diff --git a/.github/workflows/pytest.yaml b/.github/workflows/pytest.yaml
index 3111eee9..bc45eb79 100644
--- a/.github/workflows/pytest.yaml
+++ b/.github/workflows/pytest.yaml
@@ -28,7 +28,7 @@ jobs:
 
     - name: Unit Tests
       run: |
-        poetry run coverage run -m pytest tests
+        poetry run coverage run -m pytest -k "not slow"
         poetry run coverage report
 
     - name: Coverage Report
diff --git a/apax/utils/convert.py b/apax/utils/convert.py
index 046e7689..3c3bd6a3 100644
--- a/apax/utils/convert.py
+++ b/apax/utils/convert.py
@@ -109,7 +109,6 @@ def atoms_to_arrays(
 
         inputs["ragged"]["numbers"].append(atoms.numbers)
         inputs["fixed"]["n_atoms"].append(len(atoms))
-
         for key, val in atoms.calc.results.items():
             if key == "forces":
                 labels["ragged"][key].append(
diff --git a/poetry.lock b/poetry.lock
index 4e3c6ea2..9c0ea65b 100644
--- a/poetry.lock
+++ b/poetry.lock
@@ -1,34 +1,48 @@
+# This file is automatically @generated by Poetry 1.6.1 and should not be changed by hand.
+
 [[package]]
 name = "absl-py"
 version = "1.4.0"
 description = "Abseil Python Common Libraries, see https://github.com/abseil/abseil-py."
-category = "main"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "absl-py-1.4.0.tar.gz", hash = "sha256:d2c244d01048ba476e7c080bd2c6df5e141d211de80223460d5b3b8a2a58433d"},
+    {file = "absl_py-1.4.0-py3-none-any.whl", hash = "sha256:0d3fe606adfa4f7db64792dd4c7aee4ee0c38ab75dfd353b7a83ed3e957fcb47"},
+]
 
 [[package]]
 name = "alabaster"
 version = "0.7.13"
 description = "A configurable sidebar-enabled Sphinx theme"
-category = "dev"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "alabaster-0.7.13-py3-none-any.whl", hash = "sha256:1ee19aca801bbabb5ba3f5f258e4422dfa86f82f3e9cefb0859b283cdd7f62a3"},
+    {file = "alabaster-0.7.13.tar.gz", hash = "sha256:a27a4a084d5e690e16e01e03ad2b2e552c61a65469419b907243193de1a84ae2"},
+]
 
 [[package]]
 name = "annotated-types"
 version = "0.5.0"
 description = "Reusable constraint types to use with typing.Annotated"
-category = "main"
 optional = false
 python-versions = ">=3.7"
+files = [
+    {file = "annotated_types-0.5.0-py3-none-any.whl", hash = "sha256:58da39888f92c276ad970249761ebea80ba544b77acddaa1a4d6cf78287d45fd"},
+    {file = "annotated_types-0.5.0.tar.gz", hash = "sha256:47cdc3490d9ac1506ce92c7aaa76c579dc3509ff11e098fc867e5130ab7be802"},
+]
 
 [[package]]
 name = "array-record"
 version = "0.4.1"
 description = "A file format that achieves a new frontier of IO efficiency"
-category = "main"
 optional = false
 python-versions = ">=3.9"
+files = [
+    {file = "array_record-0.4.1-py310-none-any.whl", hash = "sha256:6a0c8ed6fdfaaf2cecd3d5c6b9c13e116ad3299649611c8fd184d64557fbaba8"},
+    {file = "array_record-0.4.1-py39-none-any.whl", hash = "sha256:a74e9c0075860777b79e4b3ac278f67add270acf78520d3b9cf8c325aef42951"},
+]
 
 [package.dependencies]
 absl-py = "*"
@@ -38,9 +52,12 @@ etils = {version = "*", extras = ["epath"]}
 name = "ase"
 version = "3.22.1"
 description = "Atomic Simulation Environment"
-category = "main"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "ase-3.22.1-py3-none-any.whl", hash = "sha256:66cc481e3d82bea8931d5fe677119932ea0bd1bc08b901fd84f36b37fa681c9e"},
+    {file = "ase-3.22.1.tar.gz", hash = "sha256:004df6b0ea04b1114c790fadfe45d4125eb0e53125c66a93425af853d82ab432"},
+]
 
 [package.dependencies]
 matplotlib = ">=3.1.0"
@@ -55,9 +72,12 @@ test = ["pytest (>=5.0.0)", "pytest-mock (>=3.3.0)", "pytest-xdist (>=1.30.0)"]
 name = "astunparse"
 version = "1.6.3"
 description = "An AST unparser for Python"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
+    {file = "astunparse-1.6.3-py2.py3-none-any.whl", hash = "sha256:c2652417f2c8b5bb325c885ae329bdf3f86424075c4fd1a128674bc6fba4b8e8"},
+    {file = "astunparse-1.6.3.tar.gz", hash = "sha256:5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872"},
+]
 
 [package.dependencies]
 six = ">=1.6.1,<2.0"
@@ -67,9 +87,12 @@ wheel = ">=0.23.0,<1.0"
 name = "attrs"
 version = "23.1.0"
 description = "Classes Without Boilerplate"
-category = "main"
 optional = false
 python-versions = ">=3.7"
+files = [
+    {file = "attrs-23.1.0-py3-none-any.whl", hash = "sha256:1f28b4522cdc2fb4256ac1a020c78acf9cba2c6b461ccd2c126f3aa8e8335d04"},
+    {file = "attrs-23.1.0.tar.gz", hash = "sha256:6279836d581513a26f1bf235f9acd333bc9115683f14f7e8fae46c98fc50e015"},
+]
 
 [package.extras]
 cov = ["attrs[tests]", "coverage[toml] (>=5.3)"]
@@ -82,17 +105,33 @@ tests-no-zope = ["cloudpickle", "hypothesis", "mypy (>=1.1.1)", "pympler", "pyte
 name = "babel"
 version = "2.12.1"
 description = "Internationalization utilities"
-category = "dev"
 optional = false
 python-versions = ">=3.7"
+files = [
+    {file = "Babel-2.12.1-py3-none-any.whl", hash = "sha256:b4246fb7677d3b98f501a39d43396d3cafdc8eadb045f4a31be01863f655c610"},
+    {file = "Babel-2.12.1.tar.gz", hash = "sha256:cc2d99999cd01d44420ae725a21c9e3711b3aadc7976d6147f622d8581963455"},
+]
 
 [[package]]
 name = "black"
 version = "22.12.0"
 description = "The uncompromising code formatter."
-category = "dev"
 optional = false
 python-versions = ">=3.7"
+files = [
+    {file = "black-22.12.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9eedd20838bd5d75b80c9f5487dbcb06836a43833a37846cf1d8c1cc01cef59d"},
+    {file = "black-22.12.0-cp310-cp310-win_amd64.whl", hash = "sha256:159a46a4947f73387b4d83e87ea006dbb2337eab6c879620a3ba52699b1f4351"},
+    {file = "black-22.12.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:d30b212bffeb1e252b31dd269dfae69dd17e06d92b87ad26e23890f3efea366f"},
+    {file = "black-22.12.0-cp311-cp311-win_amd64.whl", hash = "sha256:7412e75863aa5c5411886804678b7d083c7c28421210180d67dfd8cf1221e1f4"},
+    {file = "black-22.12.0-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:c116eed0efb9ff870ded8b62fe9f28dd61ef6e9ddd28d83d7d264a38417dcee2"},
+    {file = "black-22.12.0-cp37-cp37m-win_amd64.whl", hash = "sha256:1f58cbe16dfe8c12b7434e50ff889fa479072096d79f0a7f25e4ab8e94cd8350"},
+    {file = "black-22.12.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:77d86c9f3db9b1bf6761244bc0b3572a546f5fe37917a044e02f3166d5aafa7d"},
+    {file = "black-22.12.0-cp38-cp38-win_amd64.whl", hash = "sha256:82d9fe8fee3401e02e79767016b4907820a7dc28d70d137eb397b92ef3cc5bfc"},
+    {file = "black-22.12.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:101c69b23df9b44247bd88e1d7e90154336ac4992502d4197bdac35dd7ee3320"},
+    {file = "black-22.12.0-cp39-cp39-win_amd64.whl", hash = "sha256:559c7a1ba9a006226f09e4916060982fd27334ae1998e7a38b3f33a37f7a2148"},
+    {file = "black-22.12.0-py3-none-any.whl", hash = "sha256:436cc9167dd28040ad90d3b404aec22cedf24a6e4d7de221bec2730ec0c97bcf"},
+    {file = "black-22.12.0.tar.gz", hash = "sha256:229351e5a18ca30f447bf724d007f890f97e13af070bb6ad4c0a441cd7596a2f"},
+]
 
