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Merge branch 'main' into pourbaix2
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‎.github/workflows/upgrade-dependencies.yml‎

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@@ -23,10 +23,10 @@ jobs:
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- name: Upgrade Python dependencies
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shell: bash
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run: |
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python${{ matrix.python-version }} -m pip install --upgrade pip pip-tools wheel cython setuptools
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python${{ matrix.python-version }} -m pip install --upgrade "pip<25.3" pip-tools wheel cython setuptools
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python${{ matrix.python-version }} -m pip install `grep numpy== requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt`
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python${{ matrix.python-version }} -m piptools compile -q --upgrade --resolver=backtracking -o requirements/${{ matrix.os }}_py${{ matrix.python-version }}.txt pyproject.toml
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python${{ matrix.python-version }} -m piptools compile -q --upgrade --resolver=backtracking --all-extras -o requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt pyproject.toml
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python${{ matrix.python-version }} -m piptools compile -q --upgrade -o requirements/${{ matrix.os }}_py${{ matrix.python-version }}.txt pyproject.toml
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python${{ matrix.python-version }} -m piptools compile -q --upgrade --all-extras -o requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt pyproject.toml
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- name: Detect changes
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id: changes
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shell: bash

‎crystal_toolkit/components/structure.py‎

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@@ -688,7 +688,7 @@ def _sub_layouts(self) -> dict[str, Component]:
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"Minimum Distance (10% tolerance)": "MinimumDistanceNN",
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"O'Keeffe's Algorithm": "MinimumOKeeffeNN",
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"Hoppe's ECoN Algorithm": "EconNN",
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"Brunner's Reciprocal Algorithm": "BrunnerNN_reciprocal",
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"Brunner's Reciprocal Algorithm": "BrunnerNNReciprocal",
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}
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bonding_algorithm = dcc.Dropdown(

‎requirements/ubuntu-latest_py3.11.txt‎

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@@ -12,9 +12,9 @@ blake3==1.0.8
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# via emmet-core
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blinker==1.9.0
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# via flask
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boto3==1.40.58
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boto3==1.40.61
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# via mp-api
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botocore==1.40.58
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botocore==1.40.61
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# via
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# boto3
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# s3transfer
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# via sympy
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msgpack==1.1.2
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# via mp-api
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narwhals==2.9.0
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narwhals==2.10.0
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# via plotly
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nest-asyncio==1.6.0
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# via dash
@@ -163,7 +163,7 @@ python-dateutil==2.9.0.post0
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# botocore
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# matplotlib
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# pandas
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python-dotenv==1.1.1
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python-dotenv==1.2.1
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# via pydantic-settings
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pytz==2025.2
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# via pandas
@@ -189,7 +189,7 @@ scikit-image==0.25.2
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# via crystal_toolkit (pyproject.toml)
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scikit-learn==1.7.2
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# via crystal_toolkit (pyproject.toml)
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scipy==1.16.2
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scipy==1.16.3
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# via
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# pymatgen
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# scikit-image

‎requirements/ubuntu-latest_py3.11_extras.txt‎

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@@ -8,7 +8,7 @@ aiofiles==22.1.0
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# via ypy-websocket
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aiohappyeyeballs==2.6.1
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# via aiohttp
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aiohttp==3.13.1
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aiohttp==3.13.2
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# via dephell
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aiosignal==1.4.0
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# via aiohttp
@@ -64,15 +64,15 @@ black==25.9.0
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# via crystal_toolkit (pyproject.toml)
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blake3==1.0.8
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# via emmet-core
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bleach[css]==6.2.0
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bleach[css]==6.3.0
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# via nbconvert
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blinker==1.9.0
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# via flask
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boltztrap2==25.3.1
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# via ifermi
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boto3==1.40.58
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boto3==1.40.61
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# via mp-api
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botocore==1.40.58
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botocore==1.40.61
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# via
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# boto3
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# s3transfer
@@ -385,7 +385,7 @@ kaleido==1.1.0
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# via crystal_toolkit (pyproject.toml)
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kiwisolver==1.4.9
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# via matplotlib
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lark==1.3.0
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lark==1.3.1
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# via rfc3987-syntax
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latexcodec==3.0.1
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# via pybtex
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# via dash
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mypy-extensions==1.1.0
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# via black
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narwhals==2.9.0
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narwhals==2.10.0
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# via plotly
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nbclassic==1.3.3
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# via
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# via
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# aiohttp
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# yarl
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psutil==7.1.1
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psutil==7.1.2
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# via
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# dash
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# distributed
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# jupyter-client
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# matplotlib
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# pandas
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python-dotenv==1.1.1
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python-dotenv==1.2.1
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# via pydantic-settings
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python-json-logger==4.0.0
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# via jupyter-events
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# notebook
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recommonmark==0.7.1
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# via crystal_toolkit (pyproject.toml)
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redis==7.0.0
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redis==7.0.1
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# via crystal_toolkit (pyproject.toml)
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referencing==0.37.0
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# via
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# trainstation
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scikit-optimize==0.10.2
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# via py4dstem
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scipy==1.16.2
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scipy==1.16.3
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# via
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# ase
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# boltztrap2
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# pymatgen
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tblib==3.2.0
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# via distributed
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termcolor==3.1.0
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termcolor==3.2.0
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# via yaspin
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terminado==0.18.1
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# via

