chore(deps): update dependency mypy to ^0.941

Reviewed-on: #1

.versionrc

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

CHANGELOG.md

@@ -0,0 +1,39 @@
+# 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.
+
+### [0.3.5](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

@@ -1,6 +1,7 @@
 import logging
 from deepdog.meta import __version__
 from deepdog.bayes_run import BayesRun
+from deepdog.alt_bayes_run import AltBayesRun
 from deepdog.diagnostic import Diagnostic
 
 
@@ -8,7 +9,7 @@ def get_version():
 	return __version__
 
 
-__all__ = ["get_version", "BayesRun", "Diagnostic"]
+__all__ = ["get_version", "BayesRun", "AltBayesRun", "Diagnostic"]
 
 
 logging.getLogger(__name__).addHandler(logging.NullHandler())

deepdog/alt_bayes_run.py

@@ -0,0 +1,134 @@
+import pdme.model
+import pdme.measurement.oscillating_dipole
+import pdme.util.fast_v_calc
+from typing import Sequence, Tuple, List
+import datetime
+import csv
+import multiprocessing
+import logging
+import numpy
+
+
+# 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_result(input) -> int:
+	discretisation, dot_inputs, lows, highs, monte_carlo_count, max_frequency = input
+	sample_dipoles = discretisation.get_model().get_n_single_dipoles(monte_carlo_count, max_frequency)
+	vals = pdme.util.fast_v_calc.fast_vs_for_dipoles(dot_inputs, sample_dipoles)
+	return numpy.count_nonzero(pdme.util.fast_v_calc.between(vals, lows, highs))
+
+
+class AltBayesRun():
+	'''
+	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, low_error: float = 0.9, high_error: float = 1.1, monte_carlo_count: int = 10000, monte_carlo_cycles: int = 10, max_frequency: float = 20, end_threshold: float = None, chunksize: int = CHUNKSIZE) -> None:
+		self.dot_inputs = dot_inputs
+		self.dot_inputs_array = pdme.measurement.oscillating_dipole.dot_inputs_to_array(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.monte_carlo_count = monte_carlo_count
+		self.monte_carlo_cycles = monte_carlo_cycles
+		self.run_count = run_count
+		self.low_error = low_error
+		self.high_error = high_error
+		self.csv_fields = ["dipole_moment", "dipole_location", "dipole_frequency"]
+		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}.altbayes.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):
+
+			rng = numpy.random.default_rng()
+			frequency = rng.uniform(1, self.max_frequency)
+
+			# Generate the actual dipoles
+			actual_dipoles = self.actual_model.get_dipoles(frequency)
+
+			dots = actual_dipoles.get_percent_range_dot_measurements(self.dot_inputs, self.low_error, self.high_error)
+			lows, highs = pdme.measurement.oscillating_dipole.dot_range_measurements_low_high_arrays(dots)
+			_logger.info(f"Going to work on dipole at {actual_dipoles.dipoles}")
+
+			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(sum(
+						pool.imap_unordered(get_a_result, [(discretisation, self.dot_inputs_array, lows, highs, self.monte_carlo_count, self.max_frequency)] * self.monte_carlo_cycles, self.chunksize)
+					))
+
+			_logger.debug("Done, constructing output now")
+			row = {
+				"dipole_moment": actual_dipoles.dipoles[0].p,
+				"dipole_location": actual_dipoles.dipoles[0].s,
+				"dipole_frequency": actual_dipoles.dipoles[0].w
+			}
+			successes: List[float] = []
+			counts: List[int] = []
+			for model_index, (name, result) in enumerate(zip(self.model_names, results)):
+
+				row[f"{name}_success"] = result
+				row[f"{name}_count"] = self.monte_carlo_count * self.monte_carlo_cycles
+				successes.append(max(result, 0.5))
+				counts.append(self.monte_carlo_count * self.monte_carlo_cycles)
+
+			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)
+
+			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.py

