diff --git a/poetry.lock b/poetry.lock
index 142dd50..28f11a3 100644
--- a/poetry.lock
+++ b/poetry.lock
@@ -1,42 +1,59 @@
+# This file is automatically @generated by Poetry 1.5.1 and should not be changed by hand.
+
 [[package]]
 name = "alabaster"
 version = "0.7.12"
 description = "A configurable sidebar-enabled Sphinx theme"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "alabaster-0.7.12-py2.py3-none-any.whl", hash = "sha256:446438bdcca0e05bd45ea2de1668c1d9b032e1a9154c2c259092d77031ddd359"},
+    {file = "alabaster-0.7.12.tar.gz", hash = "sha256:a661d72d58e6ea8a57f7a86e37d86716863ee5e92788398526d58b26a4e4dc02"},
+]
 
 [[package]]
 name = "apipkg"
 version = "1.5"
 description = "apipkg: namespace control and lazy-import mechanism"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
+    {file = "apipkg-1.5-py2.py3-none-any.whl", hash = "sha256:58587dd4dc3daefad0487f6d9ae32b4542b185e1c36db6993290e7c41ca2b47c"},
+    {file = "apipkg-1.5.tar.gz", hash = "sha256:37228cda29411948b422fae072f57e31d3396d2ee1c9783775980ee9c9990af6"},
+]
 
 [[package]]
 name = "appdirs"
 version = "1.4.4"
 description = "A small Python module for determining appropriate platform-specific dirs, e.g. a \"user data dir\"."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "appdirs-1.4.4-py2.py3-none-any.whl", hash = "sha256:a841dacd6b99318a741b166adb07e19ee71a274450e68237b4650ca1055ab128"},
+    {file = "appdirs-1.4.4.tar.gz", hash = "sha256:7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41"},
+]
 
 [[package]]
 name = "appnope"
 version = "0.1.2"
 description = "Disable App Nap on macOS >= 10.9"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "appnope-0.1.2-py2.py3-none-any.whl", hash = "sha256:93aa393e9d6c54c5cd570ccadd8edad61ea0c4b9ea7a01409020c9aa019eb442"},
+    {file = "appnope-0.1.2.tar.gz", hash = "sha256:dd83cd4b5b460958838f6eb3000c660b1f9caf2a5b1de4264e941512f603258a"},
+]
 
 [[package]]
 name = "aspy.refactor-imports"
 version = "2.2.0"
 description = "Utilities for refactoring imports in python-like syntax."
-category = "dev"
 optional = false
 python-versions = ">=3.6.1"
+files = [
+    {file = "aspy.refactor_imports-2.2.0-py2.py3-none-any.whl", hash = "sha256:7a18039d2e8be6b02b4791ce98891deb46b459b575c52ed35ab818c4eaa0c098"},
+    {file = "aspy.refactor_imports-2.2.0.tar.gz", hash = "sha256:78ca24122963fd258ebfc4a8dc708d23a18040ee39dca8767675821e84e9ea0a"},
+]
 
 [package.dependencies]
 cached-property = "*"
@@ -45,31 +62,40 @@ cached-property = "*"
 name = "atomicwrites"
 version = "1.4.0"
 description = "Atomic file writes."
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
+    {file = "atomicwrites-1.4.0-py2.py3-none-any.whl", hash = "sha256:6d1784dea7c0c8d4a5172b6c620f40b6e4cbfdf96d783691f2e1302a7b88e197"},
+    {file = "atomicwrites-1.4.0.tar.gz", hash = "sha256:ae70396ad1a434f9c7046fd2dd196fc04b12f9e91ffb859164193be8b6168a7a"},
+]
 
 [[package]]
 name = "attrs"
 version = "20.3.0"
 description = "Classes Without Boilerplate"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
+    {file = "attrs-20.3.0-py2.py3-none-any.whl", hash = "sha256:31b2eced602aa8423c2aea9c76a724617ed67cf9513173fd3a4f03e3a929c7e6"},
+    {file = "attrs-20.3.0.tar.gz", hash = "sha256:832aa3cde19744e49938b91fea06d69ecb9e649c93ba974535d08ad92164f700"},
+]
 
 [package.extras]
-dev = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "furo", "sphinx", "pre-commit"]
+dev = ["coverage[toml] (>=5.0.2)", "furo", "hypothesis", "pre-commit", "pympler", "pytest (>=4.3.0)", "six", "sphinx", "zope.interface"]
 docs = ["furo", "sphinx", "zope.interface"]
 tests = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"]
-tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six"]
+tests-no-zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six"]
 
 [[package]]
 name = "babel"
 version = "2.9.0"
 description = "Internationalization utilities"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
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+    {file = "Babel-2.9.0.tar.gz", hash = "sha256:da031ab54472314f210b0adcff1588ee5d1d1d0ba4dbd07b94dba82bde791e05"},
+]
 
 [package.dependencies]
 pytz = ">=2015.7"
@@ -78,17 +104,23 @@ pytz = ">=2015.7"
 name = "backcall"
 version = "0.2.0"
 description = "Specifications for callback functions passed in to an API"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+    {file = "backcall-0.2.0.tar.gz", hash = "sha256:5cbdbf27be5e7cfadb448baf0aa95508f91f2bbc6c6437cd9cd06e2a4c215e1e"},
+]
 
 [[package]]
 name = "bandit"
 version = "1.7.0"
 description = "Security oriented static analyser for python code."
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
+    {file = "bandit-1.7.0-py3-none-any.whl", hash = "sha256:216be4d044209fa06cf2a3e51b319769a51be8318140659719aa7a115c35ed07"},
+    {file = "bandit-1.7.0.tar.gz", hash = "sha256:8a4c7415254d75df8ff3c3b15cfe9042ecee628a1e40b44c15a98890fbfc2608"},
+]
 
 [package.dependencies]
 colorama = {version = ">=0.3.9", markers = "platform_system == \"Windows\""}
@@ -101,9 +133,35 @@ stevedore = ">=1.20.0"
 name = "biopython"
 version = "1.78"
 description = "Freely available tools for computational molecular biology."
-category = "main"
 optional = false
 python-versions = ">=3.6"
+files = [
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+    {file = "biopython-1.78-cp36-cp36m-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:cfb93842501ebc0e0ef6520daddcbeeefc9b61736972580917dafd5c8a5a8041"},
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+    {file = "biopython-1.78-cp36-cp36m-win_amd64.whl", hash = "sha256:f1076653937947773768455556b1d24acad9575759e9089082f32636b09add54"},
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+]
 
 [package.dependencies]
 numpy = "*"
@@ -112,9 +170,11 @@ numpy = "*"
 name = "black"
 version = "20.8b1"
 description = "The uncompromising code formatter."
-category = "dev"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "black-20.8b1.tar.gz", hash = "sha256:1c02557aa099101b9d21496f8a914e9ed2222ef70336404eeeac8edba836fbea"},
+]
 
 [package.dependencies]
 appdirs = "*"
@@ -134,57 +194,128 @@ d = ["aiohttp (>=3.3.2)", "aiohttp-cors"]
 name = "cached-property"
 version = "1.5.2"
 description = "A decorator for caching properties in classes."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [[package]]
 name = "certifi"
 version = "2020.12.5"
 description = "Python package for providing Mozilla's CA Bundle."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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 [[package]]
 name = "cfgv"
 version = "3.2.0"
 description = "Validate configuration and produce human readable error messages."
-category = "dev"
 optional = false
 python-versions = ">=3.6.1"
+files = [
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 name = "chardet"
 version = "4.0.0"
 description = "Universal encoding detector for Python 2 and 3"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
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 name = "click"
 version = "7.1.2"
 description = "Composable command line interface toolkit"
-category = "main"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
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 name = "colorama"
 version = "0.4.4"
 description = "Cross-platform colored terminal text."
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
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 [[package]]
 name = "coverage"
 version = "5.5"
 description = "Code coverage measurement for Python"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4"
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+]
 