 [package.dependencies]
 click = ">=8.0.0"
@@ -111,49 +150,144 @@ uvloop = ["uvloop (>=0.15.2)"]
 name = "cached-property"
 version = "1.5.2"
 description = "A decorator for caching properties in classes."
-category = "main"
 optional = false
 python-versions = "*"
+files = [
+    {file = "cached-property-1.5.2.tar.gz", hash = "sha256:9fa5755838eecbb2d234c3aa390bd80fbd3ac6b6869109bfc1b499f7bd89a130"},
+    {file = "cached_property-1.5.2-py2.py3-none-any.whl", hash = "sha256:df4f613cf7ad9a588cc381aaf4a512d26265ecebd5eb9e1ba12f1319eb85a6a0"},
+]
 
 [[package]]
 name = "cachetools"
 version = "5.3.1"
 description = "Extensible memoizing collections and decorators"
-category = "main"
 optional = false
 python-versions = ">=3.7"
+files = [
+    {file = "cachetools-5.3.1-py3-none-any.whl", hash = "sha256:95ef631eeaea14ba2e36f06437f36463aac3a096799e876ee55e5cdccb102590"},
+    {file = "cachetools-5.3.1.tar.gz", hash = "sha256:dce83f2d9b4e1f732a8cd44af8e8fab2dbe46201467fc98b3ef8f269092bf62b"},
+]
 
 [[package]]
 name = "certifi"
 version = "2023.7.22"
 description = "Python package for providing Mozilla's CA Bundle."
-category = "main"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "certifi-2023.7.22-py3-none-any.whl", hash = "sha256:92d6037539857d8206b8f6ae472e8b77db8058fec5937a1ef3f54304089edbb9"},
+    {file = "certifi-2023.7.22.tar.gz", hash = "sha256:539cc1d13202e33ca466e88b2807e29f4c13049d6d87031a3c110744495cb082"},
+]
 
 [[package]]
 name = "cfgv"
 version = "3.4.0"
 description = "Validate configuration and produce human readable error messages."
-category = "dev"
 optional = false
 python-versions = ">=3.8"
+files = [
+    {file = "cfgv-3.4.0-py2.py3-none-any.whl", hash = "sha256:b7265b1f29fd3316bfcd2b330d63d024f2bfd8bcb8b0272f8e19a504856c48f9"},
+    {file = "cfgv-3.4.0.tar.gz", hash = "sha256:e52591d4c5f5dead8e0f673fb16db7949d2cfb3f7da4582893288f0ded8fe560"},
+]
 
 [[package]]
 name = "charset-normalizer"
 version = "3.2.0"
 description = "The Real First Universal Charset Detector. Open, modern and actively maintained alternative to Chardet."
-category = "main"
 optional = false
 python-versions = ">=3.7.0"
+files = [
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 name = "chemfiles"
 version = "0.10.4"
 description = "Read and write computational chemistry files"
-category = "main"
 optional = false
 python-versions = "*"
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 [package.dependencies]
 numpy = "*"
@@ -162,9 +296,12 @@ numpy = "*"
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 version = "0.1.7"
 description = "Chex: Testing made fun, in JAX!"
-category = "main"
 optional = false
 python-versions = ">=3.8"
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+]
 
 [package.dependencies]
 absl-py = ">=0.9.0"
@@ -179,9 +316,12 @@ typing-extensions = {version = ">=4.2.0", markers = "python_version < \"3.11\""}
 name = "click"
 version = "8.1.7"
 description = "Composable command line interface toolkit"
-category = "main"
 optional = false
 python-versions = ">=3.7"
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 [package.dependencies]
 colorama = {version = "*", markers = "platform_system == \"Windows\""}
@@ -190,9 +330,12 @@ colorama = {version = "*", markers = "platform_system == \"Windows\""}
 name = "clu"
 version = "0.0.7"
 description = "Set of libraries for ML training loops in JAX."
-category = "main"
 optional = false
 python-versions = "*"
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 [package.dependencies]
 absl-py = "*"
@@ -215,17 +358,23 @@ test = ["dm-sonnet", "pytest", "torch (>=1.2.0)"]
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 python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*,!=3.6.*,>=2.7"
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 version = "0.9.1"
 description = "Python parser for the CommonMark Markdown spec"
-category = "main"
 optional = false
 python-versions = "*"
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 [package.extras]
 test = ["flake8 (==3.7.8)", "hypothesis (==3.55.3)"]
@@ -234,17 +383,60 @@ test = ["flake8 (==3.7.8)", "hypothesis (==3.55.3)"]
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 version = "21.6.0"
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 python-versions = ">=3.8"
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 [package.dependencies]
 numpy = ">=1.16"
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 name = "coverage"
 version = "6.5.0"
 description = "Code coverage measurement for Python"
-category = "dev"
 optional = false
 python-versions = ">=3.7"
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+]
 
 [package.dependencies]
 tomli = {version = "*", optional = true, markers = "python_full_version <= \"3.11.0a6\" and extra == \"toml\""}
@@ -274,33 +517,45 @@ toml = ["tomli"]
 name = "cycler"
 version = "0.11.0"
 description = "Composable style cycles"
-category = "main"
 optional = false
 python-versions = ">=3.6"
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+]
 
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 version = "0.6"
 description = "A backport of the dataclasses module for Python 3.6"
-category = "main"
 optional = false
 python-versions = "*"
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 name = "distlib"
 version = "0.3.7"
 description = "Distribution utilities"
-category = "dev"
 optional = false
 python-versions = "*"
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 [[package]]
 name = "dm-haiku"
 version = "0.0.10"
 description = "Haiku is a library for building neural networks in JAX."
-category = "main"
 optional = false
 python-versions = "*"
+files = [
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 [package.dependencies]
 absl-py = ">=0.7.1"
@@ -315,25 +570,71 @@ jax = ["jax (>=0.4.13)", "jaxlib (>=0.4.13)"]
 name = "dm-tree"
 version = "0.1.8"
 description = "Tree is a library for working with nested data structures."
-category = "main"
 optional = false
 python-versions = "*"
-
-[[package]]
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+]
+
+[[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.*"
+files = [
+    {file = "docutils-0.18.1-py2.py3-none-any.whl", hash = "sha256:23010f129180089fbcd3bc08cfefccb3b890b0050e1ca00c867036e9d161b98c"},
+    {file = "docutils-0.18.1.tar.gz", hash = "sha256:679987caf361a7539d76e584cbeddc311e3aee937877c87346f31debc63e9d06"},
+]
 
 [[package]]
 name = "e3nn-jax"
 version = "0.19.3"
 description = "Equivariant convolutional neural networks for the group E(3) of 3 dimensional rotations, translations, and mirrors."
-category = "main"
 optional = false
 python-versions = ">=3.7"
+files = [
+    {file = "e3nn_jax-0.19.3-py3-none-any.whl", hash = "sha256:c4fcf8e3df8db3d33cad4b6e9bbf993dfb71f212cd0f8fbaafe4320faea4ee9f"},
+    {file = "e3nn_jax-0.19.3.tar.gz", hash = "sha256:2f1429de463b22f0e03a14f0703734181efb53acd3ea727ebe931f0057e021c2"},
+]
 
 [package.dependencies]
 attrs = "*"
@@ -349,24 +650,28 @@ tqdm = "*"
 name = "einops"
 version = "0.6.1"
 description = "A new flavour of deep learning operations"
-category = "main"
 optional = false
 python-versions = ">=3.7"
+files = [
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+    {file = "einops-0.6.1.tar.gz", hash = "sha256:f95f8d00f4ded90dbc4b19b6f98b177332614b0357dde66997f3ae5d474dc8c8"},
+]
 
 [[package]]
 name = "etils"
 version = "1.4.1"
 description = "Collection of common python utils"
-category = "main"
 optional = false
 python-versions = ">=3.9"
+files = [
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+    {file = "etils-1.4.1.tar.gz", hash = "sha256:53193b57b28ff14c4ee2b27fca1d09c4c1356ceb9324b416e9d9c2eef5f6dfdb"},
+]
 