@@ -41,7 +41,7 @@ class BayesRun():
 	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) -> None:
+	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, end_threshold: 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]
@@ -50,7 +50,6 @@ class BayesRun():
 		self.run_count = run_count
 		self.csv_fields = ["dipole_moment", "dipole_location", "dipole_frequency"]
 		self.compensate_zeros = True
-
 		for name in self.model_names:
 			self.csv_fields.extend([f"{name}_success", f"{name}_count", f"{name}_prob"])
 
@@ -58,6 +57,15 @@ class BayesRun():
 
 		timestamp = datetime.datetime.now().strftime("%Y%m%d-%H%M%S")
 		self.filename = f"{timestamp}-{filename_slug}.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:
@@ -65,7 +73,11 @@ class BayesRun():
 			writer.writeheader()
 
 		for run in range(1, self.run_count + 1):
-			dipoles = self.actual_model.get_dipoles(run)
+			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}")
@@ -83,7 +95,8 @@ class BayesRun():
 				"dipole_location": dipoles.dipoles[0].s,
 				"dipole_frequency": dipoles.dipoles[0].w
 			}
-			successes: List[int] = []
+			successes: List[float] = []
+			counts: List[int] = []
 			for model_index, (name, result) in enumerate(zip(self.model_names, results)):
 				count = 0
 				success = 0
@@ -94,10 +107,11 @@ class BayesRun():
 
 				row[f"{name}_success"] = success
 				row[f"{name}_count"] = count
-				successes.append(max(success, 1))
+				successes.append(max(success, 0.5))
+				counts.append(count)
 
-			success_weight = sum([succ * prob for succ, 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 * old_prob / success_weight for succ, old_prob in zip(successes, 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
@@ -106,3 +120,9 @@ class BayesRun():
 			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

deepdog/diagnostic.py

@@ -3,6 +3,7 @@ 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
@@ -16,6 +17,32 @@ 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]
+		self.w_actual = self.actual_dipole.w
+		self.w_result = self.result_dipole.w
+
+
 class Diagnostic():
 	'''
 	Represents a diagnostic for a single dipole moment given a set of discretisations.
@@ -40,10 +67,10 @@ class Diagnostic():
 		self.discretisations_with_names = discretisations_with_names
 		self.model_count = len(self.discretisations_with_names)
 
-		self.csv_fields = ["model", "index", "bounds", "actual_dipole_moment", "actual_dipole_position", "actual_dipole_freq", "success", "result"]
+		self.csv_fields = ["model", "index", "bounds", "p_actual_x", "p_actual_y", "p_actual_z", "s_actual_x", "s_actual_y", "s_actual_z", "w_actual", "success", "p_result_x", "p_result_y", "p_result_z", "s_result_x", "s_result_y", "s_result_z", "w_result"]
 
 		timestamp = datetime.datetime.now().strftime("%Y%m%d-%H%M%S")
-		self.filename = f"{timestamp}-{filename_slug}.csv"
+		self.filename = f"{timestamp}-{filename_slug}.diag.csv"
 
 	def go(self):
 		with open(self.filename, "a", newline="") as outfile:
@@ -59,22 +86,14 @@ class Diagnostic():
 				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')
+				writer = csv.DictWriter(outfile, fieldnames=self.csv_fields, dialect='unix', extrasaction="ignore")
 
 				for idx, result in results:
 
 					bounds = discretisation.bounds(idx)
 
 					actual_success = result.success and result.cost <= 1e-10
-					row = {
+					diag_row = SingleDipoleDiagnostic(name, idx, bounds, self.dipoles.dipoles[0], discretisation.model.solution_as_dipoles(result.normalised_x)[0], actual_success)
-						"model": name,
+					row = vars(diag_row)
-						"index": idx,
-						"bounds": bounds,
-						"actual_dipole_moment": self.dipoles.dipoles[0].p,
-						"actual_dipole_position": self.dipoles.dipoles[0].s,
-						"actual_dipole_freq": self.dipoles.dipoles[0].w,
-						"success": actual_success,
-						"result": result.normalised_x if actual_success else None,
-					}
 					_logger.debug(f"Writing result {row}")
 					writer.writerow(row)