 [package.dependencies]
 toml = {version = "*", optional = true, markers = "extra == \"toml\""}
@@ -196,9 +327,12 @@ toml = ["toml"]
 name = "cycler"
 version = "0.10.0"
 description = "Composable style cycles"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 six = "*"
@@ -207,49 +341,96 @@ six = "*"
 name = "cython"
 version = "0.29.22"
 description = "The Cython compiler for writing C extensions for the Python language."
-category = "main"
 optional = false
 python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*"
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+]
 
 [[package]]
 name = "darglint"
 version = "1.7.0"
 description = "A utility for ensuring Google-style docstrings stay up to date with the source code."
-category = "dev"
 optional = false
 python-versions = ">=3.6,<4.0"
+files = [
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+]
 
 [[package]]
 name = "decorator"
 version = "4.4.2"
 description = "Decorators for Humans"
-category = "main"
 optional = false
 python-versions = ">=2.6, !=3.0.*, !=3.1.*"
+files = [
+    {file = "decorator-4.4.2-py2.py3-none-any.whl", hash = "sha256:41fa54c2a0cc4ba648be4fd43cff00aedf5b9465c9bf18d64325bc225f08f760"},
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+]
 
 [[package]]
 name = "distlib"
 version = "0.3.1"
 description = "Distribution utilities"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "distlib-0.3.1-py2.py3-none-any.whl", hash = "sha256:8c09de2c67b3e7deef7184574fc060ab8a793e7adbb183d942c389c8b13c52fb"},
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+]
 
 [[package]]
 name = "docutils"
 version = "0.16"
 description = "Docutils -- Python Documentation Utilities"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
+files = [
+    {file = "docutils-0.16-py2.py3-none-any.whl", hash = "sha256:0c5b78adfbf7762415433f5515cd5c9e762339e23369dbe8000d84a4bf4ab3af"},
+    {file = "docutils-0.16.tar.gz", hash = "sha256:c2de3a60e9e7d07be26b7f2b00ca0309c207e06c100f9cc2a94931fc75a478fc"},
+]
 
 [[package]]
 name = "dparse"
 version = "0.5.1"
 description = "A parser for Python dependency files"
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
+    {file = "dparse-0.5.1-py3-none-any.whl", hash = "sha256:e953a25e44ebb60a5c6efc2add4420c177f1d8404509da88da9729202f306994"},
+    {file = "dparse-0.5.1.tar.gz", hash = "sha256:a1b5f169102e1c894f9a7d5ccf6f9402a836a5d24be80a986c7ce9eaed78f367"},
+]
 
 [package.dependencies]
 packaging = "*"
@@ -263,9 +444,12 @@ pipenv = ["pipenv"]
 name = "execnet"
 version = "1.8.0"
 description = "execnet: rapid multi-Python deployment"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
+files = [
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+    {file = "execnet-1.8.0.tar.gz", hash = "sha256:b73c5565e517f24b62dea8a5ceac178c661c4309d3aa0c3e420856c072c411b4"},
+]
 
 [package.dependencies]
 apipkg = ">=1.4"
@@ -277,17 +461,23 @@ testing = ["pre-commit"]
 name = "filelock"
 version = "3.0.12"
 description = "A platform independent file lock."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "filelock-3.0.12-py3-none-any.whl", hash = "sha256:929b7d63ec5b7d6b71b0fa5ac14e030b3f70b75747cef1b10da9b879fef15836"},
+    {file = "filelock-3.0.12.tar.gz", hash = "sha256:18d82244ee114f543149c66a6e0c14e9c4f8a1044b5cdaadd0f82159d6a6ff59"},
+]
 
 [[package]]
 name = "flake8"
 version = "3.9.0"
 description = "the modular source code checker: pep8 pyflakes and co"
-category = "dev"
 optional = false
 python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7"
+files = [
+    {file = "flake8-3.9.0-py2.py3-none-any.whl", hash = "sha256:12d05ab02614b6aee8df7c36b97d1a3b2372761222b19b58621355e82acddcff"},
+    {file = "flake8-3.9.0.tar.gz", hash = "sha256:78873e372b12b093da7b5e5ed302e8ad9e988b38b063b61ad937f26ca58fc5f0"},
+]
 
 [package.dependencies]
 mccabe = ">=0.6.0,<0.7.0"
@@ -298,9 +488,11 @@ pyflakes = ">=2.3.0,<2.4.0"
 name = "flake8-bandit"
 version = "2.1.2"
 description = "Automated security testing with bandit and flake8."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "flake8_bandit-2.1.2.tar.gz", hash = "sha256:687fc8da2e4a239b206af2e54a90093572a60d0954f3054e23690739b0b0de3b"},
+]
 
 [package.dependencies]
 bandit = "*"
@@ -312,24 +504,30 @@ pycodestyle = "*"
 name = "flake8-bugbear"
 version = "20.11.1"
 description = "A plugin for flake8 finding likely bugs and design problems in your program. Contains warnings that don't belong in pyflakes and pycodestyle."
-category = "dev"
 optional = false
 python-versions = ">=3.6"
+files = [
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+    {file = "flake8_bugbear-20.11.1-py36.py37.py38-none-any.whl", hash = "sha256:f35b8135ece7a014bc0aee5b5d485334ac30a6da48494998cc1fabf7ec70d703"},
+]
 
 [package.dependencies]
 attrs = ">=19.2.0"
 flake8 = ">=3.0.0"
 
 [package.extras]
-dev = ["coverage", "black", "hypothesis", "hypothesmith"]
+dev = ["black", "coverage", "hypothesis", "hypothesmith"]
 
 [[package]]
 name = "flake8-docstrings"
 version = "1.5.0"
 description = "Extension for flake8 which uses pydocstyle to check docstrings"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "flake8-docstrings-1.5.0.tar.gz", hash = "sha256:3d5a31c7ec6b7367ea6506a87ec293b94a0a46c0bce2bb4975b7f1d09b6f3717"},
+    {file = "flake8_docstrings-1.5.0-py2.py3-none-any.whl", hash = "sha256:a256ba91bc52307bef1de59e2a009c3cf61c3d0952dbe035d6ff7208940c2edc"},
+]
 
 [package.dependencies]
 flake8 = ">=3"
@@ -339,9 +537,12 @@ pydocstyle = ">=2.1"
 name = "flake8-polyfill"
 version = "1.0.2"
 description = "Polyfill package for Flake8 plugins"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "flake8-polyfill-1.0.2.tar.gz", hash = "sha256:e44b087597f6da52ec6393a709e7108b2905317d0c0b744cdca6208e670d8eda"},
+    {file = "flake8_polyfill-1.0.2-py2.py3-none-any.whl", hash = "sha256:12be6a34ee3ab795b19ca73505e7b55826d5f6ad7230d31b18e106400169b9e9"},
+]
 
 [package.dependencies]
 flake8 = "*"
@@ -350,9 +551,11 @@ flake8 = "*"
 name = "flake8-rst-docstrings"
 version = "0.0.14"
 description = "Python docstring reStructuredText (RST) validator"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "flake8-rst-docstrings-0.0.14.tar.gz", hash = "sha256:8f8bcb18f1408b506dd8ba2c99af3eac6128f6911d4bf6ff874b94caa70182a2"},
+]
 