 [package.dependencies]
-absl-py = {version = "*", optional = true, markers = "extra == \"etqdm\""}
 importlib_resources = {version = "*", optional = true, markers = "extra == \"epath\""}
 numpy = {version = "*", optional = true, markers = "extra == \"enp\""}
-tqdm = {version = "*", optional = true, markers = "extra == \"etqdm\""}
-typing_extensions = {version = "*", optional = true, markers = "extra == \"epath\""}
+typing_extensions = {version = "*", optional = true, markers = "extra == \"epy\""}
 zipp = {version = "*", optional = true, markers = "extra == \"epath\""}
 
 [package.extras]
@@ -391,9 +696,12 @@ lazy-imports = ["etils[ecolab]"]
 name = "exceptiongroup"
 version = "1.1.3"
 description = "Backport of PEP 654 (exception groups)"
-category = "dev"
 optional = false
 python-versions = ">=3.7"
+files = [
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+]
 
 [package.extras]
 test = ["pytest (>=6)"]
@@ -402,9 +710,12 @@ test = ["pytest (>=6)"]
 name = "execnet"
 version = "2.0.2"
 description = "execnet: rapid multi-Python deployment"
-category = "dev"
 optional = false
 python-versions = ">=3.7"
+files = [
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+    {file = "execnet-2.0.2.tar.gz", hash = "sha256:cc59bc4423742fd71ad227122eb0dd44db51efb3dc4095b45ac9a08c770096af"},
+]
 
 [package.extras]
 testing = ["hatch", "pre-commit", "pytest", "tox"]
@@ -413,9 +724,12 @@ testing = ["hatch", "pre-commit", "pytest", "tox"]
 name = "filelock"
 version = "3.12.3"
 description = "A platform independent file lock."
-category = "dev"
 optional = false
 python-versions = ">=3.8"
+files = [
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+    {file = "filelock-3.12.3.tar.gz", hash = "sha256:0ecc1dd2ec4672a10c8550a8182f1bd0c0a5088470ecd5a125e45f49472fac3d"},
+]
 
 [package.dependencies]
 typing-extensions = {version = ">=4.7.1", markers = "python_version < \"3.11\""}
@@ -428,9 +742,12 @@ testing = ["covdefaults (>=2.3)", "coverage (>=7.3)", "diff-cover (>=7.7)", "pyt
 name = "flake8"
 version = "5.0.4"
 description = "the modular source code checker: pep8 pyflakes and co"
-category = "dev"
 optional = false
 python-versions = ">=3.6.1"
+files = [
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+]
 
 [package.dependencies]
 mccabe = ">=0.7.0,<0.8.0"
@@ -441,17 +758,23 @@ pyflakes = ">=2.5.0,<2.6.0"
 name = "flatbuffers"
 version = "23.5.26"
 description = "The FlatBuffers serialization format for Python"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [[package]]
 name = "flax"
 version = "0.7.2"
 description = "Flax: A neural network library for JAX designed for flexibility"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 jax = ">=0.4.2"
@@ -472,9 +795,44 @@ testing = ["black[jupyter] (==23.7.0)", "clu", "einops", "gymnasium[accept-rom-l
 name = "fonttools"
 version = "4.42.1"
 description = "Tools to manipulate font files"
-category = "main"
 optional = false
 python-versions = ">=3.8"
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+    {file = "fonttools-4.42.1.tar.gz", hash = "sha256:c391cd5af88aacaf41dd7cfb96eeedfad297b5899a39e12f4c2c3706d0a3329d"},
+]
 
 [package.extras]
 all = ["brotli (>=1.0.1)", "brotlicffi (>=0.8.0)", "fs (>=2.2.0,<3)", "lxml (>=4.0,<5)", "lz4 (>=1.7.4.2)", "matplotlib", "munkres", "scipy", "skia-pathops (>=0.5.0)", "sympy", "uharfbuzz (>=0.23.0)", "unicodedata2 (>=15.0.0)", "xattr", "zopfli (>=0.1.4)"]
@@ -494,17 +852,23 @@ woff = ["brotli (>=1.0.1)", "brotlicffi (>=0.8.0)", "zopfli (>=0.1.4)"]
 name = "gast"
 version = "0.4.0"
 description = "Python AST that abstracts the underlying Python version"
-category = "main"
 optional = false
 python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*"
+files = [
+    {file = "gast-0.4.0-py3-none-any.whl", hash = "sha256:b7adcdd5adbebf1adf17378da5ba3f543684dbec47b1cda1f3997e573cd542c4"},
+    {file = "gast-0.4.0.tar.gz", hash = "sha256:40feb7b8b8434785585ab224d1568b857edb18297e5a3047f1ba012bc83b42c1"},
+]
 
 [[package]]
 name = "ghp-import"
 version = "2.1.0"
 description = "Copy your docs directly to the gh-pages branch."
-category = "dev"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 python-dateutil = ">=2.8.1"
@@ -516,9 +880,12 @@ dev = ["flake8", "markdown", "twine", "wheel"]
 name = "google-auth"
 version = "2.17.3"
 description = "Google Authentication Library"
-category = "main"
 optional = false
 python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*"
+files = [
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+]
 
 [package.dependencies]
 cachetools = ">=2.0.0,<6.0"
@@ -537,9 +904,12 @@ requests = ["requests (>=2.20.0,<3.0.0dev)"]
 name = "google-auth-oauthlib"
 version = "1.0.0"
 description = "Google Authentication Library"
-category = "main"
 optional = false
 python-versions = ">=3.6"
+files = [
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+]
 
 [package.dependencies]
 google-auth = ">=2.15.0"
@@ -552,9 +922,13 @@ tool = ["click (>=6.0.0)"]
 name = "google-pasta"
 version = "0.2.0"
 description = "pasta is an AST-based Python refactoring library"
-category = "main"
 optional = false
 python-versions = "*"
+files = [
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+]
 
 [package.dependencies]
 six = "*"
@@ -563,9 +937,12 @@ six = "*"
 name = "googleapis-common-protos"
 version = "1.60.0"
 description = "Common protobufs used in Google APIs"
-category = "main"
 optional = false
 python-versions = ">=3.7"
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+]
 
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 name = "grpcio"
 version = "1.58.0"
 description = "HTTP/2-based RPC framework"
-category = "main"
 optional = false
 python-versions = ">=3.7"
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+]
 
 [package.extras]
 protobuf = ["grpcio-tools (>=1.58.0)"]
@@ -588,9 +1011,31 @@ protobuf = ["grpcio-tools (>=1.58.0)"]
 name = "h5py"
 version = "3.9.0"
 description = "Read and write HDF5 files from Python"
-category = "main"
 optional = false
 python-versions = ">=3.8"
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+]
 
 [package.dependencies]
 numpy = ">=1.17.3"
@@ -599,9 +1044,12 @@ numpy = ">=1.17.3"
 name = "identify"
 version = "2.5.27"
 description = "File identification library for Python"
-category = "dev"
 optional = false
 python-versions = ">=3.8"
+files = [
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+]
 
 [package.extras]
 license = ["ukkonen"]
@@ -610,25 +1058,34 @@ license = ["ukkonen"]
 name = "idna"
 version = "3.4"
 description = "Internationalized Domain Names in Applications (IDNA)"
-category = "main"
 optional = false
 python-versions = ">=3.5"
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+]
 
 [[package]]
 name = "imagesize"
 version = "1.4.1"
 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.*"
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+]
 
 [[package]]
 name = "importlib-resources"
 version = "6.0.1"
 description = "Read resources from Python packages"
-category = "main"
 optional = false
 python-versions = ">=3.8"
+files = [
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 [package.extras]
 docs = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "rst.linker (>=1.9)", "sphinx (>=3.5)", "sphinx-lint"]
@@ -638,17 +1095,23 @@ testing = ["pytest (>=6)", "pytest-black (>=0.3.7)", "pytest-checkdocs (>=2.4)",
 name = "iniconfig"
 version = "2.0.0"
 description = "brain-dead simple config-ini parsing"
-category = "dev"
 optional = false
 python-versions = ">=3.7"
+files = [
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+    {file = "iniconfig-2.0.0.tar.gz", hash = "sha256:2d91e135bf72d31a410b17c16da610a82cb55f6b0477d1a902134b24a455b8b3"},
+]
 
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 name = "isort"
 version = "5.12.0"
 description = "A Python utility / library to sort Python imports."
-category = "dev"
 optional = false
 python-versions = ">=3.8.0"
+files = [
+    {file = "isort-5.12.0-py3-none-any.whl", hash = "sha256:f84c2818376e66cf843d497486ea8fed8700b340f308f076c6fb1229dff318b6"},
+    {file = "isort-5.12.0.tar.gz", hash = "sha256:8bef7dde241278824a6d83f44a544709b065191b95b6e50894bdc722fcba0504"},
+]
 