do.sh

@@ -16,6 +16,10 @@ test() {
    poetry run pytest
 }
 
+release() {
+   ./scripts/release.sh
+}
+
 htmlcov() {
 	poetry run pytest --cov-report=html
 }

poetry.lock

@@ -20,6 +20,71 @@ 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 = "bleach"
+version = "4.1.0"
+description = "An easy safelist-based HTML-sanitizing tool."
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[package.dependencies]
+packaging = "*"
+six = ">=1.9.0"
+webencodings = "*"
+
+[[package]]
+name = "certifi"
+version = "2021.10.8"
+description = "Python package for providing Mozilla's CA Bundle."
+category = "dev"
+optional = false
+python-versions = "*"
+
+[[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 = "8.0.3"
+description = "Composable command line interface toolkit"
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[package.dependencies]
+colorama = {version = "*", markers = "platform_system == \"Windows\""}
+
+[[package]]
+name = "click-log"
+version = "0.3.2"
+description = "Logging integration for Click"
+category = "dev"
+optional = false
+python-versions = "*"
+
+[package.dependencies]
+click = "*"
+
 [[package]]
 name = "colorama"
 version = "0.4.4"
@@ -30,11 +95,11 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
 
 [[package]]
 name = "coverage"
-version = "6.2"
+version = "6.3.2"
 description = "Code coverage measurement for Python"
 category = "dev"
 optional = false
-python-versions = ">=3.6"
+python-versions = ">=3.7"
 
 [package.dependencies]
 tomli = {version = "*", optional = true, markers = "extra == \"toml\""}
@@ -42,6 +107,44 @@ tomli = {version = "*", optional = true, markers = "extra == \"toml\""}
 [package.extras]
 toml = ["tomli"]
 
+[[package]]
+name = "cryptography"
+version = "36.0.1"
+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-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 +158,52 @@ 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 = "3.1.26"
+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 = "4.11.0"
+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 (>=8.2)", "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", "importlib-resources (>=1.3)"]
+
 [[package]]
 name = "iniconfig"
 version = "1.1.1"
@@ -63,6 +212,44 @@ category = "dev"
 optional = false
 python-versions = "*"
 
+[[package]]
+name = "invoke"
+version = "1.6.0"
+description = "Pythonic task execution"
+category = "dev"
+optional = false
+python-versions = "*"
+
+[[package]]
+name = "jeepney"
+version = "0.7.1"
+description = "Low-level, pure Python DBus protocol wrapper."
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[package.extras]
+test = ["pytest", "pytest-trio", "pytest-asyncio", "testpath", "trio", "async-timeout"]
+trio = ["trio", "async-generator"]
+
+[[package]]
+name = "keyring"
+version = "23.5.0"
+description = "Store and access your passwords safely."
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.dependencies]
+importlib-metadata = ">=3.6"
+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 (>=8.2)", "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"]
+
 [[package]]
 name = "mccabe"
 version = "0.6.1"
@@ -73,7 +260,7 @@ python-versions = "*"
 
 [[package]]
 name = "mypy"
-version = "0.931"
+version = "0.941"
 description = "Optional static typing for Python"
 category = "dev"
 optional = false
@@ -87,6 +274,7 @@ typing-extensions = ">=3.10"
 [package.extras]
 dmypy = ["psutil (>=4.0)"]
 python2 = ["typed-ast (>=1.4.0,<2)"]
+reports = ["lxml"]
 
 [[package]]
 name = "mypy-extensions"
@@ -117,7 +305,7 @@ pyparsing = ">=2.0.2,<3.0.5 || >3.0.5"
 
 [[package]]
 name = "pdme"
-version = "0.4.1"
+version = "0.5.4"
 description = "Python dipole model evaluator"
 category = "main"
 optional = false
@@ -127,6 +315,17 @@ python-versions = ">=3.8,<3.10"
 numpy = ">=1.21.1,<2.0.0"
 scipy = ">=1.5,<1.6"
 
