DsVq5o6jQihhzvmw=",
+        "owner": "NixOS",
+        "repo": "nixpkgs",
+        "rev": "07bf3d25ce1da3bee6703657e6a787a4c6cdcea9",
+        "type": "github"
+      },
+      "original": {
+        "owner": "NixOS",
+        "repo": "nixpkgs",
+        "type": "github"
+      }
+    },
+    "poetry2nix": {
+      "inputs": {
+        "flake-utils": "flake-utils_2",
+        "nixpkgs": "nixpkgs_2"
+      },
+      "locked": {
+        "lastModified": 1654921554,
+        "narHash": "sha256-hkfMdQAHSwLWlg0sBVvgrQdIiBP45U1/ktmFpY4g2Mo=",
+        "owner": "nix-community",
+        "repo": "poetry2nix",
+        "rev": "7b71679fa7df00e1678fc3f1d1d4f5f372341b63",
+        "type": "github"
+      },
+      "original": {
+        "owner": "nix-community",
+        "repo": "poetry2nix",
+        "rev": "7b71679fa7df00e1678fc3f1d1d4f5f372341b63",
+        "type": "github"
+      }
+    },
+    "root": {
+      "inputs": {
+        "flake-utils": "flake-utils",
+        "nixpkgs": "nixpkgs",
+        "poetry2nix": "poetry2nix"
+      }
+    }
+  },
+  "root": "root",
+  "version": 7
+}

flake.nix

@@ -0,0 +1,63 @@
+{
+  description = "Application packaged using poetry2nix";
+
+  inputs.flake-utils.url = "github:numtide/flake-utils?rev=0f8662f1319ad6abf89b3380dd2722369fc51ade";
+  inputs.nixpkgs.url = "github:NixOS/nixpkgs?rev=37b6b161e536fddca54424cf80662bce735bdd1e";
+  inputs.poetry2nix.url = "github:nix-community/poetry2nix?rev=7b71679fa7df00e1678fc3f1d1d4f5f372341b63";
+
+  outputs = { self, nixpkgs, flake-utils, poetry2nix }:
+    {
+      # Nixpkgs overlay providing the application
+      overlay = nixpkgs.lib.composeManyExtensions [
+        poetry2nix.overlay
+        (final: prev: {
+          # The application
+          deepdog = prev.poetry2nix.mkPoetryApplication {
+            overrides = final.poetry2nix.overrides.withDefaults (self: super: {
+              # …
+              # workaround https://github.com/nix-community/poetry2nix/issues/568
+              pdme = super.pdme.overridePythonAttrs (old: {
+                buildInputs = old.buildInputs or [ ] ++ [ final.python39.pkgs.poetry-core ];
+              });
+            });
+            projectDir = ./.;
+          };
+          deepdogEnv = prev.poetry2nix.mkPoetryEnv {
+            overrides = final.poetry2nix.overrides.withDefaults (self: super: {
+              # …
+              # workaround https://github.com/nix-community/poetry2nix/issues/568
+              pdme = super.pdme.overridePythonAttrs (old: {
+                buildInputs = old.buildInputs or [ ] ++ [ final.python39.pkgs.poetry-core ];
+              });
+            });
+            projectDir = ./.;
+          };
+        })
+      ];
+    } // (flake-utils.lib.eachDefaultSystem (system:
+      let
+        pkgs = import nixpkgs {
+          inherit system;
+          overlays = [ self.overlay ];
+        };
+      in
+      {
+        apps = {
+          deepdog = pkgs.deepdog;
+        };
+
+        defaultApp = pkgs.deepdog;
+        devShell = pkgs.mkShell {
+          buildInputs = [
+            pkgs.poetry
+            pkgs.deepdogEnv
+            pkgs.deepdog
+          ];
+          shellHook = ''
+            export DO_NIX_CUSTOM=1
+          '';
+          packages = [ pkgs.nodejs-16_x ];
+        };
+
+      }));
+}

poetry.lock

@@ -20,6 +20,96 @@ docs = ["furo", "sphinx", "zope.interface", "sphinx-notfound-page"]
 tests = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "mypy", "pytest-mypy-plugins", "zope.interface", "cloudpickle"]
 tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "mypy", "pytest-mypy-plugins", "cloudpickle"]
 