 [package.extras]
 colors = ["colorama (>=0.4.3)"]
@@ -660,9 +1123,11 @@ requirements-deprecated-finder = ["pip-api", "pipreqs"]
 name = "jax"
 version = "0.4.14"
 description = "Differentiate, compile, and transform Numpy code."
-category = "main"
 optional = false
 python-versions = ">=3.9"
+files = [
+    {file = "jax-0.4.14.tar.gz", hash = "sha256:18fed3881f26e8b13c8cb46eeeea3dba9eb4d48e3714d8e8f2304dd6e237083d"},
+]
 
 [package.dependencies]
 ml_dtypes = ">=0.2.0"
@@ -687,9 +1152,9 @@ tpu = ["jaxlib (==0.4.14)", "libtpu-nightly (==0.1.dev20230727)"]
 name = "jax-md"
 version = "0.2.8"
 description = ""
-category = "main"
 optional = false
 python-versions = ">=2.7"
+files = []
 develop = false
 
 [package.dependencies]
@@ -716,9 +1181,22 @@ resolved_reference = "e107c26d877f1d5cfb5de2ff880213e7670c6e9a"
 name = "jaxlib"
 version = "0.4.14"
 description = "XLA library for JAX"
-category = "main"
 optional = false
 python-versions = ">=3.9"
+files = [
+    {file = "jaxlib-0.4.14-cp310-cp310-macosx_10_14_x86_64.whl", hash = "sha256:843839faa8ac82d80eaddbdb8f1b14808ef7716e806a1f0d2e384f7b890c02c3"},
+    {file = "jaxlib-0.4.14-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:2dadf061b1828d64e5ee4ac10fa05a051ab2043f11e77d0b7246f3d005afd053"},
+    {file = "jaxlib-0.4.14-cp310-cp310-manylinux2014_x86_64.whl", hash = "sha256:9f2ca54997ea1de7ed96f56025914237595d8e5b99549218bb8652b15c6f5dff"},
+    {file = "jaxlib-0.4.14-cp310-cp310-win_amd64.whl", hash = "sha256:504e478acde687fd3ba8ee0b250fb675e26d92b4063d97435d4ea8c5fec360b3"},
+    {file = "jaxlib-0.4.14-cp311-cp311-macosx_10_14_x86_64.whl", hash = "sha256:fb06229143c586bbd05bc932d76aa78c83895c03a1670e267da39f7bc61223e9"},
+    {file = "jaxlib-0.4.14-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:6b38dae702bb8c1b4b54241bf04acefbada9813e606233e59fbc2a51395f650a"},
+    {file = "jaxlib-0.4.14-cp311-cp311-manylinux2014_x86_64.whl", hash = "sha256:5739b7af01d8765c982fd3e5c462ff3ac63d37d583114df639bdc318deb790cb"},
+    {file = "jaxlib-0.4.14-cp311-cp311-win_amd64.whl", hash = "sha256:b03714c869fb78f1166a8a0371a160dd27fc047bee9cfea39c93ad64a0496e35"},
+    {file = "jaxlib-0.4.14-cp39-cp39-macosx_10_14_x86_64.whl", hash = "sha256:137763b4321a86a84cde4f2ee6f51d74416ca8f7dd79059ebf88403f779829ba"},
+    {file = "jaxlib-0.4.14-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:b934e1dbbe1adf49bdf080197db6681c59c80ad07af5e36968dd69825e79a40e"},
+    {file = "jaxlib-0.4.14-cp39-cp39-manylinux2014_x86_64.whl", hash = "sha256:aacea888b9de76ea3b001f0952ba7ae88a4e40a7ede302344b305bbc8d2f5cde"},
+    {file = "jaxlib-0.4.14-cp39-cp39-win_amd64.whl", hash = "sha256:fbd3fb60b3a11585e2db58c340f70a1b51a4a37fadc0c77fbe819677ed75ee78"},
+]
 
 [package.dependencies]
 ml-dtypes = ">=0.2.0"
@@ -733,9 +1211,12 @@ cuda12-pip = ["nvidia-cublas-cu12", "nvidia-cuda-cupti-cu12", "nvidia-cuda-nvcc-
 name = "jaxtyping"
 version = "0.2.21"
 description = "Type annotations and runtime checking for shape and dtype of JAX arrays, and PyTrees."
-category = "main"
 optional = false
 python-versions = "~=3.9"
+files = [
+    {file = "jaxtyping-0.2.21-py3-none-any.whl", hash = "sha256:d94afe0def7df435090f1f699d97c06b8b8cfa04667be8fe9215a33bb0f17980"},
+    {file = "jaxtyping-0.2.21.tar.gz", hash = "sha256:316e17b06cefff887cc93769d46b77b926a2b110c65e9a129562736297d515a7"},
+]
 
 [package.dependencies]
 numpy = ">=1.20.0"
@@ -746,9 +1227,12 @@ typing-extensions = ">=3.7.4.1"
 name = "jinja2"
 version = "3.1.2"
 description = "A very fast and expressive template engine."
-category = "dev"
 optional = false
 python-versions = ">=3.7"
+files = [
+    {file = "Jinja2-3.1.2-py3-none-any.whl", hash = "sha256:6088930bfe239f0e6710546ab9c19c9ef35e29792895fed6e6e31a023a182a61"},
+    {file = "Jinja2-3.1.2.tar.gz", hash = "sha256:31351a702a408a9e7595a8fc6150fc3f43bb6bf7e319770cbc0db9df9437e852"},
+]
 
 [package.dependencies]
 MarkupSafe = ">=2.0"
@@ -760,9 +1244,12 @@ i18n = ["Babel (>=2.7)"]
 name = "jmp"
 version = "0.0.4"
 description = "JMP is a Mixed Precision library for JAX."
-category = "main"
 optional = false
 python-versions = "*"
+files = [
+    {file = "jmp-0.0.4-py3-none-any.whl", hash = "sha256:6aa7adbddf2bd574b28c7faf6e81a735eb11f53386447896909c6968dc36807d"},
+    {file = "jmp-0.0.4.tar.gz", hash = "sha256:5dfeb0fd7c7a9f72a70fff0aab9d0cbfae32a809c02f4037ff3485ceb33e1730"},
+]
 
 [package.dependencies]
 numpy = ">=1.19.5"
@@ -774,9 +1261,12 @@ jax = ["jax (>=0.2.20)", "jaxlib (>=0.1.71)"]
 name = "jraph"
 version = "0.0.6.dev0"
 description = "Jraph: A library for Graph Neural Networks in Jax"
-category = "main"
 optional = false
 python-versions = ">=3.6"
+files = [
+    {file = "jraph-0.0.6.dev0-py3-none-any.whl", hash = "sha256:350fe37bf717f934f1f84fd3370a480b3178bfcb61dfa217c738971308c57625"},
+    {file = "jraph-0.0.6.dev0.tar.gz", hash = "sha256:c3ac3a0b224b344eb6d367e8bc312d95ea41bf825d01ea31b80dd8c22c0dd8b8"},
+]
 
 [package.dependencies]
 jax = ">=0.1.55"
@@ -791,1841 +1281,19 @@ ogb-examples = ["absl-py (>=0.9)", "dm-haiku (>=0.0.2)", "dm-tree (>=0.1.5)", "o
 name = "keras"
 version = "2.12.0"
 description = "Deep learning for humans."
-category = "main"
 optional = false
 python-versions = ">=3.8"
+files = [
+    {file = "keras-2.12.0-py2.py3-none-any.whl", hash = "sha256:35c39534011e909645fb93515452e98e1a0ce23727b55d4918b9c58b2308c15e"},
+]
 