 [package.dependencies]
 flake8 = ">=3.0.0"
@@ -362,9 +565,12 @@ restructuredtext_lint = "*"
 name = "gitdb"
 version = "4.0.5"
 description = "Git Object Database"
-category = "dev"
 optional = false
 python-versions = ">=3.4"
+files = [
+    {file = "gitdb-4.0.5-py3-none-any.whl", hash = "sha256:91f36bfb1ab7949b3b40e23736db18231bf7593edada2ba5c3a174a7b23657ac"},
+    {file = "gitdb-4.0.5.tar.gz", hash = "sha256:c9e1f2d0db7ddb9a704c2a0217be31214e91a4fe1dea1efad19ae42ba0c285c9"},
+]
 
 [package.dependencies]
 smmap = ">=3.0.1,<4"
@@ -373,9 +579,12 @@ smmap = ">=3.0.1,<4"
 name = "gitpython"
 version = "3.1.14"
 description = "Python Git Library"
-category = "dev"
 optional = false
 python-versions = ">=3.4"
+files = [
+    {file = "GitPython-3.1.14-py3-none-any.whl", hash = "sha256:3283ae2fba31c913d857e12e5ba5f9a7772bbc064ae2bb09efafa71b0dd4939b"},
+    {file = "GitPython-3.1.14.tar.gz", hash = "sha256:be27633e7509e58391f10207cd32b2a6cf5b908f92d9cd30da2e514e1137af61"},
+]
 
 [package.dependencies]
 gitdb = ">=4.0.1,<5"
@@ -384,9 +593,12 @@ gitdb = ">=4.0.1,<5"
 name = "griddataformats"
 version = "0.5.0"
 description = "Reading and writing of data on regular grids in Python"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
+    {file = "GridDataFormats-0.5.0-py2.py3-none-any.whl", hash = "sha256:2b1647da540d62cb6643ce8834ae30e9244dfbb30a4554c06740ed1938ee49ad"},
+    {file = "GridDataFormats-0.5.0.tar.gz", hash = "sha256:f317ed60708de22d1b2a76ce89a00f722d903291b1055ff1018d441870c39d69"},
+]
 
 [package.dependencies]
 numpy = ">=1.0.3"
@@ -397,9 +609,19 @@ six = "*"
 name = "gsd"
 version = "2.4.1"
 description = "General simulation data file format."
-category = "main"
 optional = false
 python-versions = "~=3.5"
+files = [
+    {file = "gsd-2.4.1-cp36-cp36m-manylinux1_x86_64.whl", hash = "sha256:97d3e47c0dc2efcb141a0e341299fc162a07f2b50afce1bff8e49469ff66587e"},
+    {file = "gsd-2.4.1-cp36-cp36m-manylinux2010_x86_64.whl", hash = "sha256:de7cd5be5395e7b2d54faf1ac34c12056231f5616d2a1aa03ffca223841ffe6e"},
+    {file = "gsd-2.4.1-cp37-cp37m-manylinux1_x86_64.whl", hash = "sha256:b59346ed022d487c3bbf46cd7c1b746efb255d4e764c8c703a9c3041aa504b93"},
+    {file = "gsd-2.4.1-cp37-cp37m-manylinux2010_x86_64.whl", hash = "sha256:8b6a0fb10f7b4f99a2c53d9a0d8284e4a882270b55f59bb3e0acd1385b1f9035"},
+    {file = "gsd-2.4.1-cp38-cp38-manylinux1_x86_64.whl", hash = "sha256:dd601566fcc2f04b70a4f6b7aa0ae4069a0c2499f5e65bfa471747caebfb70e3"},
+    {file = "gsd-2.4.1-cp38-cp38-manylinux2010_x86_64.whl", hash = "sha256:40dd8608eb692f18dc88759217de2cc704553ed93e98da992dcf27ecf8ee3495"},
+    {file = "gsd-2.4.1-cp39-cp39-manylinux1_x86_64.whl", hash = "sha256:e12371530cdb869ca729248e1acfb168b8914ba6eb8feb22388814cfa140b2f3"},
+    {file = "gsd-2.4.1-cp39-cp39-manylinux2010_x86_64.whl", hash = "sha256:88f238d98d91f202f5563d9031c749d721804356d9f82fb79c2e2634d0b3c6fc"},
+    {file = "gsd-2.4.1.tar.gz", hash = "sha256:ba64f1573a4d83672d19736b718b61ba94a275165d6cbb406d2abb07b386f636"},
+]
 
 [package.dependencies]
 cython = ">=0.29.0,<1"
@@ -409,9 +631,12 @@ numpy = ">=1.9.3,<2"
 name = "identify"
 version = "2.1.3"
 description = "File identification library for Python"
-category = "dev"
 optional = false
 python-versions = ">=3.6.1"
+files = [
+    {file = "identify-2.1.3-py2.py3-none-any.whl", hash = "sha256:46d1816c6a4fc2d1e8758f293a5dcc1ae6404ab344179d7c1e73637bf283beb1"},
+    {file = "identify-2.1.3.tar.gz", hash = "sha256:ed4a05fb80e3cbd12e83c959f9ff7f729ba6b66ab8d6178850fd5cb4c1cf6c5d"},
+]
 
 [package.extras]
 license = ["editdistance"]
@@ -420,25 +645,34 @@ license = ["editdistance"]
 name = "idna"
 version = "2.10"
 description = "Internationalized Domain Names in Applications (IDNA)"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
+    {file = "idna-2.10-py2.py3-none-any.whl", hash = "sha256:b97d804b1e9b523befed77c48dacec60e6dcb0b5391d57af6a65a312a90648c0"},
+    {file = "idna-2.10.tar.gz", hash = "sha256:b307872f855b18632ce0c21c5e45be78c0ea7ae4c15c828c20788b26921eb3f6"},
+]
 
 [[package]]
 name = "imagesize"
 version = "1.2.0"
 description = "Getting image size from png/jpeg/jpeg2000/gif file"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
+    {file = "imagesize-1.2.0-py2.py3-none-any.whl", hash = "sha256:6965f19a6a2039c7d48bca7dba2473069ff854c36ae6f19d2cde309d998228a1"},
+    {file = "imagesize-1.2.0.tar.gz", hash = "sha256:b1f6b5a4eab1f73479a50fb79fcf729514a900c341d8503d62a62dbc4127a2b1"},
+]
 
 [[package]]
 name = "incremental"
 version = "21.3.0"
 description = "A small library that versions your Python projects."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "incremental-21.3.0-py2.py3-none-any.whl", hash = "sha256:92014aebc6a20b78a8084cdd5645eeaa7f74b8933f70fa3ada2cfbd1e3b54321"},
+    {file = "incremental-21.3.0.tar.gz", hash = "sha256:02f5de5aff48f6b9f665d99d48bfc7ec03b6e3943210de7cfc88856d755d6f57"},
+]
 
 [package.extras]
 scripts = ["click (>=6.0)", "twisted (>=16.4.0)"]
@@ -447,17 +681,23 @@ scripts = ["click (>=6.0)", "twisted (>=16.4.0)"]
 name = "iniconfig"
 version = "1.1.1"
 description = "iniconfig: brain-dead simple config-ini parsing"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "iniconfig-1.1.1-py2.py3-none-any.whl", hash = "sha256:011e24c64b7f47f6ebd835bb12a743f2fbe9a26d4cecaa7f53bc4f35ee9da8b3"},
+    {file = "iniconfig-1.1.1.tar.gz", hash = "sha256:bc3af051d7d14b2ee5ef9969666def0cd1a000e121eaea580d4a313df4b37f32"},
+]
 
 [[package]]
 name = "ipython"
 version = "7.21.0"
 description = "IPython: Productive Interactive Computing"
-category = "dev"
 optional = false
 python-versions = ">=3.7"
+files = [
+    {file = "ipython-7.21.0-py3-none-any.whl", hash = "sha256:34207ffb2f653bced2bc8e3756c1db86e7d93e44ed049daae9814fed66d408ec"},
+    {file = "ipython-7.21.0.tar.gz", hash = "sha256:04323f72d5b85b606330b6d7e2dc8d2683ad46c3905e955aa96ecc7a99388e70"},
+]
 