+[[package]]
+name = "pkginfo"
+version = "1.8.2"
+description = "Query metadatdata from sdists / bdists / installed packages."
+category = "dev"
+optional = false
+python-versions = "*"
+
+[package.extras]
+testing = ["coverage", "nose"]
+
 [[package]]
 name = "pluggy"
 version = "1.0.0"
@@ -155,6 +354,14 @@ 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"
@@ -163,6 +370,14 @@ category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
 
+[[package]]
+name = "pygments"
+version = "2.11.2"
+description = "Pygments is a syntax highlighting package written in Python."
+category = "dev"
+optional = false
+python-versions = ">=3.5"
+
 [[package]]
 name = "pyparsing"
 version = "3.0.7"
@@ -210,6 +425,112 @@ pytest = ">=4.6"
 [package.extras]
 testing = ["fields", "hunter", "process-tests", "six", "pytest-xdist", "virtualenv"]
 
+[[package]]
+name = "python-gitlab"
+version = "2.10.1"
+description = "Interact with GitLab API"
+category = "dev"
+optional = false
+python-versions = ">=3.6.0"
+
+[package.dependencies]
+requests = ">=2.25.0"
+requests-toolbelt = ">=0.9.1"
+
+[package.extras]
+autocompletion = ["argcomplete (>=1.10.0,<2)"]
+yaml = ["PyYaml (>=5.2)"]
+
+[[package]]
+name = "python-semantic-release"
+version = "7.24.0"
+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 = ">=1.10,<3"
+requests = ">=2.25,<3"
+semver = ">=2.10,<3"
+tomlkit = "0.7.0"
+twine = ">=3,<4"
+
+[package.extras]
+dev = ["tox", "isort", "black"]
+docs = ["Sphinx (==1.3.6)"]
+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 = "32.0"
+description = "readme_renderer is a library for rendering \"readme\" descriptions for Warehouse"
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[package.dependencies]
+bleach = ">=2.1.0"
+docutils = ">=0.13.1"
+Pygments = ">=2.5.1"
+
+[package.extras]
+md = ["cmarkgfm (>=0.5.0,<0.7.0)"]
+
+[[package]]
+name = "requests"
+version = "2.27.1"
+description = "Python HTTP for Humans."
+category = "dev"
+optional = false
+python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*"
+
+[package.dependencies]
+certifi = ">=2017.4.17"
+charset-normalizer = {version = ">=2.0.0,<2.1.0", markers = "python_version >= \"3\""}
+idna = {version = ">=2.5,<4", markers = "python_version >= \"3\""}
+urllib3 = ">=1.21.1,<1.27"
+
+[package.extras]
+socks = ["PySocks (>=1.5.6,!=1.5.7)", "win-inet-pton"]
+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"
@@ -221,6 +542,58 @@ python-versions = ">=3.6"
 [package.dependencies]
 numpy = ">=1.14.5"
 
+[[package]]
+name = "secretstorage"
+version = "3.3.1"
+description = "Python bindings to FreeDesktop.org Secret Service API"
+category = "dev"
+optional = false
+python-versions = ">=3.6"
+
+[package.dependencies]
+cryptography = ">=2.0"
+jeepney = ">=0.6"
+
+[[package]]
+name = "semver"
+version = "2.13.0"
+description = "Python helper for Semantic Versioning (http://semver.org/)"
+category = "dev"
+optional = false
+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 = "toml"
 version = "0.10.2"
@@ -237,6 +610,50 @@ category = "dev"
 optional = false
 python-versions = ">=3.7"
 
+[[package]]
+name = "tomlkit"
+version = "0.7.0"
+description = "Style preserving TOML library"
+category = "dev"
+optional = false
+python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
+
+[[package]]
+name = "tqdm"
+version = "4.62.3"
+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)"]
+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 = "4.0.1"
@@ -245,10 +662,43 @@ category = "dev"
 optional = false
 python-versions = ">=3.6"
 