 [[package]]
 name = "kiwisolver"
 version = "1.4.5"
 description = "A fast implementation of the Cassowary constraint solver"
-category = "main"
-optional = false
-python-versions = ">=3.7"
-
-[[package]]
-name = "lazy-loader"
-version = "0.2"
-description = "lazy_loader"
-category = "main"
 optional = false
 python-versions = ">=3.7"
-
-[package.extras]
-lint = ["pre-commit (>=3.1)"]
-test = ["pytest (>=7.2)", "pytest-cov (>=4.0)"]
-
-[[package]]
-name = "libclang"
-version = "16.0.6"
-description = "Clang Python Bindings, mirrored from the official LLVM repo: https://github.com/llvm/llvm-project/tree/main/clang/bindings/python, to make the installation process easier."
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-optional = false
-python-versions = "*"
-
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-version = "3.4.4"
-description = "Python implementation of John Gruber's Markdown."
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-python-versions = ">=3.7"
-
-[package.extras]
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-testing = ["coverage", "pyyaml"]
-
-[[package]]
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-version = "2.1.3"
-description = "Safely add untrusted strings to HTML/XML markup."
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-setuptools_scm = ">=7"
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-
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-
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-
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-
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-
-[package.extras]
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-
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@@ -2731,13 +1399,29 @@ kiwisolver = [
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 ]
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+
+[[package]]
+name = "lazy-loader"
+version = "0.2"
+description = "lazy_loader"
+optional = false
+python-versions = ">=3.7"
+files = [
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+
+[package.extras]
+lint = ["pre-commit (>=3.1)"]
+test = ["pytest (>=7.2)", "pytest-cov (>=4.0)"]
+
+[[package]]
+name = "libclang"
+version = "16.0.6"
+description = "Clang Python Bindings, mirrored from the official LLVM repo: https://github.com/llvm/llvm-project/tree/main/clang/bindings/python, to make the installation process easier."
+optional = false
+python-versions = "*"
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@@ -2748,11 +1432,29 @@ libclang = [
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 ]
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+
+[[package]]
+name = "markdown"
+version = "3.4.4"
+description = "Python implementation of John Gruber's Markdown."
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "Markdown-3.4.4-py3-none-any.whl", hash = "sha256:a4c1b65c0957b4bd9e7d86ddc7b3c9868fb9670660f6f99f6d1bca8954d5a941"},
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 ]
-markupsafe = [
+
+[package.extras]
+docs = ["mdx-gh-links (>=0.2)", "mkdocs (>=1.0)", "mkdocs-nature (>=0.4)"]
+testing = ["coverage", "pyyaml"]
+
+[[package]]
+name = "markupsafe"
+version = "2.1.3"
+description = "Safely add untrusted strings to HTML/XML markup."
+optional = false
+python-versions = ">=3.7"
+files = [
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@@ -2804,7 +1506,14 @@ markupsafe = [
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 ]
-matplotlib = [
+
+[[package]]
+name = "matplotlib"
+version = "3.7.2"
+description = "Python plotting package"
+optional = false
+python-versions = ">=3.8"
+files = [
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@@ -2847,7 +1556,25 @@ matplotlib = [
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 ]
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+fonttools = ">=4.22.0"
+kiwisolver = ">=1.0.1"
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+packaging = ">=20.0"
+pillow = ">=6.2.0"
+pyparsing = ">=2.3.1,<3.1"
+python-dateutil = ">=2.7"
+
+[[package]]
+name = "matscipy"
+version = "0.8.0"
+description = "Generic Python Materials Science tools"
+optional = false
+python-versions = ">=3.7.0"
+files = [
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@@ -2874,22 +1601,91 @@ matscipy = [
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 ]
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+
+[package.dependencies]
+ase = ">=3.16.0"
+numpy = ">=1.16.0"
+scipy = ">=1.2.3"
+
+[package.extras]
+docs = ["sphinx", "sphinx-rtd-theme"]
+test = ["pytest", "sympy"]
+
+[[package]]
+name = "mccabe"
+version = "0.7.0"
+description = "McCabe checker, plugin for flake8"
+optional = false
+python-versions = ">=3.6"
+files = [
     {file = "mccabe-0.7.0-py2.py3-none-any.whl", hash = "sha256:6c2d30ab6be0e4a46919781807b4f0d834ebdd6c6e3dca0bda5a15f863427b6e"},
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 ]
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+optional = false
+python-versions = ">=3.6"
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 ]
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+
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+optional = false
+python-versions = ">=3.7"
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 ]
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+ghp-import = ">=1.0"
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+
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+
+[[package]]
+name = "ml-collections"
+version = "0.1.1"
+description = "ML Collections is a library of Python collections designed for ML usecases."
+optional = false
+python-versions = ">=2.6"
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 ]
-ml-dtypes = [
+
+[package.dependencies]
+absl-py = "*"
+contextlib2 = "*"
+PyYAML = "*"
+six = "*"
+
+[[package]]
+name = "ml-dtypes"
+version = "0.2.0"
+description = ""
+optional = false
+python-versions = ">=3.7"
+files = [
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@@ -2908,11 +1704,40 @@ ml-dtypes = [
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 ]
-mpmath = [
+
+[package.dependencies]
+numpy = [
+    {version = ">=1.23.3", markers = "python_version > \"3.10\""},
+    {version = ">=1.21.2", markers = "python_version > \"3.9\" and python_version <= \"3.10\""},
+]
+
+[package.extras]
+dev = ["absl-py", "pyink", "pylint (>=2.6.0)", "pytest", "pytest-xdist"]
+
+[[package]]
+name = "mpmath"
+version = "1.3.0"
+description = "Python library for arbitrary-precision floating-point arithmetic"
+optional = false
+python-versions = "*"
+files = [
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 ]
-msgpack = [
+
+[package.extras]
+develop = ["codecov", "pycodestyle", "pytest (>=4.6)", "pytest-cov", "wheel"]
+docs = ["sphinx"]
+gmpy = ["gmpy2 (>=2.1.0a4)"]
+tests = ["pytest (>=4.6)"]
+
+[[package]]
+name = "msgpack"
+version = "1.0.5"
+description = "MessagePack serializer"
+optional = false
+python-versions = "*"
+files = [
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@@ -2977,19 +1802,50 @@ msgpack = [
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 ]
-mypy-extensions = [
+
+[[package]]
+name = "mypy-extensions"
+version = "1.0.0"
+description = "Type system extensions for programs checked with the mypy type checker."
+optional = false
+python-versions = ">=3.5"
+files = [
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 ]
-nest-asyncio = [
+
+[[package]]
+name = "nest-asyncio"
+version = "1.5.7"
+description = "Patch asyncio to allow nested event loops"
+optional = false
+python-versions = ">=3.5"
+files = [
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 ]
-nodeenv = [
+
+[[package]]
+name = "nodeenv"
+version = "1.8.0"
+description = "Node.js virtual environment builder"
+optional = false
+python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*,!=3.6.*"
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 ]
-numpy = [
+
+[package.dependencies]
+setuptools = "*"
+
+[[package]]
+name = "numpy"
+version = "1.23.5"
+description = "NumPy is the fundamental package for array computing with Python."
+optional = false
+python-versions = ">=3.8"
+files = [
     {file = "numpy-1.23.5-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:9c88793f78fca17da0145455f0d7826bcb9f37da4764af27ac945488116efe63"},