 [package.dependencies]
 appnope = {version = "*", markers = "sys_platform == \"darwin\""}
@@ -469,6 +709,7 @@ pexpect = {version = ">4.3", markers = "sys_platform != \"win32\""}
 pickleshare = "*"
 prompt-toolkit = ">=2.0.0,<3.0.0 || >3.0.0,<3.0.1 || >3.0.1,<3.1.0"
 pygments = "*"
+setuptools = ">=18.5"
 traitlets = ">=4.2"
 
 [package.extras]
@@ -477,39 +718,48 @@ doc = ["Sphinx (>=1.3)"]
 kernel = ["ipykernel"]
 nbconvert = ["nbconvert"]
 nbformat = ["nbformat"]
-notebook = ["notebook", "ipywidgets"]
+notebook = ["ipywidgets", "notebook"]
 parallel = ["ipyparallel"]
 qtconsole = ["qtconsole"]
-test = ["nose (>=0.10.1)", "requests", "testpath", "pygments", "nbformat", "ipykernel", "numpy (>=1.14)"]
+test = ["ipykernel", "nbformat", "nose (>=0.10.1)", "numpy (>=1.14)", "pygments", "requests", "testpath"]
 
 [[package]]
 name = "ipython-genutils"
 version = "0.2.0"
 description = "Vestigial utilities from IPython"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "ipython_genutils-0.2.0-py2.py3-none-any.whl", hash = "sha256:72dd37233799e619666c9f639a9da83c34013a73e8bbc79a7a6348d93c61fab8"},
+    {file = "ipython_genutils-0.2.0.tar.gz", hash = "sha256:eb2e116e75ecef9d4d228fdc66af54269afa26ab4463042e33785b887c628ba8"},
+]
 
 [[package]]
 name = "isort"
 version = "5.7.0"
 description = "A Python utility / library to sort Python imports."
-category = "dev"
 optional = false
 python-versions = ">=3.6,<4.0"
+files = [
+    {file = "isort-5.7.0-py3-none-any.whl", hash = "sha256:fff4f0c04e1825522ce6949973e83110a6e907750cd92d128b0d14aaaadbffdc"},
+    {file = "isort-5.7.0.tar.gz", hash = "sha256:c729845434366216d320e936b8ad6f9d681aab72dc7cbc2d51bedc3582f3ad1e"},
+]
 
 [package.extras]
-pipfile_deprecated_finder = ["pipreqs", "requirementslib"]
-requirements_deprecated_finder = ["pipreqs", "pip-api"]
 colors = ["colorama (>=0.4.3,<0.5.0)"]
+pipfile-deprecated-finder = ["pipreqs", "requirementslib"]
+requirements-deprecated-finder = ["pip-api", "pipreqs"]
 
 [[package]]
 name = "jedi"
 version = "0.18.0"
 description = "An autocompletion tool for Python that can be used for text editors."
-category = "dev"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "jedi-0.18.0-py2.py3-none-any.whl", hash = "sha256:18456d83f65f400ab0c2d3319e48520420ef43b23a086fdc05dff34132f0fb93"},
+    {file = "jedi-0.18.0.tar.gz", hash = "sha256:92550a404bad8afed881a137ec9a461fed49eca661414be45059329614ed0707"},
+]
 
 [package.dependencies]
 parso = ">=0.8.0,<0.9.0"
@@ -522,9 +772,12 @@ testing = ["Django (<3.1)", "colorama", "docopt", "pytest (<6.0.0)"]
 name = "jinja2"
 version = "2.11.3"
 description = "A very fast and expressive template engine."
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
+files = [
+    {file = "Jinja2-2.11.3-py2.py3-none-any.whl", hash = "sha256:03e47ad063331dd6a3f04a43eddca8a966a26ba0c5b7207a9a9e4e08f1b29419"},
+    {file = "Jinja2-2.11.3.tar.gz", hash = "sha256:a6d58433de0ae800347cab1fa3043cebbabe8baa9d29e668f1c768cb87a333c6"},
+]
 
 [package.dependencies]
 MarkupSafe = ">=0.23"
@@ -536,45 +789,168 @@ i18n = ["Babel (>=0.8)"]
 name = "joblib"
 version = "1.0.1"
 description = "Lightweight pipelining with Python functions"
-category = "main"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "joblib-1.0.1-py3-none-any.whl", hash = "sha256:feeb1ec69c4d45129954f1b7034954241eedfd6ba39b5e9e4b6883be3332d5e5"},
+    {file = "joblib-1.0.1.tar.gz", hash = "sha256:9c17567692206d2f3fb9ecf5e991084254fe631665c450b443761c4186a613f7"},
+]
 
 [[package]]
 name = "kiwisolver"
 version = "1.3.1"
 description = "A fast implementation of the Cassowary constraint solver"
-category = "main"
 optional = false
 python-versions = ">=3.6"
-
-[[package]]
-name = "livereload"
-version = "2.6.3"
-description = "Python LiveReload is an awesome tool for web developers"
-category = "dev"
-optional = false
-python-versions = "*"
-
-[package.dependencies]
-six = "*"
-tornado = {version = "*", markers = "python_version > \"2.7\""}
+files = [
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 [package.dependencies]
 cycler = ">=0.10"
@@ -588,17 +964,22 @@ python-dateutil = ">=2.1"
 name = "mccabe"
 version = "0.6.1"
 description = "McCabe checker, plugin for flake8"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+    {file = "mccabe-0.6.1.tar.gz", hash = "sha256:dd8d182285a0fe56bace7f45b5e7d1a6ebcbf524e8f3bd87eb0f125271b8831f"},
+]
 
 [[package]]
 name = "mdanalysis"
 version = "1.0.0"
 description = "An object-oriented toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber."
-category = "main"
 optional = false
 python-versions = "*"
+files = [
+    {file = "MDAnalysis-1.0.0.tar.gz", hash = "sha256:f45a024aca45e390ff1c45ca90beb2180b78881be377e2a1aa9cd6c109bcfa81"},
+]
 
 [package.dependencies]
 biopython = ">=1.71"
@@ -615,16 +996,19 @@ six = ">=1.4.0"
 tqdm = ">=4.43.0"
 
 [package.extras]
-AMBER = ["netCDF4 (>=1.0)"]
+amber = ["netCDF4 (>=1.0)"]
 analysis = ["seaborn", "sklearn"]
 
 [[package]]
 name = "mmtf-python"
 version = "1.1.2"
 description = "A decoding libary for the PDB mmtf format"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 msgpack = ">=0.5.6"
@@ -637,12 +1021,15 @@ test = ["coverage"]
 name = "mock"
 version = "4.0.3"
 description = "Rolling backport of unittest.mock for all Pythons"
-category = "main"
 optional = false
 python-versions = ">=3.6"
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+    {file = "mock-4.0.3.tar.gz", hash = "sha256:7d3fbbde18228f4ff2f1f119a45cdffa458b4c0dee32eb4d2bb2f82554bac7bc"},
+]
 
 [package.extras]
-build = ["twine", "wheel", "blurb"]
+build = ["blurb", "twine", "wheel"]
 docs = ["sphinx"]
 test = ["pytest (<5.4)", "pytest-cov"]
 
@@ -650,47 +1037,112 @@ test = ["pytest (<5.4)", "pytest-cov"]
 name = "msgpack"
 version = "1.0.2"
 description = "MessagePack (de)serializer."
-category = "main"
 optional = false
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 lxml = ["lxml"]
 matplotlib = ["matplotlib"]
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+    {file = "pandas-1.2.3.tar.gz", hash = "sha256:df6f10b85aef7a5bb25259ad651ad1cc1d6bb09000595cab47e718cbac250b1d"},
+]
 