+[[package]]
+name = "urllib3"
+version = "1.26.8"
+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 = ["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 = "3.7.0"
+description = "Backport of pathlib-compatible object wrapper for zip files"
+category = "dev"
+optional = false
+python-versions = ">=3.7"
+
+[package.extras]
+docs = ["sphinx", "jaraco.packaging (>=8.2)", "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"]
+
 [metadata]
 lock-version = "1.1"
 python-versions = "^3.8,<3.10"
-content-hash = "d0cc6fcaa5f489054917fd097c7f86bb314b4f7b76c14cddecb9cd9ef1a24d72"
+content-hash = "df9f6e340261abeea6f47328a703efca9251bfe29731652152db39095ac41ae0"
 
 [metadata.files]
 atomicwrites = [
@@ -259,92 +709,219 @@ attrs = [
     {file = "attrs-21.4.0-py2.py3-none-any.whl", hash = "sha256:2d27e3784d7a565d36ab851fe94887c5eccd6a463168875832a1be79c82828b4"},
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 ]
+bleach = [
+    {file = "bleach-4.1.0-py2.py3-none-any.whl", hash = "sha256:4d2651ab93271d1129ac9cbc679f524565cc8a1b791909c4a51eac4446a15994"},
+    {file = "bleach-4.1.0.tar.gz", hash = "sha256:0900d8b37eba61a802ee40ac0061f8c2b5dee29c1927dd1d233e075ebf5a71da"},
+]
+certifi = [
+    {file = "certifi-2021.10.8-py2.py3-none-any.whl", hash = "sha256:d62a0163eb4c2344ac042ab2bdf75399a71a2d8c7d47eac2e2ee91b9d6339569"},
+    {file = "certifi-2021.10.8.tar.gz", hash = "sha256:78884e7c1d4b00ce3cea67b44566851c4343c120abd683433ce934a68ea58872"},
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-    {file = "mypy-0.931-cp38-cp38-win_amd64.whl", hash = "sha256:d9d2b84b2007cea426e327d2483238f040c49405a6bf4074f605f0156c91a47a"},
+    {file = "mypy-0.941-cp38-cp38-macosx_11_0_arm64.whl", hash = "sha256:42c216a33d2bdba08098acaf5bae65b0c8196afeb535ef4b870919a788a27259"},
-    {file = "mypy-0.931-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:ff3bf387c14c805ab1388185dd22d6b210824e164d4bb324b195ff34e322d166"},
+    {file = "mypy-0.941-cp38-cp38-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:fc5ecff5a3bbfbe20091b1cad82815507f5ae9c380a3a9bf40f740c70ce30a9b"},
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-    {file = "mypy-0.931-cp39-cp39-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:8ca7f8c4b1584d63c9a0f827c37ba7a47226c19a23a753d52e5b5eddb201afcd"},
+    {file = "mypy-0.941-cp39-cp39-macosx_10_9_universal2.whl", hash = "sha256:745071762f32f65e77de6df699366d707fad6c132a660d1342077cbf671ef589"},
-    {file = "mypy-0.931-cp39-cp39-win_amd64.whl", hash = "sha256:74f7eccbfd436abe9c352ad9fb65872cc0f1f0a868e9d9c44db0893440f0c697"},
+    {file = "mypy-0.941-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:465a6ce9ca6268cadfbc27a2a94ddf0412568a6b27640ced229270be4f5d394d"},