+[[package]]
+name = "black"
+version = "22.3.0"
+description = "The uncompromising code formatter."
+category = "dev"
+optional = false
+python-versions = ">=3.6.2"
+
+[package.dependencies]
+click = ">=8.0.0"
+mypy-extensions = ">=0.4.3"
+pathspec = ">=0.9.0"
+platformdirs = ">=2"
+tomli = {version = ">=1.1.0", markers = "python_version < \"3.11\""}
+typing-extensions = {version = ">=3.10.0.0", markers = "python_version < \"3.10\""}
+
+[package.extras]
+colorama = ["colorama (>=0.4.3)"]
+d = ["aiohttp (>=3.7.4)"]
+jupyter = ["ipython (>=7.8.0)", "tokenize-rt (>=3.2.0)"]
+uvloop = ["uvloop (>=0.15.2)"]
+
+[[package]]
+name = "bleach"
+version = "5.0.0"
+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)"]
+dev = ["pip-tools (==6.5.1)", "pytest (==7.1.1)", "flake8 (==4.0.1)", "tox (==3.24.5)", "sphinx (==4.3.2)", "twine (==4.0.0)", "wheel (==0.37.1)", "hashin (==0.17.0)", "black (==22.3.0)", "mypy (==0.942)"]
+
+[[package]]
+name = "certifi"
+version = "2022.5.18.1"
+description = "Python package for providing Mozilla's CA Bundle."
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[[package]]
+name = "cffi"
+version = "1.15.0"
+description = "Foreign Function Interface for Python calling C code."
+category = "dev"
+optional = false
+python-versions = "*"
+
+[package.dependencies]
+pycparser = "*"
+
+[[package]]
+name = "charset-normalizer"
+version = "2.0.12"
+description = "The Real First Universal Charset Detector. Open, modern and actively maintained alternative to Chardet."
+category = "dev"
+optional = false
+python-versions = ">=3.5.0"
+
+[package.extras]
+unicode_backport = ["unicodedata2"]
+
+[[package]]
+name = "click"
+version = "8.1.3"
+description = "Composable command line interface toolkit"
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.dependencies]
+colorama = {version = "*", markers = "platform_system == \"Windows\""}
+
+[[package]]
+name = "click-log"
+version = "0.4.0"
+description = "Logging integration for Click"
+category = "dev"
+optional = false
+python-versions = "*"
+
+[package.dependencies]
+click = "*"
+
 [[package]]
 name = "colorama"
 version = "0.4.4"
@@ -30,18 +120,56 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
 
 [[package]]
 name = "coverage"
-version = "6.3.1"
+version = "6.4.2"
 description = "Code coverage measurement for Python"
 category = "dev"
 optional = false
 python-versions = ">=3.7"
 
 [package.dependencies]
-tomli = {version = "*", optional = true, markers = "extra == \"toml\""}
+tomli = {version = "*", optional = true, markers = "python_full_version <= \"3.11.0a6\" and extra == \"toml\""}
 
 [package.extras]
 toml = ["tomli"]
 