‎requirements/ubuntu-latest_py3.12.txt‎

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@@ -12,9 +12,9 @@ blake3==1.0.8
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# via emmet-core
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blinker==1.9.0
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# via flask
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boto3==1.40.58
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boto3==1.40.61
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# via mp-api
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botocore==1.40.58
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botocore==1.40.61
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# via
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# boto3
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# s3transfer
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# via sympy
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msgpack==1.1.2
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# via mp-api
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narwhals==2.9.0
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narwhals==2.10.0
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# via plotly
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nest-asyncio==1.6.0
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# via dash
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# botocore
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# matplotlib
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# pandas
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python-dotenv==1.1.1
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python-dotenv==1.2.1
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# via pydantic-settings
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pytz==2025.2
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# via pandas
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# via crystal_toolkit (pyproject.toml)
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scikit-learn==1.7.2
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# via crystal_toolkit (pyproject.toml)
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scipy==1.16.2
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scipy==1.16.3
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# via
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# pymatgen
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# scikit-image

‎requirements/ubuntu-latest_py3.12_extras.txt‎

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@@ -8,7 +8,7 @@ aiofiles==22.1.0
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# via ypy-websocket
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aiohappyeyeballs==2.6.1
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# via aiohttp
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aiohttp==3.13.1
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aiohttp==3.13.2
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# via dephell
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aiosignal==1.4.0
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# via aiohttp
@@ -64,15 +64,15 @@ black==25.9.0
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# via crystal_toolkit (pyproject.toml)
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blake3==1.0.8
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# via emmet-core
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bleach[css]==6.2.0
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bleach[css]==6.3.0
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# via nbconvert
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blinker==1.9.0
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# via flask
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boltztrap2==25.3.1
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# via ifermi
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boto3==1.40.58
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boto3==1.40.61
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# via mp-api
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botocore==1.40.58
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botocore==1.40.61
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# via
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# boto3
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# s3transfer
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# via crystal_toolkit (pyproject.toml)
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kiwisolver==1.4.9
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# via matplotlib
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lark==1.3.0
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lark==1.3.1
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# via rfc3987-syntax
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latexcodec==3.0.1
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# via pybtex
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# via dash
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mypy-extensions==1.1.0
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# via black
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narwhals==2.9.0
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narwhals==2.10.0
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# via plotly
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nbclassic==1.3.3
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# via
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# via
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# aiohttp
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# yarl
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psutil==7.1.1
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psutil==7.1.2
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# via
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# dash
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# distributed
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# jupyter-client
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# matplotlib
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# pandas
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python-dotenv==1.1.1
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python-dotenv==1.2.1
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# via pydantic-settings
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python-json-logger==4.0.0
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# via jupyter-events
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# notebook
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recommonmark==0.7.1
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# via crystal_toolkit (pyproject.toml)
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redis==7.0.0
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redis==7.0.1
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# via crystal_toolkit (pyproject.toml)
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referencing==0.37.0
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# via
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# trainstation
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scikit-optimize==0.10.2
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# via py4dstem
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scipy==1.16.2
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scipy==1.16.3
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# via
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# ase
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# boltztrap2
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# pymatgen
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tblib==3.2.0
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# via distributed
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termcolor==3.1.0
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termcolor==3.2.0
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# via yaspin
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terminado==0.18.1
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# via

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