-    {file = "mypy-0.931-py3-none-any.whl", hash = "sha256:1171f2e0859cfff2d366da2c7092b06130f232c636a3f7301e3feb8b41f6377d"},
+    {file = "mypy-0.941-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:d051ce0946521eba48e19b25f27f98e5ce4dbc91fff296de76240c46b4464df0"},
-    {file = "mypy-0.931.tar.gz", hash = "sha256:0038b21890867793581e4cb0d810829f5fd4441aa75796b53033af3aa30430ce"},
+    {file = "mypy-0.941-cp39-cp39-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:818cfc51c25a5dbfd0705f3ac1919fff6971eb0c02e6f1a1f6a017a42405a7c0"},
+    {file = "mypy-0.941-cp39-cp39-win_amd64.whl", hash = "sha256:b2ce2788df0c066c2ff4ba7190fa84f18937527c477247e926abeb9b1168b8cc"},
+    {file = "mypy-0.941-py3-none-any.whl", hash = "sha256:3cf77f138efb31727ee7197bc824c9d6d7039204ed96756cc0f9ca7d8e8fc2a4"},
+    {file = "mypy-0.941.tar.gz", hash = "sha256:cbcc691d8b507d54cb2b8521f0a2a3d4daa477f62fe77f0abba41e5febb377b7"},
 ]
 mypy-extensions = [
     {file = "mypy_extensions-0.4.3-py2.py3-none-any.whl", hash = "sha256:090fedd75945a69ae91ce1303b5824f428daf5a028d2f6ab8a299250a846f15d"},
@@ -379,8 +956,12 @@ packaging = [
     {file = "packaging-21.3.tar.gz", hash = "sha256:dd47c42927d89ab911e606518907cc2d3a1f38bbd026385970643f9c5b8ecfeb"},
 ]
 pdme = [
-    {file = "pdme-0.4.1-py3-none-any.whl", hash = "sha256:c8a6b6a9755094a89f55a46b42ba2531424805747b8e23e078928c880721d84f"},
+    {file = "pdme-0.5.4-py3-none-any.whl", hash = "sha256:90ba75efbec04f5a505c9c5228824538510149e218372e758c15150d5967d92b"},
-    {file = "pdme-0.4.1.tar.gz", hash = "sha256:9c892b23462d87f745735a6cd73346831a1fcb765a1c542dda5909f47b23fc7b"},
+    {file = "pdme-0.5.4.tar.gz", hash = "sha256:82bff2ccc8f38996c23b43ab7d7dc80d87a6b340492f368861e7748105b50174"},
+]
+pkginfo = [
+    {file = "pkginfo-1.8.2-py2.py3-none-any.whl", hash = "sha256:c24c487c6a7f72c66e816ab1796b96ac6c3d14d49338293d2141664330b55ffc"},
+    {file = "pkginfo-1.8.2.tar.gz", hash = "sha256:542e0d0b6750e2e21c20179803e40ab50598d8066d51097a0e382cba9eb02bff"},
 ]
 pluggy = [
     {file = "pluggy-1.0.0-py2.py3-none-any.whl", hash = "sha256:74134bbf457f031a36d68416e1509f34bd5ccc019f0bcc952c7b909d06b37bd3"},
@@ -394,10 +975,18 @@ 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 = [
+    {file = "Pygments-2.11.2-py3-none-any.whl", hash = "sha256:44238f1b60a76d78fc8ca0528ee429702aae011c265fe6a8dd8b63049ae41c65"},
+    {file = "Pygments-2.11.2.tar.gz", hash = "sha256:4e426f72023d88d03b2fa258de560726ce890ff3b630f88c21cbb8b2503b8c6a"},
+]
 pyparsing = [
     {file = "pyparsing-3.0.7-py3-none-any.whl", hash = "sha256:a6c06a88f252e6c322f65faf8f418b16213b51bdfaece0524c1c1bc30c63c484"},
     {file = "pyparsing-3.0.7.tar.gz", hash = "sha256:18ee9022775d270c55187733956460083db60b37d0d0fb357445f3094eed3eea"},
@@ -410,6 +999,34 @@ 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 = [