 [package.dependencies]
 numpy = ">=1.16.5"
@@ -743,15 +1243,18 @@ python-dateutil = ">=2.7.3"
 pytz = ">=2017.3"
 
 [package.extras]
-test = ["pytest (>=5.0.1)", "pytest-xdist", "hypothesis (>=3.58)"]
+test = ["hypothesis (>=3.58)", "pytest (>=5.0.1)", "pytest-xdist"]
 
 [[package]]
 name = "parso"
 version = "0.8.1"
 description = "A Python Parser"
-category = "dev"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "parso-0.8.1-py2.py3-none-any.whl", hash = "sha256:15b00182f472319383252c18d5913b69269590616c947747bc50bf4ac768f410"},
+    {file = "parso-0.8.1.tar.gz", hash = "sha256:8519430ad07087d4c997fda3a7918f7cfa27cb58972a8c89c2a0295a1c940e9e"},
+]
 
 [package.extras]
 qa = ["flake8 (==3.8.3)", "mypy (==0.782)"]
@@ -761,33 +1264,45 @@ testing = ["docopt", "pytest (<6.0.0)"]
 name = "pathspec"
 version = "0.8.1"
 description = "Utility library for gitignore style pattern matching of file paths."
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
+files = [
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+    {file = "pathspec-0.8.1.tar.gz", hash = "sha256:86379d6b86d75816baba717e64b1a3a3469deb93bb76d613c9ce79edc5cb68fd"},
+]
 
 [[package]]
 name = "pbr"
 version = "5.5.1"
 description = "Python Build Reasonableness"
-category = "dev"
 optional = false
 python-versions = ">=2.6"
+files = [
+    {file = "pbr-5.5.1-py2.py3-none-any.whl", hash = "sha256:b236cde0ac9a6aedd5e3c34517b423cd4fd97ef723849da6b0d2231142d89c00"},
+    {file = "pbr-5.5.1.tar.gz", hash = "sha256:5fad80b613c402d5b7df7bd84812548b2a61e9977387a80a5fc5c396492b13c9"},
+]
 
 [[package]]
 name = "pep8"
 version = "1.7.1"
 description = "Python style guide checker"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "pep8-1.7.1-py2.py3-none-any.whl", hash = "sha256:b22cfae5db09833bb9bd7c8463b53e1a9c9b39f12e304a8d0bba729c501827ee"},
+    {file = "pep8-1.7.1.tar.gz", hash = "sha256:fe249b52e20498e59e0b5c5256aa52ee99fc295b26ec9eaa85776ffdb9fe6374"},
+]
 
 [[package]]
 name = "pep8-naming"
 version = "0.11.1"
 description = "Check PEP-8 naming conventions, plugin for flake8"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 flake8-polyfill = ">=1.0.2,<2"
@@ -796,9 +1311,12 @@ flake8-polyfill = ">=1.0.2,<2"
 name = "pexpect"
 version = "4.8.0"
 description = "Pexpect allows easy control of interactive console applications."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+    {file = "pexpect-4.8.0.tar.gz", hash = "sha256:fc65a43959d153d0114afe13997d439c22823a27cefceb5ff35c2178c6784c0c"},
+]
 
 [package.dependencies]
 ptyprocess = ">=0.5"
@@ -807,52 +1325,98 @@ ptyprocess = ">=0.5"
 name = "pickleshare"
 version = "0.7.5"
 description = "Tiny 'shelve'-like database with concurrency support"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+    {file = "pickleshare-0.7.5.tar.gz", hash = "sha256:87683d47965c1da65cdacaf31c8441d12b8044cdec9aca500cd78fc2c683afca"},
+]
 
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 name = "pillow"
 version = "8.1.2"
 description = "Python Imaging Library (Fork)"
-category = "main"
 optional = false
 python-versions = ">=3.6"
-
-[[package]]
-name = "pluggy"
-version = "0.13.1"
-description = "plugin and hook calling mechanisms for python"
-category = "dev"
-optional = false
-python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
-
-[package.extras]
-dev = ["pre-commit", "tox"]
-
-[[package]]
-name = "pre-commit"
-version = "2.11.1"
-description = "A framework for managing and maintaining multi-language pre-commit hooks."
-category = "dev"
-optional = false
-python-versions = ">=3.6.1"
-
-[package.dependencies]
-cfgv = ">=2.0.0"
-identify = ">=1.0.0"
-nodeenv = ">=0.11.1"
-pyyaml = ">=5.1"
-toml = "*"
-virtualenv = ">=20.0.8"
-
-[[package]]
-name = "pre-commit-hooks"
-version = "3.4.0"
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+]
+
+[[package]]
+name = "pluggy"
+version = "0.13.1"
+description = "plugin and hook calling mechanisms for python"
+optional = false
+python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
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+    {file = "pluggy-0.13.1.tar.gz", hash = "sha256:15b2acde666561e1298d71b523007ed7364de07029219b604cf808bfa1c765b0"},
+]
+
+[package.extras]
+dev = ["pre-commit", "tox"]
+
+[[package]]
+name = "pre-commit"
+version = "2.11.1"
+description = "A framework for managing and maintaining multi-language pre-commit hooks."
+optional = false
+python-versions = ">=3.6.1"
+files = [
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+    {file = "pre_commit-2.11.1.tar.gz", hash = "sha256:de55c5c72ce80d79106e48beb1b54104d16495ce7f95b0c7b13d4784193a00af"},
+]
+
+[package.dependencies]
+cfgv = ">=2.0.0"
+identify = ">=1.0.0"
+nodeenv = ">=0.11.1"
+pyyaml = ">=5.1"
+toml = "*"
+virtualenv = ">=20.0.8"
+
+[[package]]
+name = "pre-commit-hooks"
+version = "3.4.0"
 description = "Some out-of-the-box hooks for pre-commit."
-category = "dev"
 optional = false
 python-versions = ">=3.6.1"
+files = [
+    {file = "pre_commit_hooks-3.4.0-py2.py3-none-any.whl", hash = "sha256:b1d329fc712f53f56af7c4a0ac08c414a7fcfd634dbd829c3a03f39cfb9c3574"},
+    {file = "pre_commit_hooks-3.4.0.tar.gz", hash = "sha256:57e377b931aceead550e4a7bdbe8065e79e371e80f593b5b6d1129e63a77154f"},
+]
 
 [package.dependencies]
 "ruamel.yaml" = ">=0.15"
@@ -862,9 +1426,12 @@ toml = "*"
 name = "prompt-toolkit"
 version = "3.0.17"
 description = "Library for building powerful interactive command lines in Python"
-category = "dev"
 optional = false
 python-versions = ">=3.6.1"
+files = [
+    {file = "prompt_toolkit-3.0.17-py3-none-any.whl", hash = "sha256:4cea7d09e46723885cb8bc54678175453e5071e9449821dce6f017b1d1fbfc1a"},
+    {file = "prompt_toolkit-3.0.17.tar.gz", hash = "sha256:9397a7162cf45449147ad6042fa37983a081b8a73363a5253dd4072666333137"},
+]
 
 [package.dependencies]
 wcwidth = "*"
@@ -873,33 +1440,45 @@ wcwidth = "*"
 name = "ptyprocess"
 version = "0.7.0"
 description = "Run a subprocess in a pseudo terminal"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "ptyprocess-0.7.0-py2.py3-none-any.whl", hash = "sha256:4b41f3967fce3af57cc7e94b888626c18bf37a083e3651ca8feeb66d492fef35"},
+    {file = "ptyprocess-0.7.0.tar.gz", hash = "sha256:5c5d0a3b48ceee0b48485e0c26037c0acd7d29765ca3fbb5cb3831d347423220"},
+]
 