+[[package]]
+name = "cryptography"
+version = "37.0.2"
+description = "cryptography is a package which provides cryptographic recipes and primitives to Python developers."
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[package.dependencies]
+cffi = ">=1.12"
+
+[package.extras]
+docs = ["sphinx (>=1.6.5,!=1.8.0,!=3.1.0,!=3.1.1)", "sphinx-rtd-theme"]
+docstest = ["pyenchant (>=1.6.11)", "twine (>=1.12.0)", "sphinxcontrib-spelling (>=4.0.1)"]
+pep8test = ["black", "flake8", "flake8-import-order", "pep8-naming"]
+sdist = ["setuptools_rust (>=0.11.4)"]
+ssh = ["bcrypt (>=3.1.5)"]
+test = ["pytest (>=6.2.0)", "pytest-benchmark", "pytest-cov", "pytest-subtests", "pytest-xdist", "pretend", "iso8601", "pytz", "hypothesis (>=1.11.4,!=3.79.2)"]
+
+[[package]]
+name = "docutils"
+version = "0.18.1"
+description = "Docutils -- Python Documentation Utilities"
+category = "dev"
+optional = false
+python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
+
+[[package]]
+name = "dotty-dict"
+version = "1.3.0"
+description = "Dictionary wrapper for quick access to deeply nested keys."
+category = "dev"
+optional = false
+python-versions = "*"
+
+[package.dependencies]
+setuptools_scm = "*"
+
 [[package]]
 name = "flake8"
 version = "4.0.1"
@@ -55,6 +183,52 @@ mccabe = ">=0.6.0,<0.7.0"
 pycodestyle = ">=2.8.0,<2.9.0"
 pyflakes = ">=2.4.0,<2.5.0"
 
+[[package]]
+name = "gitdb"
+version = "4.0.9"
+description = "Git Object Database"
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[package.dependencies]
+smmap = ">=3.0.1,<6"
+
+[[package]]
+name = "gitpython"
+version = "3.1.27"
+description = "GitPython is a python library used to interact with Git repositories"
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.dependencies]
+gitdb = ">=4.0.1,<5"
+
+[[package]]
+name = "idna"
+version = "3.3"
+description = "Internationalized Domain Names in Applications (IDNA)"
+category = "dev"
+optional = false
+python-versions = ">=3.5"
+
+[[package]]
+name = "importlib-metadata"
+version = "4.11.4"
+description = "Read metadata from Python packages"
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.dependencies]
+zipp = ">=0.5"
+
+[package.extras]
+docs = ["sphinx", "jaraco.packaging (>=9)", "rst.linker (>=1.9)"]
+perf = ["ipython"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "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 = "iniconfig"
 version = "1.1.1"
@@ -63,6 +237,44 @@ category = "dev"
 optional = false
 python-versions = "*"
 
+[[package]]
+name = "invoke"
+version = "1.7.1"
+description = "Pythonic task execution"
+category = "dev"
+optional = false
+python-versions = "*"
+
+[[package]]
+name = "jeepney"
+version = "0.8.0"
+description = "Low-level, pure Python DBus protocol wrapper."
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.extras]
+test = ["pytest", "pytest-trio", "pytest-asyncio (>=0.17)", "testpath", "trio", "async-timeout"]
+trio = ["trio", "async-generator"]
+
+[[package]]
+name = "keyring"
+version = "23.6.0"
+description = "Store and access your passwords safely."
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.dependencies]
+importlib-metadata = {version = ">=3.6", markers = "python_version < \"3.10\""}
+jeepney = {version = ">=0.4.2", markers = "sys_platform == \"linux\""}
+pywin32-ctypes = {version = "<0.1.0 || >0.1.0,<0.1.1 || >0.1.1", markers = "sys_platform == \"win32\""}
+SecretStorage = {version = ">=3.2", markers = "sys_platform == \"linux\""}
+
+[package.extras]
+docs = ["sphinx", "jaraco.packaging (>=9)", "rst.linker (>=1.9)", "jaraco.tidelift (>=1.4)"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)"]
+
 [[package]]
 name = "mccabe"
 version = "0.6.1"
@@ -73,7 +285,7 @@ python-versions = "*"
 
 [[package]]
 name = "mypy"
-version = "0.931"
+version = "0.971"
 description = "Optional static typing for Python"
 category = "dev"
 optional = false
@@ -81,12 +293,13 @@ python-versions = ">=3.6"
 