+    {file = "python-gitlab-2.10.1.tar.gz", hash = "sha256:7afa7d7c062fa62c173190452265a30feefb844428efc58ea5244f3b9fc0d40f"},
+    {file = "python_gitlab-2.10.1-py3-none-any.whl", hash = "sha256:581a219759515513ea9399e936ed7137437cfb681f52d2641626685c492c999d"},
+]
+python-semantic-release = [
+    {file = "python-semantic-release-7.24.0.tar.gz", hash = "sha256:06221d7d2f811d451dfcfdb327c92e8ba9ba7c04b0602a73461b26a398fe543d"},
+    {file = "python_semantic_release-7.24.0-py3-none-any.whl", hash = "sha256:a7c6cba07de908cdf465982fb1d781b4fefb821db4c559d87045e1edde668f3f"},
+]
+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 = [
+    {file = "readme_renderer-32.0-py3-none-any.whl", hash = "sha256:a50a0f2123a4c1145ac6f420e1a348aafefcc9211c846e3d51df05fe3d865b7d"},
+    {file = "readme_renderer-32.0.tar.gz", hash = "sha256:b512beafa6798260c7d5af3e1b1f097e58bfcd9a575da7c4ddd5e037490a5b85"},
+]
+requests = [
+    {file = "requests-2.27.1-py2.py3-none-any.whl", hash = "sha256:f22fa1e554c9ddfd16e6e41ac79759e17be9e492b3587efa038054674760e72d"},
+    {file = "requests-2.27.1.tar.gz", hash = "sha256:68d7c56fd5a8999887728ef304a6d12edc7be74f1cfa47714fc8b414525c9a61"},
+]
+requests-toolbelt = [
+    {file = "requests-toolbelt-0.9.1.tar.gz", hash = "sha256:968089d4584ad4ad7c171454f0a5c6dac23971e9472521ea3b6d49d610aa6fc0"},
+    {file = "requests_toolbelt-0.9.1-py2.py3-none-any.whl", hash = "sha256:380606e1d10dc85c3bd47bf5a6095f815ec007be7a8b69c878507068df059e6f"},
+]
+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 = [
     {file = "scipy-1.5.4-cp36-cp36m-macosx_10_9_x86_64.whl", hash = "sha256:4f12d13ffbc16e988fa40809cbbd7a8b45bc05ff6ea0ba8e3e41f6f4db3a9e47"},
     {file = "scipy-1.5.4-cp36-cp36m-manylinux1_i686.whl", hash = "sha256:a254b98dbcc744c723a838c03b74a8a34c0558c9ac5c86d5561703362231107d"},
@@ -437,6 +1054,26 @@ scipy = [
     {file = "scipy-1.5.4-cp39-cp39-win_amd64.whl", hash = "sha256:cc1f78ebc982cd0602c9a7615d878396bec94908db67d4ecddca864d049112f2"},
     {file = "scipy-1.5.4.tar.gz", hash = "sha256:4a453d5e5689de62e5d38edf40af3f17560bfd63c9c5bd228c18c1f99afa155b"},
 ]
+secretstorage = [
+    {file = "SecretStorage-3.3.1-py3-none-any.whl", hash = "sha256:422d82c36172d88d6a0ed5afdec956514b189ddbfb72fefab0c8a1cee4eaf71f"},
+    {file = "SecretStorage-3.3.1.tar.gz", hash = "sha256:fd666c51a6bf200643495a04abb261f83229dcb6fd8472ec393df7ffc8b6f195"},
+]
+semver = [
+    {file = "semver-2.13.0-py2.py3-none-any.whl", hash = "sha256:ced8b23dceb22134307c1b8abfa523da14198793d9787ac838e70e29e77458d4"},
+    {file = "semver-2.13.0.tar.gz", hash = "sha256:fa0fe2722ee1c3f57eac478820c3a5ae2f624af8264cbdf9000c980ff7f75e3f"},
+]
+setuptools-scm = [
+    {file = "setuptools_scm-6.4.2-py3-none-any.whl", hash = "sha256:acea13255093849de7ccb11af9e1fb8bde7067783450cee9ef7a93139bddf6d4"},