 [[package]]
 name = "py"
 version = "1.10.0"
 description = "library with cross-python path, ini-parsing, io, code, log facilities"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
+    {file = "py-1.10.0-py2.py3-none-any.whl", hash = "sha256:3b80836aa6d1feeaa108e046da6423ab8f6ceda6468545ae8d02d9d58d18818a"},
+    {file = "py-1.10.0.tar.gz", hash = "sha256:21b81bda15b66ef5e1a777a21c4dcd9c20ad3efd0b3f817e7a809035269e1bd3"},
+]
 
 [[package]]
 name = "pycodestyle"
 version = "2.7.0"
 description = "Python style guide checker"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
+    {file = "pycodestyle-2.7.0-py2.py3-none-any.whl", hash = "sha256:514f76d918fcc0b55c6680472f0a37970994e07bbb80725808c17089be302068"},
+    {file = "pycodestyle-2.7.0.tar.gz", hash = "sha256:c389c1d06bf7904078ca03399a4816f974a1d590090fecea0c63ec26ebaf1cef"},
+]
 
 [[package]]
 name = "pydocstyle"
 version = "5.1.1"
 description = "Python docstring style checker"
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
+    {file = "pydocstyle-5.1.1-py3-none-any.whl", hash = "sha256:aca749e190a01726a4fb472dd4ef23b5c9da7b9205c0a7857c06533de13fd678"},
+    {file = "pydocstyle-5.1.1.tar.gz", hash = "sha256:19b86fa8617ed916776a11cd8bc0197e5b9856d5433b777f51a3defe13075325"},
+]
 
 [package.dependencies]
 snowballstemmer = "*"
@@ -908,33 +1487,45 @@ snowballstemmer = "*"
 name = "pyflakes"
 version = "2.3.0"
 description = "passive checker of Python programs"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
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+]
 
 [[package]]
 name = "pygments"
 version = "2.8.1"
 description = "Pygments is a syntax highlighting package written in Python."
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
+    {file = "Pygments-2.8.1-py3-none-any.whl", hash = "sha256:534ef71d539ae97d4c3a4cf7d6f110f214b0e687e92f9cb9d2a3b0d3101289c8"},
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+]
 
 [[package]]
 name = "pyparsing"
 version = "2.4.7"
 description = "Python parsing module"
-category = "main"
 optional = false
 python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*"
+files = [
+    {file = "pyparsing-2.4.7-py2.py3-none-any.whl", hash = "sha256:ef9d7589ef3c200abe66653d3f1ab1033c3c419ae9b9bdb1240a85b024efc88b"},
+    {file = "pyparsing-2.4.7.tar.gz", hash = "sha256:c203ec8783bf771a155b207279b9bccb8dea02d8f0c9e5f8ead507bc3246ecc1"},
+]
 
 [[package]]
 name = "pytest"
 version = "6.2.2"
 description = "pytest: simple powerful testing with Python"
-category = "dev"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "pytest-6.2.2-py3-none-any.whl", hash = "sha256:b574b57423e818210672e07ca1fa90aaf194a4f63f3ab909a2c67ebb22913839"},
+    {file = "pytest-6.2.2.tar.gz", hash = "sha256:9d1edf9e7d0b84d72ea3dbcdfd22b35fb543a5e8f2a60092dd578936bf63d7f9"},
+]
 
 [package.dependencies]
 atomicwrites = {version = ">=1.0", markers = "sys_platform == \"win32\""}
@@ -953,9 +1544,11 @@ testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "requests", "xm
 name = "pytest-cache"
 version = "1.0"
 description = "pytest plugin with mechanisms for caching across test runs"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "pytest-cache-1.0.tar.gz", hash = "sha256:be7468edd4d3d83f1e844959fd6e3fd28e77a481440a7118d430130ea31b07a9"},
+]
 
 [package.dependencies]
 execnet = ">=1.1.dev1"
@@ -965,9 +1558,12 @@ pytest = ">=2.2"
 name = "pytest-click"
 version = "1.0.2"
 description = "Py.test plugin for Click"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "pytest_click-1.0.2-py3-none-any.whl", hash = "sha256:ac298e15a31d8892d9d063c3be82bb9877aaa11a4944e05e541ecc753258e474"},
+    {file = "pytest_click-1.0.2.tar.gz", hash = "sha256:b40b8435adde7a0d931352036a3882b13cd424fce2ffd7be6c87665050259be5"},
+]
 
 [package.dependencies]
 click = ">=6.0"
@@ -977,9 +1573,11 @@ pytest = ">=5.0"
 name = "pytest-console-scripts"
 version = "1.1.0"
 description = "Pytest plugin for testing console scripts"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "pytest-console-scripts-1.1.0.tar.gz", hash = "sha256:c1344853e80d8096403e36b270254a094071d0c4f1533e94a91d7386f0f1ccfd"},
+]
 
 [package.dependencies]
 mock = ">=2.0.0"
@@ -989,24 +1587,30 @@ pytest = ">=4.0.0"
 name = "pytest-cov"
 version = "2.11.1"
 description = "Pytest plugin for measuring coverage."
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
+files = [
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+    {file = "pytest_cov-2.11.1-py2.py3-none-any.whl", hash = "sha256:bdb9fdb0b85a7cc825269a4c56b48ccaa5c7e365054b6038772c32ddcdc969da"},
+]
 
 [package.dependencies]
 coverage = ">=5.2.1"
 pytest = ">=4.6"
 
 [package.extras]
-testing = ["fields", "hunter", "process-tests (==2.0.2)", "six", "pytest-xdist", "virtualenv"]
+testing = ["fields", "hunter", "process-tests (==2.0.2)", "pytest-xdist", "six", "virtualenv"]
 
 [[package]]
 name = "pytest-flake8"
 version = "1.0.7"
 description = "pytest plugin to check FLAKE8 requirements"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 flake8 = ">=3.5"
@@ -1016,23 +1620,28 @@ pytest = ">=3.5"
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 version = "3.5.1"
 description = "Thin-wrapper around the mock package for easier use with pytest"
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
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+    {file = "pytest_mock-3.5.1-py3-none-any.whl", hash = "sha256:379b391cfad22422ea2e252bdfc008edd08509029bcde3c25b2c0bd741e0424e"},
+]
 
 [package.dependencies]
 pytest = ">=5.0"
 
 [package.extras]
-dev = ["pre-commit", "tox", "pytest-asyncio"]
+dev = ["pre-commit", "pytest-asyncio", "tox"]
 
 [[package]]
 name = "pytest-pep8"
 version = "1.0.6"
 description = "pytest plugin to check PEP8 requirements"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 pep8 = ">=1.3"
@@ -1043,9 +1652,12 @@ pytest-cache = "*"
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 version = "3.5.0"
 description = "Pytest plugin to randomly order tests and control random.seed."
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
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+    {file = "pytest_randomly-3.5.0-py3-none-any.whl", hash = "sha256:9db10d160237f3f8ee60cef72e4cb9ea88d2893c9dd5c8aa334b060cdeb67c3a"},
+]
 
 [package.dependencies]
 pytest = "*"
@@ -1054,9 +1666,12 @@ pytest = "*"
 name = "python-dateutil"
 version = "2.8.1"
 description = "Extensions to the standard Python datetime module"
-category = "main"
 optional = false
 python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,>=2.7"
+files = [
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+    {file = "python_dateutil-2.8.1-py2.py3-none-any.whl", hash = "sha256:75bb3f31ea686f1197762692a9ee6a7550b59fc6ca3a1f4b5d7e32fb98e2da2a"},
+]
 