 [package.dependencies]
 mypy-extensions = ">=0.4.3"
-tomli = ">=1.1.0"
+tomli = {version = ">=1.1.0", markers = "python_version < \"3.11\""}
 typing-extensions = ">=3.10"
 
 [package.extras]
 dmypy = ["psutil (>=4.0)"]
 python2 = ["typed-ast (>=1.4.0,<2)"]
+reports = ["lxml"]
 
 [[package]]
 name = "mypy-extensions"
@@ -98,7 +311,7 @@ python-versions = "*"
 
 [[package]]
 name = "numpy"
-version = "1.22.1"
+version = "1.22.3"
 description = "NumPy is the fundamental package for array computing with Python."
 category = "main"
 optional = false
@@ -115,17 +328,48 @@ python-versions = ">=3.6"
 [package.dependencies]
 pyparsing = ">=2.0.2,<3.0.5 || >3.0.5"
 
+[[package]]
+name = "pathspec"
+version = "0.9.0"
+description = "Utility library for gitignore style pattern matching of file paths."
+category = "dev"
+optional = false
+python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7"
+
 [[package]]
 name = "pdme"
-version = "0.5.0"
+version = "0.8.6"
 description = "Python dipole model evaluator"
 category = "main"
 optional = false
 python-versions = ">=3.8,<3.10"
 
 [package.dependencies]
-numpy = ">=1.21.1,<2.0.0"
-scipy = ">=1.5,<1.6"
+numpy = ">=1.22.3,<2.0.0"
+scipy = ">=1.8,<1.9"
+
+[[package]]
+name = "pkginfo"
+version = "1.8.3"
+description = "Query metadatdata from sdists / bdists / installed packages."
+category = "dev"
+optional = false
+python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*"
+
+[package.extras]
+testing = ["nose", "coverage"]
+
+[[package]]
+name = "platformdirs"
+version = "2.5.2"
+description = "A small Python module for determining appropriate platform-specific dirs, e.g. a \"user data dir\"."
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.extras]
+docs = ["furo (>=2021.7.5b38)", "proselint (>=0.10.2)", "sphinx-autodoc-typehints (>=1.12)", "sphinx (>=4)"]
+test = ["appdirs (==1.4.4)", "pytest-cov (>=2.7)", "pytest-mock (>=3.6)", "pytest (>=6)"]
 
 [[package]]
 name = "pluggy"
@@ -155,6 +399,14 @@ category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
 
+[[package]]
+name = "pycparser"
+version = "2.21"
+description = "C parser in Python"
+category = "dev"
+optional = false
+python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+
 [[package]]
 name = "pyflakes"
 version = "2.4.0"
@@ -164,23 +416,31 @@ optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
 
 [[package]]
-name = "pyparsing"
-version = "3.0.7"
-description = "Python parsing module"
+name = "pygments"
+version = "2.12.0"
+description = "Pygments is a syntax highlighting package written in Python."
 category = "dev"
 optional = false
 python-versions = ">=3.6"
 
+[[package]]
+name = "pyparsing"
+version = "3.0.9"
+description = "pyparsing module - Classes and methods to define and execute parsing grammars"
+category = "dev"
+optional = false
+python-versions = ">=3.6.8"
+
 [package.extras]
-diagrams = ["jinja2", "railroad-diagrams"]
+diagrams = ["railroad-diagrams", "jinja2"]
 
 [[package]]
 name = "pytest"
-version = "6.2.5"
+version = "7.1.2"
 description = "pytest: simple powerful testing with Python"
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.dependencies]
 atomicwrites = {version = ">=1.0", markers = "sys_platform == \"win32\""}
@@ -190,10 +450,10 @@ iniconfig = "*"
 packaging = "*"
 pluggy = ">=0.12,<2.0"
 py = ">=1.8.2"
-toml = "*"
+tomli = ">=1.0.0"
 