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@@ -3019,31 +1875,188 @@ numpy = [
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 ]
-oauthlib = [
+
+[[package]]
+name = "oauthlib"
+version = "3.2.2"
+description = "A generic, spec-compliant, thorough implementation of the OAuth request-signing logic"
+optional = false
+python-versions = ">=3.6"
+files = [
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 ]
-opt-einsum = [
+
+[package.extras]
+rsa = ["cryptography (>=3.0.0)"]
+signals = ["blinker (>=1.4.0)"]
+signedtoken = ["cryptography (>=3.0.0)", "pyjwt (>=2.0.0,<3)"]
+
+[[package]]
+name = "opt-einsum"
+version = "3.3.0"
+description = "Optimizing numpys einsum function"
+optional = false
+python-versions = ">=3.5"
+files = [
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 ]
-optax = [
+
+[package.dependencies]
+numpy = ">=1.7"
+
+[package.extras]
+docs = ["numpydoc", "sphinx (==1.2.3)", "sphinx-rtd-theme", "sphinxcontrib-napoleon"]
+tests = ["pytest", "pytest-cov", "pytest-pep8"]
+
+[[package]]
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@@ -3101,22 +2114,82 @@ pillow = [
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+
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@@ -3147,23 +2227,72 @@ psutil = [
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+
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 ]
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+
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+
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@@ -3271,35 +2400,141 @@ pydantic-core = [
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+
+[[package]]
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+
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+
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+
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@@ -3341,27 +2576,99 @@ pyyaml = [
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+
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+
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@@ -3388,83 +2695,325 @@ scipy = [
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     {file = "tensorflow_io_gcs_filesystem-0.34.0-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:5813c336b4f7cb0a01ff4cc6cbd3edf11ef67305baf0e3cf634911b702f493f8"},
@@ -3524,10 +3204,36 @@ tensorflow-io-gcs-filesystem = [
     {file = "tensorflow_io_gcs_filesystem-0.34.0-cp39-cp39-manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:396bfff61b49f80b86ddebe0c76ae0f2731689cee49ad7d782625180b50b13af"},
     {file = "tensorflow_io_gcs_filesystem-0.34.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:b20622f8572fcb6c93e8f7d626327472f263e47ebd63d2153ef09162ef5ef7b5"},
 ]
-tensorflow-metadata = [
+
+[package.extras]
+tensorflow = ["tensorflow (>=2.13.0,<2.14.0)"]
+tensorflow-aarch64 = ["tensorflow-aarch64 (>=2.13.0,<2.14.0)"]
+tensorflow-cpu = ["tensorflow-cpu (>=2.13.0,<2.14.0)"]
+tensorflow-gpu = ["tensorflow-gpu (>=2.13.0,<2.14.0)"]
+tensorflow-rocm = ["tensorflow-rocm (>=2.13.0,<2.14.0)"]
+
+[[package]]
+name = "tensorflow-metadata"
+version = "1.13.1"
+description = "Library and standards for schema and statistics."
+optional = false
+python-versions = ">=3.8,<4"
+files = [
     {file = "tensorflow_metadata-1.13.1-py3-none-any.whl", hash = "sha256:8abdead4cae3d7258f815d9f63a146ae1e31853ac07ba271db0ea9dfb0a6b317"},
 ]
-tensorstore = [
+
+[package.dependencies]
+absl-py = ">=0.9,<2.0.0"
+googleapis-common-protos = ">=1.52.0,<2"
+protobuf = ">=3.20.3,<5"
+
+[[package]]
+name = "tensorstore"
+version = "0.1.42"
+description = "Read and write large, multi-dimensional arrays"
+optional = false
+python-versions = ">=3.8"
+files = [
     {file = "tensorstore-0.1.42-cp310-cp310-macosx_10_14_x86_64.whl", hash = "sha256:99ce763c6328040bd4b787a9e3469d17300fd84dd04dc059ec7a3e14efedf927"},
     {file = "tensorstore-0.1.42-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:7590dd8e0cc066609da24ea95ada555ec8d2c3bb1cb91d5414ff5637afc83782"},
     {file = "tensorstore-0.1.42-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:41f2e053cb9ce1e0f776b42a2e91a02b2d1465e43092f6bfda51c816e58a45e1"},
@@ -3546,47 +3252,184 @@ tensorstore = [
     {file = "tensorstore-0.1.42-cp39-cp39-win_amd64.whl", hash = "sha256:7c8be0422a44c46aa0aee1e4ea9d38a61ca1fb87de8482cd3030ba655f092586"},
     {file = "tensorstore-0.1.42.tar.gz", hash = "sha256:1526bc2d437edf52cf5bcfcbd4af10163478e7512897b1c86395245e46eca62a"},
 ]
-termcolor = [
+
+[package.dependencies]
+numpy = ">=1.16.0"
+
+[[package]]
+name = "termcolor"
+version = "2.3.0"
+description = "ANSI color formatting for output in terminal"
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "termcolor-2.3.0-py3-none-any.whl", hash = "sha256:3afb05607b89aed0ffe25202399ee0867ad4d3cb4180d98aaf8eefa6a5f7d475"},
     {file = "termcolor-2.3.0.tar.gz", hash = "sha256:b5b08f68937f138fe92f6c089b99f1e2da0ae56c52b78bf7075fd95420fd9a5a"},
 ]
-toml = [
+
+[package.extras]
+tests = ["pytest", "pytest-cov"]
+
+[[package]]
+name = "toml"
+version = "0.10.2"
+description = "Python Library for Tom's Obvious, Minimal Language"
+optional = false
+python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*"
+files = [
     {file = "toml-0.10.2-py2.py3-none-any.whl", hash = "sha256:806143ae5bfb6a3c6e736a764057db0e6a0e05e338b5630894a5f779cabb4f9b"},
     {file = "toml-0.10.2.tar.gz", hash = "sha256:b3bda1d108d5dd99f4a20d24d9c348e91c4db7ab1b749200bded2f839ccbe68f"},
 ]
-tomli = [
+
+[[package]]
+name = "tomli"
+version = "2.0.1"
+description = "A lil' TOML parser"
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "tomli-2.0.1-py3-none-any.whl", hash = "sha256:939de3e7a6161af0c887ef91b7d41a53e7c5a1ca976325f429cb46ea9bc30ecc"},
     {file = "tomli-2.0.1.tar.gz", hash = "sha256:de526c12914f0c550d15924c62d72abc48d6fe7364aa87328337a31007fe8a4f"},
 ]
-toolz = [
+
+[[package]]
+name = "toolz"
+version = "0.12.0"
+description = "List processing tools and functional utilities"
+optional = false
+python-versions = ">=3.5"
+files = [
     {file = "toolz-0.12.0-py3-none-any.whl", hash = "sha256:2059bd4148deb1884bb0eb770a3cde70e7f954cfbbdc2285f1f2de01fd21eb6f"},
     {file = "toolz-0.12.0.tar.gz", hash = "sha256:88c570861c440ee3f2f6037c4654613228ff40c93a6c25e0eba70d17282c6194"},
 ]
-tqdm = [
+
+[[package]]
+name = "tqdm"
+version = "4.66.1"
+description = "Fast, Extensible Progress Meter"
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "tqdm-4.66.1-py3-none-any.whl", hash = "sha256:d302b3c5b53d47bce91fea46679d9c3c6508cf6332229aa1e7d8653723793386"},
     {file = "tqdm-4.66.1.tar.gz", hash = "sha256:d88e651f9db8d8551a62556d3cff9e3034274ca5d66e93197cf2490e2dcb69c7"},
 ]
-typeguard = [
+
+[package.dependencies]
+colorama = {version = "*", markers = "platform_system == \"Windows\""}
+
+[package.extras]
+dev = ["pytest (>=6)", "pytest-cov", "pytest-timeout", "pytest-xdist"]
+notebook = ["ipywidgets (>=6)"]
+slack = ["slack-sdk"]
+telegram = ["requests"]
+
+[[package]]
+name = "typeguard"
+version = "4.1.3"
+description = "Run-time type checker for Python"
+optional = false
+python-versions = ">=3.8"
+files = [
     {file = "typeguard-4.1.3-py3-none-any.whl", hash = "sha256:5b7453b1e3b35fcfe2d62fa4ec500d05e6f2f2eb46f4126ae964677fcc384fff"},
     {file = "typeguard-4.1.3.tar.gz", hash = "sha256:7d4264cd631ac1157c5bb5ec992281b4f1e2ba7a35db91bc15f442235e244803"},
 ]
-typer = [
+
+[package.dependencies]
+typing-extensions = {version = ">=4.7.0", markers = "python_version < \"3.12\""}
+
+[package.extras]
+doc = ["Sphinx (>=7)", "packaging", "sphinx-autodoc-typehints (>=1.2.0)"]
+test = ["coverage[toml] (>=7)", "mypy (>=1.2.0)", "pytest (>=7)"]
+
+[[package]]
+name = "typer"
+version = "0.7.0"
+description = "Typer, build great CLIs. Easy to code. Based on Python type hints."
+optional = false
+python-versions = ">=3.6"
+files = [
     {file = "typer-0.7.0-py3-none-any.whl", hash = "sha256:b5e704f4e48ec263de1c0b3a2387cd405a13767d2f907f44c1a08cbad96f606d"},
     {file = "typer-0.7.0.tar.gz", hash = "sha256:ff797846578a9f2a201b53442aedeb543319466870fbe1c701eab66dd7681165"},
 ]
-typing-extensions = [
+
+[package.dependencies]
+click = ">=7.1.1,<9.0.0"
+colorama = {version = ">=0.4.3,<0.5.0", optional = true, markers = "extra == \"all\""}