 [package.dependencies]
 six = ">=1.5"
@@ -1065,9 +1680,18 @@ six = ">=1.5"
 name = "pytraj"
 version = "2.0.5"
 description = "Python API for cpptraj: a data analysis package for biomolecular simulation"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 numpy = "*"
@@ -1076,33 +1700,111 @@ numpy = "*"
 name = "pytz"
 version = "2021.1"
 description = "World timezone definitions, modern and historical"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
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+]
 
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-category = "dev"
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 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*"
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 name = "reorder-python-imports"
 version = "2.4.0"
 description = "Tool for reordering python imports"
-category = "dev"
 optional = false
 python-versions = ">=3.6.1"
+files = [
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 [package.dependencies]
 "aspy.refactor-imports" = ">=2.1.0"
@@ -1111,9 +1813,12 @@ python-versions = ">=3.6.1"
 name = "requests"
 version = "2.25.1"
 description = "Python HTTP for Humans."
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*"
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 [package.dependencies]
 certifi = ">=2017.4.17"
@@ -1122,16 +1827,18 @@ idna = ">=2.5,<3"
 urllib3 = ">=1.21.1,<1.27"
 
 [package.extras]
-security = ["pyOpenSSL (>=0.14)", "cryptography (>=1.3.4)"]
+security = ["cryptography (>=1.3.4)", "pyOpenSSL (>=0.14)"]
 socks = ["PySocks (>=1.5.6,!=1.5.7)", "win-inet-pton"]
 
 [[package]]
 name = "restructuredtext-lint"
 version = "1.3.2"
 description = "reStructuredText linter"
-category = "dev"
 optional = false
 python-versions = "*"
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 [package.dependencies]
 docutils = ">=0.11,<1.0"
@@ -1140,9 +1847,12 @@ docutils = ">=0.11,<1.0"
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 description = "ruamel.yaml is a YAML parser/emitter that supports roundtrip preservation of comments, seq/map flow style, and map key order"
-category = "dev"
 optional = false
 python-versions = "*"
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 [package.dependencies]
 "ruamel.yaml.clib" = {version = ">=0.1.2", markers = "platform_python_implementation == \"CPython\" and python_version < \"3.10\""}
@@ -1155,86 +1865,204 @@ jinja2 = ["ruamel.yaml.jinja2 (>=0.2)"]
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 version = "0.2.2"
 description = "C version of reader, parser and emitter for ruamel.yaml derived from libyaml"
-category = "dev"
 optional = false
 python-versions = "*"
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 name = "safety"
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 description = "Checks installed dependencies for known vulnerabilities."
-category = "dev"
 optional = false
 python-versions = ">=3.5"
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 [package.dependencies]
 Click = ">=6.0"
 dparse = ">=0.5.1"
 packaging = "*"
 requests = "*"
+setuptools = "*"
 
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 version = "0.24.1"
 description = "A set of python modules for machine learning and data mining"
-category = "main"
 optional = false
 python-versions = ">=3.6"
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 numpy = ">=1.13.3"
 scipy = ">=0.19.1"
 threadpoolctl = ">=2.0.0"
 
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 version = "1.6.1"
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 optional = false
 python-versions = ">=3.7"
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+]
 
 [package.dependencies]
 numpy = ">=1.16.5"
 
+[[package]]
+name = "setuptools"
+version = "68.0.0"
+description = "Easily download, build, install, upgrade, and uninstall Python packages"
+optional = false
+python-versions = ">=3.7"
+files = [
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+
+[package.extras]
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+testing = ["build[virtualenv]", "filelock (>=3.4.0)", "flake8-2020", "ini2toml[lite] (>=0.9)", "jaraco.envs (>=2.2)", "jaraco.path (>=3.2.0)", "pip (>=19.1)", "pip-run (>=8.8)", "pytest (>=6)", "pytest-black (>=0.3.7)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=1.3)", "pytest-mypy (>=0.9.1)", "pytest-perf", "pytest-ruff", "pytest-timeout", "pytest-xdist", "tomli-w (>=1.0.0)", "virtualenv (>=13.0.0)", "wheel"]
+testing-integration = ["build[virtualenv]", "filelock (>=3.4.0)", "jaraco.envs (>=2.2)", "jaraco.path (>=3.2.0)", "pytest", "pytest-enabler", "pytest-xdist", "tomli", "virtualenv (>=13.0.0)", "wheel"]
+
 [[package]]
 name = "six"
 version = "1.15.0"
 description = "Python 2 and 3 compatibility utilities"
-category = "main"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*"
+files = [
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+    {file = "six-1.15.0.tar.gz", hash = "sha256:30639c035cdb23534cd4aa2dd52c3bf48f06e5f4a941509c8bafd8ce11080259"},
+]
 
 [[package]]
 name = "smmap"
 version = "3.0.5"
 description = "A pure Python implementation of a sliding window memory map manager"
-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
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+]
 
 [[package]]
 name = "snowballstemmer"
 version = "2.1.0"
 description = "This package provides 29 stemmers for 28 languages generated from Snowball algorithms."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "snowballstemmer-2.1.0-py2.py3-none-any.whl", hash = "sha256:b51b447bea85f9968c13b650126a888aabd4cb4463fca868ec596826325dedc2"},
+    {file = "snowballstemmer-2.1.0.tar.gz", hash = "sha256:e997baa4f2e9139951b6f4c631bad912dfd3c792467e2f03d7239464af90e914"},
+]
 
 [[package]]
 name = "sphinx"
 version = "3.5.2"
 description = "Python documentation generator"
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
+    {file = "Sphinx-3.5.2-py3-none-any.whl", hash = "sha256:ef64a814576f46ec7de06adf11b433a0d6049be007fefe7fd0d183d28b581fac"},
+    {file = "Sphinx-3.5.2.tar.gz", hash = "sha256:672cfcc24b6b69235c97c750cb190a44ecd72696b4452acaf75c2d9cc78ca5ff"},
+]
 
 [package.dependencies]
 alabaster = ">=0.7,<0.8"
@@ -1246,6 +2074,7 @@ Jinja2 = ">=2.3"
 packaging = "*"
 Pygments = ">=2.0"
 requests = ">=2.5.0"
+setuptools = "*"
 snowballstemmer = ">=1.1"
 sphinxcontrib-applehelp = "*"
 sphinxcontrib-devhelp = "*"
@@ -1256,16 +2085,19 @@ sphinxcontrib-serializinghtml = "*"
 
 [package.extras]
 docs = ["sphinxcontrib-websupport"]
-lint = ["flake8 (>=3.5.0)", "isort", "mypy (>=0.800)", "docutils-stubs"]
-test = ["pytest", "pytest-cov", "html5lib", "cython", "typed-ast"]
+lint = ["docutils-stubs", "flake8 (>=3.5.0)", "isort", "mypy (>=0.800)"]
+test = ["cython", "html5lib", "pytest", "pytest-cov", "typed-ast"]
 
 [[package]]
 name = "sphinx-autobuild"
 version = "2020.9.1"
 description = "Rebuild Sphinx documentation on changes, with live-reload in the browser."
-category = "dev"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "sphinx-autobuild-2020.9.1.tar.gz", hash = "sha256:4b184a7db893f2100bbd831991ae54ca89167a2b9ce68faea71eaa9e37716aed"},
+    {file = "sphinx_autobuild-2020.9.1-py3-none-any.whl", hash = "sha256:df5c72cb8b8fc9b31279c4619780c4e95029be6de569ff60a8bb2e99d20f63dd"},
+]
 