 [package.extras]
-testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "requests", "xmlschema"]
+testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "pygments (>=2.7.2)", "requests", "xmlschema"]
 
 [[package]]
 name = "pytest-cov"
@@ -210,236 +470,334 @@ pytest = ">=4.6"
 [package.extras]
 testing = ["fields", "hunter", "process-tests", "six", "pytest-xdist", "virtualenv"]
 
+[[package]]
+name = "python-gitlab"
+version = "3.5.0"
+description = "Interact with GitLab API"
+category = "dev"
+optional = false
+python-versions = ">=3.7.0"
+
+[package.dependencies]
+requests = ">=2.25.0"
+requests-toolbelt = ">=0.9.1"
+
+[package.extras]
+autocompletion = ["argcomplete (>=1.10.0,<3)"]
+yaml = ["PyYaml (>=5.2)"]
+
+[[package]]
+name = "python-semantic-release"
+version = "7.29.1"
+description = "Automatic Semantic Versioning for Python projects"
+category = "dev"
+optional = false
+python-versions = "*"
+
+[package.dependencies]
+click = ">=7,<9"
+click-log = ">=0.3,<1"
+dotty-dict = ">=1.3.0,<2"
+gitpython = ">=3.0.8,<4"
+invoke = ">=1.4.1,<2"
+python-gitlab = ">=2,<4"
+requests = ">=2.25,<3"
+semver = ">=2.10,<3"
+tomlkit = ">=0.10.0,<0.11.0"
+twine = ">=3,<4"
+
+[package.extras]
+dev = ["tox", "isort", "black"]
+docs = ["Sphinx (==1.3.6)", "Jinja2 (==3.0.3)"]
+mypy = ["mypy", "types-requests"]
+test = ["coverage (>=5,<6)", "pytest (>=5,<6)", "pytest-xdist (>=1,<2)", "pytest-mock (>=2,<3)", "responses (==0.13.3)", "mock (==1.3.0)"]
+
+[[package]]
+name = "pywin32-ctypes"
+version = "0.2.0"
+description = ""
+category = "dev"
+optional = false
+python-versions = "*"
+
+[[package]]
+name = "readme-renderer"
+version = "35.0"
+description = "readme_renderer is a library for rendering \"readme\" descriptions for Warehouse"
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.dependencies]
+bleach = ">=2.1.0"
+docutils = ">=0.13.1"
+Pygments = ">=2.5.1"
+
+[package.extras]
+md = ["cmarkgfm (>=0.8.0)"]
+
+[[package]]
+name = "requests"
+version = "2.28.0"
+description = "Python HTTP for Humans."
+category = "dev"
+optional = false
+python-versions = ">=3.7, <4"
+
+[package.dependencies]
+certifi = ">=2017.4.17"
+charset-normalizer = ">=2.0.0,<2.1.0"
+idna = ">=2.5,<4"
+urllib3 = ">=1.21.1,<1.27"
+
+[package.extras]
+socks = ["PySocks (>=1.5.6,!=1.5.7)"]
+use_chardet_on_py3 = ["chardet (>=3.0.2,<5)"]
+
+[[package]]
+name = "requests-toolbelt"
+version = "0.9.1"
+description = "A utility belt for advanced users of python-requests"
+category = "dev"
+optional = false
+python-versions = "*"
+
+[package.dependencies]
+requests = ">=2.0.1,<3.0.0"
+
+[[package]]
+name = "rfc3986"
+version = "2.0.0"
+description = "Validating URI References per RFC 3986"
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.extras]
+idna2008 = ["idna"]
+
 [[package]]
 name = "scipy"
-version = "1.5.4"
+version = "1.8.0"
 description = "SciPy: Scientific Library for Python"
 category = "main"
 optional = false
+python-versions = ">=3.8,<3.11"
+
+[package.dependencies]
+numpy = ">=1.17.3,<1.25.0"
+
+[[package]]
+name = "secretstorage"
+version = "3.3.2"
+description = "Python bindings to FreeDesktop.org Secret Service API"
+category = "dev"
+optional = false
 python-versions = ">=3.6"
 