+rich = {version = ">=10.11.0,<13.0.0", optional = true, markers = "extra == \"all\""}
+shellingham = {version = ">=1.3.0,<2.0.0", optional = true, markers = "extra == \"all\""}
+
+[package.extras]
+all = ["colorama (>=0.4.3,<0.5.0)", "rich (>=10.11.0,<13.0.0)", "shellingham (>=1.3.0,<2.0.0)"]
+dev = ["autoflake (>=1.3.1,<2.0.0)", "flake8 (>=3.8.3,<4.0.0)", "pre-commit (>=2.17.0,<3.0.0)"]
+doc = ["cairosvg (>=2.5.2,<3.0.0)", "mdx-include (>=1.4.1,<2.0.0)", "mkdocs (>=1.1.2,<2.0.0)", "mkdocs-material (>=8.1.4,<9.0.0)", "pillow (>=9.3.0,<10.0.0)"]
+test = ["black (>=22.3.0,<23.0.0)", "coverage (>=6.2,<7.0)", "isort (>=5.0.6,<6.0.0)", "mypy (==0.910)", "pytest (>=4.4.0,<8.0.0)", "pytest-cov (>=2.10.0,<5.0.0)", "pytest-sugar (>=0.9.4,<0.10.0)", "pytest-xdist (>=1.32.0,<4.0.0)", "rich (>=10.11.0,<13.0.0)", "shellingham (>=1.3.0,<2.0.0)"]
+
+[[package]]
+name = "typing-extensions"
+version = "4.7.1"
+description = "Backported and Experimental Type Hints for Python 3.7+"
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "typing_extensions-4.7.1-py3-none-any.whl", hash = "sha256:440d5dd3af93b060174bf433bccd69b0babc3b15b1a8dca43789fd7f61514b36"},
     {file = "typing_extensions-4.7.1.tar.gz", hash = "sha256:b75ddc264f0ba5615db7ba217daeb99701ad295353c45f9e95963337ceeeffb2"},
 ]
-urllib3 = [
+
+[[package]]
+name = "tzdata"
+version = "2023.3"
+description = "Provider of IANA time zone data"
+optional = false
+python-versions = ">=2"
+files = [
+    {file = "tzdata-2023.3-py2.py3-none-any.whl", hash = "sha256:7e65763eef3120314099b6939b5546db7adce1e7d6f2e179e3df563c70511eda"},
+    {file = "tzdata-2023.3.tar.gz", hash = "sha256:11ef1e08e54acb0d4f95bdb1be05da659673de4acbd21bf9c69e94cc5e907a3a"},
+]
+
+[[package]]
+name = "urllib3"
+version = "2.0.4"
+description = "HTTP library with thread-safe connection pooling, file post, and more."
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "urllib3-2.0.4-py3-none-any.whl", hash = "sha256:de7df1803967d2c2a98e4b11bb7d6bd9210474c46e8a0401514e3a42a75ebde4"},
     {file = "urllib3-2.0.4.tar.gz", hash = "sha256:8d22f86aae8ef5e410d4f539fde9ce6b2113a001bb4d189e0aed70642d602b11"},
 ]
-virtualenv = [
+
+[package.extras]
+brotli = ["brotli (>=1.0.9)", "brotlicffi (>=0.8.0)"]
+secure = ["certifi", "cryptography (>=1.9)", "idna (>=2.0.0)", "pyopenssl (>=17.1.0)", "urllib3-secure-extra"]
+socks = ["pysocks (>=1.5.6,!=1.5.7,<2.0)"]
+zstd = ["zstandard (>=0.18.0)"]
+
+[[package]]
+name = "virtualenv"
+version = "20.24.5"
+description = "Virtual Python Environment builder"
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "virtualenv-20.24.5-py3-none-any.whl", hash = "sha256:b80039f280f4919c77b30f1c23294ae357c4c8701042086e3fc005963e4e537b"},
     {file = "virtualenv-20.24.5.tar.gz", hash = "sha256:e8361967f6da6fbdf1426483bfe9fca8287c242ac0bc30429905721cefbff752"},
 ]
-watchdog = [
+
+[package.dependencies]
+distlib = ">=0.3.7,<1"
+filelock = ">=3.12.2,<4"
+platformdirs = ">=3.9.1,<4"
+
+[package.extras]
+docs = ["furo (>=2023.7.26)", "proselint (>=0.13)", "sphinx (>=7.1.2)", "sphinx-argparse (>=0.4)", "sphinxcontrib-towncrier (>=0.2.1a0)", "towncrier (>=23.6)"]
+test = ["covdefaults (>=2.3)", "coverage (>=7.2.7)", "coverage-enable-subprocess (>=1)", "flaky (>=3.7)", "packaging (>=23.1)", "pytest (>=7.4)", "pytest-env (>=0.8.2)", "pytest-freezer (>=0.4.8)", "pytest-mock (>=3.11.1)", "pytest-randomly (>=3.12)", "pytest-timeout (>=2.1)", "setuptools (>=68)", "time-machine (>=2.10)"]
+
+[[package]]
+name = "watchdog"
+version = "3.0.0"
+description = "Filesystem events monitoring"
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "watchdog-3.0.0-cp310-cp310-macosx_10_9_universal2.whl", hash = "sha256:336adfc6f5cc4e037d52db31194f7581ff744b67382eb6021c868322e32eef41"},
     {file = "watchdog-3.0.0-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:a70a8dcde91be523c35b2bf96196edc5730edb347e374c7de7cd20c43ed95397"},
     {file = "watchdog-3.0.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:adfdeab2da79ea2f76f87eb42a3ab1966a5313e5a69a0213a3cc06ef692b0e96"},
@@ -3615,15 +3458,48 @@ watchdog = [
     {file = "watchdog-3.0.0-py3-none-win_ia64.whl", hash = "sha256:5d9f3a10e02d7371cd929b5d8f11e87d4bad890212ed3901f9b4d68767bee759"},
     {file = "watchdog-3.0.0.tar.gz", hash = "sha256:4d98a320595da7a7c5a18fc48cb633c2e73cda78f93cac2ef42d42bf609a33f9"},
 ]
-werkzeug = [
+
+[package.extras]
+watchmedo = ["PyYAML (>=3.10)"]
+
+[[package]]
+name = "werkzeug"
+version = "2.3.7"
+description = "The comprehensive WSGI web application library."
+optional = false
+python-versions = ">=3.8"
+files = [
     {file = "werkzeug-2.3.7-py3-none-any.whl", hash = "sha256:effc12dba7f3bd72e605ce49807bbe692bd729c3bb122a3b91747a6ae77df528"},
     {file = "werkzeug-2.3.7.tar.gz", hash = "sha256:2b8c0e447b4b9dbcc85dd97b6eeb4dcbaf6c8b6c3be0bd654e25553e0a2157d8"},
 ]
-wheel = [
+
+[package.dependencies]
+MarkupSafe = ">=2.1.1"
+
+[package.extras]
+watchdog = ["watchdog (>=2.3)"]
+
+[[package]]
+name = "wheel"
+version = "0.41.2"
+description = "A built-package format for Python"
+optional = false
+python-versions = ">=3.7"
+files = [
     {file = "wheel-0.41.2-py3-none-any.whl", hash = "sha256:75909db2664838d015e3d9139004ee16711748a52c8f336b52882266540215d8"},
     {file = "wheel-0.41.2.tar.gz", hash = "sha256:0c5ac5ff2afb79ac23ab82bab027a0be7b5dbcf2e54dc50efe4bf507de1f7985"},
 ]
-wrapt = [
+
+[package.extras]
+test = ["pytest (>=6.0.0)", "setuptools (>=65)"]
+
+[[package]]
+name = "wrapt"
+version = "1.14.1"
+description = "Module for decorators, wrappers and monkey patching."
+optional = false
+python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7"
+files = [
     {file = "wrapt-1.14.1-cp27-cp27m-macosx_10_9_x86_64.whl", hash = "sha256:1b376b3f4896e7930f1f772ac4b064ac12598d1c38d04907e696cc4d794b43d3"},
     {file = "wrapt-1.14.1-cp27-cp27m-manylinux1_i686.whl", hash = "sha256:903500616422a40a98a5a3c4ff4ed9d0066f3b4c951fa286018ecdf0750194ef"},
     {file = "wrapt-1.14.1-cp27-cp27m-manylinux1_x86_64.whl", hash = "sha256:5a9a0d155deafd9448baff28c08e150d9b24ff010e899311ddd63c45c2445e28"},
@@ -3689,11 +3565,44 @@ wrapt = [
     {file = "wrapt-1.14.1-cp39-cp39-win_amd64.whl", hash = "sha256:dee60e1de1898bde3b238f18340eec6148986da0455d8ba7848d50470a7a32fb"},
     {file = "wrapt-1.14.1.tar.gz", hash = "sha256:380a85cf89e0e69b7cfbe2ea9f765f004ff419f34194018a6827ac0e3edfed4d"},
 ]
-zipp = [
+
+[[package]]
+name = "zipp"
+version = "3.16.2"
+description = "Backport of pathlib-compatible object wrapper for zip files"
+optional = false
+python-versions = ">=3.8"
+files = [
     {file = "zipp-3.16.2-py3-none-any.whl", hash = "sha256:679e51dd4403591b2d6838a48de3d283f3d188412a9782faadf845f298736ba0"},
     {file = "zipp-3.16.2.tar.gz", hash = "sha256:ebc15946aa78bd63458992fc81ec3b6f7b1e92d51c35e6de1c3804e73b799147"},
 ]
-znh5md = [
+
+[package.extras]
+docs = ["furo", "jaraco.packaging (>=9.3)", "jaraco.tidelift (>=1.4)", "rst.linker (>=1.9)", "sphinx (>=3.5)", "sphinx-lint"]
+testing = ["big-O", "jaraco.functools", "jaraco.itertools", "more-itertools", "pytest (>=6)", "pytest-black (>=0.3.7)", "pytest-checkdocs (>=2.4)", "pytest-cov", "pytest-enabler (>=2.2)", "pytest-ignore-flaky", "pytest-mypy (>=0.9.1)", "pytest-ruff"]
+
+[[package]]
+name = "znh5md"
+version = "0.1.7"
+description = "High Performance Interface for H5MD Trajectories"
+optional = false
+python-versions = ">=3.9,<4.0"
+files = [
     {file = "znh5md-0.1.7-py3-none-any.whl", hash = "sha256:2d5505738c92c79e2de907acf89956662c94472a350f1ddfd55c509c0cc44960"},
     {file = "znh5md-0.1.7.tar.gz", hash = "sha256:fa437c805da4a7a24d6265f632ebbc36863fd15c952e2ce1a3b2d35c6241e00d"},
 ]
+
+[package.dependencies]
+ase = ">=3.22.1,<4.0.0"
+chemfiles = ">=0.10.3,<0.11.0"
+h5py = ">=3.7.0,<4.0.0"
+tqdm = ">=4.65.0,<5.0.0"
+typer = {version = ">=0.7.0,<0.8.0", extras = ["all"]}
+
+[package.extras]
+dask = ["dask[array] (>=2022.11.1,<2023.0.0)"]
+
+[metadata]
+lock-version = "2.0"
+python-versions = ">=3.10,<3.12"
+content-hash = "afe5299a8eb49bf6e749c4f9f3ad895199be032f372247dfe8b7d44c33dba1c8"
diff --git a/pyproject.toml b/pyproject.toml
index 50061f18..4f34cbee 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -43,6 +43,7 @@ pre-commit = "^2.20.0"
 isort = "^5.10.1"
 flake8 = "^5.0.4"
 sphinx-autodoc-typehints = "^1.21.8"
+pandas = "^2.1.1"
 