 [package.dependencies]
 livereload = "*"
@@ -1278,9 +2110,12 @@ test = ["pytest", "pytest-cov"]
 name = "sphinx-click"
 version = "2.6.0"
 description = "Sphinx extension that automatically documents click applications"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "sphinx-click-2.6.0.tar.gz", hash = "sha256:6d4a5c5c90644f9100dd0b53dc64ba29164337b13360fcc9f28385561026f1b2"},
+    {file = "sphinx_click-2.6.0-py2.py3-none-any.whl", hash = "sha256:eac13400cd026f216084e7ffddb8fddde5638e411dddad71250da1e92675c4fe"},
+]
 
 [package.dependencies]
 click = ">=6.0,<8.0"
@@ -1291,94 +2126,118 @@ sphinx = ">=1.5,<4.0"
 name = "sphinx-rtd-theme"
 version = "0.5.1"
 description = "Read the Docs theme for Sphinx"
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
+    {file = "sphinx_rtd_theme-0.5.1-py2.py3-none-any.whl", hash = "sha256:fa6bebd5ab9a73da8e102509a86f3fcc36dec04a0b52ea80e5a033b2aba00113"},
+    {file = "sphinx_rtd_theme-0.5.1.tar.gz", hash = "sha256:eda689eda0c7301a80cf122dad28b1861e5605cbf455558f3775e1e8200e83a5"},
+]
 
 [package.dependencies]
 sphinx = "*"
 
 [package.extras]
-dev = ["transifex-client", "sphinxcontrib-httpdomain", "bump2version"]
+dev = ["bump2version", "sphinxcontrib-httpdomain", "transifex-client"]
 
 [[package]]
 name = "sphinxcontrib-applehelp"
 version = "1.0.2"
 description = "sphinxcontrib-applehelp is a sphinx extension which outputs Apple help books"
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
+    {file = "sphinxcontrib-applehelp-1.0.2.tar.gz", hash = "sha256:a072735ec80e7675e3f432fcae8610ecf509c5f1869d17e2eecff44389cdbc58"},
+    {file = "sphinxcontrib_applehelp-1.0.2-py2.py3-none-any.whl", hash = "sha256:806111e5e962be97c29ec4c1e7fe277bfd19e9652fb1a4392105b43e01af885a"},
+]
 
 [package.extras]
-lint = ["flake8", "mypy", "docutils-stubs"]
+lint = ["docutils-stubs", "flake8", "mypy"]
 test = ["pytest"]
 
 [[package]]
 name = "sphinxcontrib-devhelp"
 version = "1.0.2"
 description = "sphinxcontrib-devhelp is a sphinx extension which outputs Devhelp document."
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
+    {file = "sphinxcontrib-devhelp-1.0.2.tar.gz", hash = "sha256:ff7f1afa7b9642e7060379360a67e9c41e8f3121f2ce9164266f61b9f4b338e4"},
+    {file = "sphinxcontrib_devhelp-1.0.2-py2.py3-none-any.whl", hash = "sha256:8165223f9a335cc1af7ffe1ed31d2871f325254c0423bc0c4c7cd1c1e4734a2e"},
+]
 
 [package.extras]
-lint = ["flake8", "mypy", "docutils-stubs"]
+lint = ["docutils-stubs", "flake8", "mypy"]
 test = ["pytest"]
 
 [[package]]
 name = "sphinxcontrib-htmlhelp"
 version = "1.0.3"
 description = "sphinxcontrib-htmlhelp is a sphinx extension which renders HTML help files"
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
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+]
 
 [package.extras]
-lint = ["flake8", "mypy", "docutils-stubs"]
-test = ["pytest", "html5lib"]
+lint = ["docutils-stubs", "flake8", "mypy"]
+test = ["html5lib", "pytest"]
 
 [[package]]
 name = "sphinxcontrib-jsmath"
 version = "1.0.1"
 description = "A sphinx extension which renders display math in HTML via JavaScript"
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
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+    {file = "sphinxcontrib_jsmath-1.0.1-py2.py3-none-any.whl", hash = "sha256:2ec2eaebfb78f3f2078e73666b1415417a116cc848b72e5172e596c871103178"},
+]
 
 [package.extras]
-test = ["pytest", "flake8", "mypy"]
+test = ["flake8", "mypy", "pytest"]
 
 [[package]]
 name = "sphinxcontrib-qthelp"
 version = "1.0.3"
 description = "sphinxcontrib-qthelp is a sphinx extension which outputs QtHelp document."
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
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+    {file = "sphinxcontrib_qthelp-1.0.3-py2.py3-none-any.whl", hash = "sha256:bd9fc24bcb748a8d51fd4ecaade681350aa63009a347a8c14e637895444dfab6"},
+]
 
 [package.extras]
-lint = ["flake8", "mypy", "docutils-stubs"]
+lint = ["docutils-stubs", "flake8", "mypy"]
 test = ["pytest"]
 
 [[package]]
 name = "sphinxcontrib-serializinghtml"
 version = "1.1.4"
 description = "sphinxcontrib-serializinghtml is a sphinx extension which outputs \"serialized\" HTML files (json and pickle)."
-category = "dev"
 optional = false
 python-versions = ">=3.5"
+files = [
+    {file = "sphinxcontrib-serializinghtml-1.1.4.tar.gz", hash = "sha256:eaa0eccc86e982a9b939b2b82d12cc5d013385ba5eadcc7e4fed23f4405f77bc"},
+    {file = "sphinxcontrib_serializinghtml-1.1.4-py2.py3-none-any.whl", hash = "sha256:f242a81d423f59617a8e5cf16f5d4d74e28ee9a66f9e5b637a18082991db5a9a"},
+]
 
 [package.extras]
-lint = ["flake8", "mypy", "docutils-stubs"]
+lint = ["docutils-stubs", "flake8", "mypy"]
 test = ["pytest"]
 
 [[package]]
 name = "stevedore"
 version = "3.3.0"
 description = "Manage dynamic plugins for Python applications"
-category = "dev"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "stevedore-3.3.0-py3-none-any.whl", hash = "sha256:50d7b78fbaf0d04cd62411188fa7eedcb03eb7f4c4b37005615ceebe582aa82a"},
+    {file = "stevedore-3.3.0.tar.gz", hash = "sha256:3a5bbd0652bf552748871eaa73a4a8dc2899786bc497a2aa1fcb4dcdb0debeee"},
+]
 
 [package.dependencies]
 pbr = ">=2.0.0,<2.1.0 || >2.1.0"
@@ -1387,33 +2246,95 @@ pbr = ">=2.0.0,<2.1.0 || >2.1.0"
 name = "threadpoolctl"
 version = "2.1.0"
 description = "threadpoolctl"
-category = "main"
 optional = false
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 version = "19.2.0"
 description = "Building newsfiles for your project."
-category = "dev"
 optional = false
 python-versions = "*"
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 description = "Fast, Extensible Progress Meter"
-category = "main"
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 python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7"
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 description = "Traitlets Python configuration system"
-category = "dev"
 optional = false
 python-versions = ">=3.7"
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 [package.dependencies]
 ipython-genutils = "*"
@@ -1452,50 +2379,93 @@ test = ["pytest"]
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 version = "1.4.2"
 description = "a fork of Python 2 and 3 ast modules with type comment support"
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 optional = false
 python-versions = "*"
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 description = "Run-time type checker for Python"
-category = "dev"
 optional = false
 python-versions = ">=3.5.3"
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-category = "dev"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4"
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diff --git a/pyproject.toml b/pyproject.toml
index a7998a1..71361d4 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -39,7 +39,7 @@ pytest-pep8 = "^1.0.6"
 pytest-randomly = "^3.5.0"
 coverage = {extras = ["toml"], version = "^5.3"}
 safety = "^1.9.0"
-mypy = "^0.790"
+mypy = "^1.4"
 typeguard = "^2.9.1"
 xdoctest = {extras = ["colors"], version = "^0.15.0"}
 sphinx = "^3.3.1"