 [package.dependencies]
-numpy = ">=1.14.5"
+cryptography = ">=2.0"
+jeepney = ">=0.6"
 
 [[package]]
-name = "toml"
-version = "0.10.2"
-description = "Python Library for Tom's Obvious, Minimal Language"
+name = "semver"
+version = "2.13.0"
+description = "Python helper for Semantic Versioning (http://semver.org/)"
 category = "dev"
 optional = false
-python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*"
+python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+
+[[package]]
+name = "setuptools-scm"
+version = "6.4.2"
+description = "the blessed package to manage your versions by scm tags"
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[package.dependencies]
+packaging = ">=20.0"
+tomli = ">=1.0.0"
+
+[package.extras]
+test = ["pytest (>=6.2)", "virtualenv (>20)"]
+toml = ["setuptools (>=42)"]
+
+[[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"
+description = "A pure Python implementation of a sliding window memory map manager"
+category = "dev"
+optional = false
+python-versions = ">=3.6"
 
 [[package]]
 name = "tomli"
-version = "2.0.0"
+version = "2.0.1"
 description = "A lil' TOML parser"
 category = "dev"
 optional = false
 python-versions = ">=3.7"
 
 [[package]]
-name = "typing-extensions"
-version = "4.0.1"
-description = "Backported and Experimental Type Hints for Python 3.6+"
+name = "tomlkit"
+version = "0.10.2"
+description = "Style preserving TOML library"
+category = "dev"
+optional = false
+python-versions = ">=3.6,<4.0"
+
+[[package]]
+name = "tqdm"
+version = "4.64.0"
+description = "Fast, Extensible Progress Meter"
+category = "dev"
+optional = false
+python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7"
+
+[package.dependencies]
+colorama = {version = "*", markers = "platform_system == \"Windows\""}
+
+[package.extras]
+dev = ["py-make (>=0.1.0)", "twine", "wheel"]
+notebook = ["ipywidgets (>=6)"]
+slack = ["slack-sdk"]
+telegram = ["requests"]
+
+[[package]]
+name = "twine"
+version = "3.8.0"
+description = "Collection of utilities for publishing packages on PyPI"
 category = "dev"
 optional = false
 python-versions = ">=3.6"
 