 [build-system]
 requires = ["poetry-core"]
diff --git a/pytest.ini b/pytest.ini
new file mode 100644
index 00000000..2077a3dd
--- /dev/null
+++ b/pytest.ini
@@ -0,0 +1,3 @@
+[pytest]
+markers =
+    slow: mark a test as slow and should only run explicitly
\ No newline at end of file
diff --git a/tests/regression_tests/__init__.py b/tests/regression_tests/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/tests/regression_tests/apax_config.yaml b/tests/regression_tests/apax_config.yaml
new file mode 100644
index 00000000..436dd94b
--- /dev/null
+++ b/tests/regression_tests/apax_config.yaml
@@ -0,0 +1,89 @@
+n_epochs: 1000
+seed: 0
+
+data:
+  directory: models/
+  experiment: test
+
+  data_path: <PATH>
+
+  n_train: 1000
+  n_valid: 100
+
+  batch_size: 8
+  valid_batch_size: 100
+
+  shift_method: "per_element_regression_shift"
+  shift_options: {"energy_regularisation": 1.0}
+  shuffle_buffer_size: 1000
+
+  pos_unit: Ang
+  energy_unit: eV
+
+model:
+  n_basis: 7
+  n_radial: 5
+  nn: [512, 512]
+
+  r_max: 6.5
+  r_min: 0.5
+
+  calc_stress: false
+  use_zbl: true
+
+  b_init: normal
+  descriptor_dtype: fp32
+  readout_dtype: fp32
+  scale_shift_dtype: fp32
+
+metrics:
+  - name: energy
+    reductions:
+    - mae
+  - name: forces
+    reductions:
+    - mae
+    - mse
+  # - name: stress
+  #   reductions:
+  #   - mae
+  #   - mse
+
+loss:
+  - loss_type: structures
+    name: energy
+    weight: 1.0
+  - loss_type: structures
+    name: forces
+    weight: 8.0
+  - loss_type: cosine_sim
+    name: forces
+    weight: 0.1
+  # - loss_type: structures
+  #   name: stress
+  #   weight: 1.0
+
+optimizer:
+  opt_name: adam
+  opt_kwargs: {}
+  emb_lr: 0.003
+  nn_lr: 0.002
+  scale_lr: 0.0005
+  shift_lr: 0.025
+  zbl_lr: 0.001
+  transition_begin: 0
+
+callbacks:
+- name: csv
+
+checkpoints:
+  ckpt_interval: 1
+  # The options below are used for transfer learning
+  # base_model_checkpoint: null
+  # reset_layers: []
+
+progress_bar:
+  disable_epoch_pbar: false
+  disable_nl_pbar: false
+
+maximize_l2_cache: false
diff --git a/tests/regression_tests/test_apax_training.py b/tests/regression_tests/test_apax_training.py
new file mode 100644
index 00000000..801a32fc
--- /dev/null
+++ b/tests/regression_tests/test_apax_training.py
@@ -0,0 +1,83 @@
+import os
+import pathlib
+import urllib
+import zipfile
+
+import numpy as np
+import pandas as pd
+import pytest
+import yaml
+
+from apax.train.run import run
+
+TEST_PATH = pathlib.Path(__file__).parent.resolve()
+MD22_STACHYOSE_URL = "http://www.quantum-machine.org/gdml/repo/static/md22_stachyose.zip"
+
+
+def download_and_extract_data(data_path, filename, url, file_format):
+    file_path = data_path / filename
+
+    os.makedirs(data_path, exist_ok=True)
+    urllib.request.urlretrieve(url, file_path)
+
+    with zipfile.ZipFile(file_path, "r") as zip_ref:
+        zip_ref.extractall(data_path)
+
+    return file_path.with_suffix(f".{file_format}")
+
+
+def modify_xyz_file(file_path, target_string, replacement_string):
+    new_file_path = file_path.with_name(file_path.stem + "_mod" + file_path.suffix)
+
+    with open(file_path, "r") as input_file, open(new_file_path, "w") as output_file:
+        for line in input_file:
+            # Replace all occurrences of the target string with the replacement string
+            modified_line = line.replace(target_string, replacement_string)
+            output_file.write(modified_line)
+    return new_file_path
+
+
+def load_config_and_run_training(
+    config_path, file_path, working_dir, energy_unit="eV", pos_unit="Ang"
+):
+    with open(config_path.as_posix(), "r") as stream:
+        config_dict = yaml.safe_load(stream)
+
+    config_dict["data"]["directory"] = working_dir.as_posix()
+    config_dict["data"]["data_path"] = file_path.as_posix()
+    config_dict["data"]["energy_unit"] = energy_unit
+    config_dict["data"]["pos_unit"] = pos_unit
+
+    run(config_dict)
+
+    return
+
+
+@pytest.mark.slow
+def test_regression_model_training(get_tmp_path):
+    config_path = TEST_PATH / "apax_config.yaml"
+    working_dir = get_tmp_path
+    data_path = working_dir / "data"
+    filename = "md22_stachyose.zip"
+
+    file_path = download_and_extract_data(data_path, filename, MD22_STACHYOSE_URL, "xyz")
+
+    file_path = modify_xyz_file(
+        file_path, target_string="Energy", replacement_string="energy"
+    )
+
+    load_config_and_run_training(config_path, file_path, working_dir, "kcal/mol")
+
+    current_metrics = pd.read_csv(working_dir / "test/log.csv")
+
+    comparison_metrics = {
+        "val_energy_mae": 0.2048215700433502,
+        "val_forces_mae": 0.054957914591049,
+        "val_forces_mse": 0.0056583952479869,
+        "val_loss": 0.1395589689994847,
+    }
+
+    for key in comparison_metrics.keys():
+        assert (
+            abs((np.array(current_metrics[key])[-1] / comparison_metrics[key]) - 1) < 1e-4
+        )