+    {file = "setuptools_scm-6.4.2.tar.gz", hash = "sha256:6833ac65c6ed9711a4d5d2266f8024cfa07c533a0e55f4c12f6eff280a5a9e30"},
+]
+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"},
+]
 toml = [
     {file = "toml-0.10.2-py2.py3-none-any.whl", hash = "sha256:806143ae5bfb6a3c6e736a764057db0e6a0e05e338b5630894a5f779cabb4f9b"},
     {file = "toml-0.10.2.tar.gz", hash = "sha256:b3bda1d108d5dd99f4a20d24d9c348e91c4db7ab1b749200bded2f839ccbe68f"},
@@ -445,7 +1082,31 @@ tomli = [
     {file = "tomli-2.0.0-py3-none-any.whl", hash = "sha256:b5bde28da1fed24b9bd1d4d2b8cba62300bfb4ec9a6187a957e8ddb9434c5224"},
     {file = "tomli-2.0.0.tar.gz", hash = "sha256:c292c34f58502a1eb2bbb9f5bbc9a5ebc37bee10ffb8c2d6bbdfa8eb13cc14e1"},
 ]
+tomlkit = [
+    {file = "tomlkit-0.7.0-py2.py3-none-any.whl", hash = "sha256:6babbd33b17d5c9691896b0e68159215a9387ebfa938aa3ac42f4a4beeb2b831"},
+    {file = "tomlkit-0.7.0.tar.gz", hash = "sha256:ac57f29693fab3e309ea789252fcce3061e19110085aa31af5446ca749325618"},
+]
+tqdm = [
+    {file = "tqdm-4.62.3-py2.py3-none-any.whl", hash = "sha256:8dd278a422499cd6b727e6ae4061c40b48fce8b76d1ccbf5d34fca9b7f925b0c"},
+    {file = "tqdm-4.62.3.tar.gz", hash = "sha256:d359de7217506c9851b7869f3708d8ee53ed70a1b8edbba4dbcb47442592920d"},
+]
+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 = [
     {file = "typing_extensions-4.0.1-py3-none-any.whl", hash = "sha256:7f001e5ac290a0c0401508864c7ec868be4e701886d5b573a9528ed3973d9d3b"},
     {file = "typing_extensions-4.0.1.tar.gz", hash = "sha256:4ca091dea149f945ec56afb48dae714f21e8692ef22a395223bcd328961b6a0e"},
 ]
+urllib3 = [
+    {file = "urllib3-1.26.8-py2.py3-none-any.whl", hash = "sha256:000ca7f471a233c2251c6c7023ee85305721bfdf18621ebff4fd17a8653427ed"},
+    {file = "urllib3-1.26.8.tar.gz", hash = "sha256:0e7c33d9a63e7ddfcb86780aac87befc2fbddf46c58dbb487e0855f7ceec283c"},
+]
+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 = [
+    {file = "zipp-3.7.0-py3-none-any.whl", hash = "sha256:b47250dd24f92b7dd6a0a8fc5244da14608f3ca90a5efcd37a3b1642fac9a375"},
+    {file = "zipp-3.7.0.tar.gz", hash = "sha256:9f50f446828eb9d45b267433fd3e9da8d801f614129124863f9c51ebceafb87d"},
+]

pyproject.toml

@@ -1,18 +1,19 @@
 [tool.poetry]
 name = "deepdog"
-version = "0.1.4"
+version = "0.3.5"
 description = ""
 authors = ["Deepak Mallubhotla <dmallubhotla+github@gmail.com>"]
 
 [tool.poetry.dependencies]
 python = "^3.8,<3.10"
-pdme = "^0.4.1"
+pdme = "^0.5.4"
 
 [tool.poetry.dev-dependencies]
 pytest = ">=6"
 flake8 = "^4.0.1"
 pytest-cov = "^3.0.0"
-mypy = "^0.931"
+mypy = "^0.941"
+python-semantic-release = "^7.24.0"
 
 [build-system]
 requires = ["poetry-core>=1.0.0"]
@@ -32,3 +33,7 @@ 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;
+}