+[package.dependencies]
+colorama = ">=0.4.3"
+importlib-metadata = ">=3.6"
+keyring = ">=15.1"
+pkginfo = ">=1.8.1"
+readme-renderer = ">=21.0"
+requests = ">=2.20"
+requests-toolbelt = ">=0.8.0,<0.9.0 || >0.9.0"
+rfc3986 = ">=1.4.0"
+tqdm = ">=4.14"
+urllib3 = ">=1.26.0"
+
+[[package]]
+name = "typing-extensions"
+version = "4.2.0"
+description = "Backported and Experimental Type Hints for Python 3.7+"
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[[package]]
+name = "urllib3"
+version = "1.26.9"
+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.*, <4"
+
+[package.extras]
+brotli = ["brotlicffi (>=0.8.0)", "brotli (>=1.0.9)", "brotlipy (>=0.6.0)"]
+secure = ["pyOpenSSL (>=0.14)", "cryptography (>=1.3.4)", "idna (>=2.0.0)", "certifi", "ipaddress"]
+socks = ["PySocks (>=1.5.6,!=1.5.7,<2.0)"]
+
+[[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 = "3.8.0"
+description = "Backport of pathlib-compatible object wrapper for zip files"
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.extras]
+docs = ["sphinx", "jaraco.packaging (>=9)", "rst.linker (>=1.9)"]
+testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "jaraco.itertools", "func-timeout", "pytest-black (>=0.3.7)", "pytest-mypy (>=0.9.1)"]
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-    {file = "scipy-1.5.4-cp38-cp38-manylinux2014_aarch64.whl", hash = "sha256:213bc59191da2f479984ad4ec39406bf949a99aba70e9237b916ce7547b6ef42"},
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-    {file = "scipy-1.5.4.tar.gz", hash = "sha256:4a453d5e5689de62e5d38edf40af3f17560bfd63c9c5bd228c18c1f99afa155b"},
-]
-toml = [
-    {file = "toml-0.10.2-py2.py3-none-any.whl", hash = "sha256:806143ae5bfb6a3c6e736a764057db0e6a0e05e338b5630894a5f779cabb4f9b"},
-    {file = "toml-0.10.2.tar.gz", hash = "sha256:b3bda1d108d5dd99f4a20d24d9c348e91c4db7ab1b749200bded2f839ccbe68f"},
-]
-tomli = [
-    {file = "tomli-2.0.0-py3-none-any.whl", hash = "sha256:b5bde28da1fed24b9bd1d4d2b8cba62300bfb4ec9a6187a957e8ddb9434c5224"},
-    {file = "tomli-2.0.0.tar.gz", hash = "sha256:c292c34f58502a1eb2bbb9f5bbc9a5ebc37bee10ffb8c2d6bbdfa8eb13cc14e1"},
-]
-typing-extensions = [
-    {file = "typing_extensions-4.0.1-py3-none-any.whl", hash = "sha256:7f001e5ac290a0c0401508864c7ec868be4e701886d5b573a9528ed3973d9d3b"},
-    {file = "typing_extensions-4.0.1.tar.gz", hash = "sha256:4ca091dea149f945ec56afb48dae714f21e8692ef22a395223bcd328961b6a0e"},
-]
+atomicwrites = []
+attrs = []
+black = []
+bleach = []
+certifi = []
+cffi = []
+charset-normalizer = []
+click = []
+click-log = []
+colorama = []
+coverage = []
+cryptography = []
+docutils = []
+dotty-dict = []
+flake8 = []
+gitdb = []
+gitpython = []
+idna = []
+importlib-metadata = []
+iniconfig = []
+invoke = []
+jeepney = []
+keyring = []
+mccabe = []
+mypy = []
+mypy-extensions = []
+numpy = []
+packaging = []
+pathspec = []
+pdme = []
+pkginfo = []
+platformdirs = []
+pluggy = []
+py = []
+pycodestyle = []
+pycparser = []
+pyflakes = []
+pygments = []
+pyparsing = []
+pytest = []
+pytest-cov = []
+python-gitlab = []
+python-semantic-release = []
+pywin32-ctypes = []
+readme-renderer = []
+requests = []
+requests-toolbelt = []
+rfc3986 = []
+scipy = []
+secretstorage = []
+semver = []
+setuptools-scm = []
+six = []
+smmap = []
+tomli = []
+tomlkit = []
+tqdm = []
+twine = []
+typing-extensions = []
+urllib3 = []
+webencodings = []
+zipp = []

pyproject.toml

@@ -1,18 +1,22 @@
 [tool.poetry]
 name = "deepdog"
-version = "0.2.1"
+version = "0.6.4"
 description = ""
 authors = ["Deepak Mallubhotla <dmallubhotla+github@gmail.com>"]
 
 [tool.poetry.dependencies]
 python = "^3.8,<3.10"
-pdme = "^0.5.0"
+pdme = "^0.8.6"
+numpy = "1.22.3"
+scipy = "1.8.0"
 
 [tool.poetry.dev-dependencies]
 pytest = ">=6"
 flake8 = "^4.0.1"
 pytest-cov = "^3.0.0"
-mypy = "^0.931"
+mypy = "^0.971"
+python-semantic-release = "^7.24.0"
+black = "^22.3.0"
 
 [build-system]
 requires = ["poetry-core>=1.0.0"]
@@ -32,3 +36,7 @@ module = [
 	"scipy.optimize"
 ]
 ignore_missing_imports = true
+
+[tool.semantic_release]
+version_toml = "pyproject.toml:tool.poetry.version"
+tag_format = "{version}"

renovate.json

@@ -0,0 +1,3 @@
+{
+	"$schema": "https://docs.renovatebot.com/renovate-schema.json"
+}

scripts/patch.sh

@@ -1,29 +0,0 @@
-#!/usr/bin/env bash
-set -Eeuo pipefail
-
-if [ -z "$(git status --porcelain)" ]; then 
-	# Working directory clean
-	branch_name=$(git symbolic-ref -q HEAD)
-	branch_name=${branch_name##refs/heads/}
-	branch_name=${branch_name:-HEAD}
-	
-	poetry version patch
-	version=`sed 's/version = "\([0-9]*.[0-9]*.[0-9]*\)"/\1/p' -n <pyproject.toml`
-	read -p "Create commit for version $version? " -n 1 -r
-	echo    # (optional) move to a new line
-	if [[ $REPLY =~ ^[Yy]$ ]]
-	then
-		# do dangerous stuff
-		echo "Creating a new patch"
-		git add pyproject.toml
-		git commit -m "Created version $version"
-		git tag -a "$version" -m "patch.sh created version $version"
-		git push --tags
-	else
-		echo "Surrendering, clean up by reverting pyproject.toml..."
-		exit 2
-	fi
-else 
-	echo "Can't create patch version, working tree unclean..."
-	exit 1
-fi

scripts/release.sh

@@ -0,0 +1,45 @@
+#!/usr/bin/env bash
+set -Eeuo pipefail
+
+if [ -z "$(git status --porcelain)" ]; then
+	branch_name=$(git symbolic-ref -q HEAD)
+	branch_name=${branch_name##refs/heads/}
+	branch_name=${branch_name:-HEAD}
+	if [ $branch_name != "master" ]; then
+		echo "The current branch is not master!"
+		echo "I'd feel uncomfortable releasing from here..."
+		exit 3
+	fi
+
+	release_needed=false
+	if \
+		{ git log "$( git describe --tags --abbrev=0 )..HEAD" --format='%s' | cut -d: -f1 | sort -u | sed -e 's/([^)]*)//' | grep -q -i -E '^feat|fix|perf|refactor|revert$' ; } || \
+		{ git log "$( git describe --tags --abbrev=0 )..HEAD" --format='%s' | cut -d: -f1 | sort -u | sed -e 's/([^)]*)//' | grep -q -E '\!$' ; } || \
+		{ git log "$( git describe --tags --abbrev=0 )..HEAD" --format='%b' | grep -q -E '^BREAKING CHANGE:' ; }
+	then
+		release_needed=true
+	fi
+	
+	if ! [ "$release_needed" = true ]; then
+		echo "No release needed..."
+		exit 0
+	fi
+
+	# Working directory clean
+	echo "Doing a dry run..."
+	npx standard-version --dry-run
+	read -p "Does that look good? [y/N] " -n 1 -r
+	echo    # (optional) move to a new line
+	if [[ $REPLY =~ ^[Yy]$ ]]
+	then
+		# do dangerous stuff
+		npx standard-version
+		git push --follow-tags origin master
+	else
+		echo "okay, never mind then..."
+		exit 2
+	fi
+else 
+	echo "Can't create release, working tree unclean..."
+	exit 1
+fi

scripts/standard-version/pyproject-updater.js

@@ -0,0 +1,11 @@
+const pattern = /(\[tool\.poetry\]\nname = "deepdog"\nversion = ")(?<vers>\d+\.\d+\.\d)(")/mg;
+
+module.exports.readVersion = function (contents) {
+	const result = pattern.exec(contents);
+	return result.groups.vers;
+}
+
+module.exports.writeVersion = function (contents, version) {
+	const newContents = contents.replace(pattern, `$1${version}$3`);
+	return newContents;
+}