diff --git a/pyproject.toml b/pyproject.toml index 62818767..dde421b1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -74,7 +74,8 @@ docs = [ "sphinx_rtd_theme==3.0.2", "readthedocs-sphinx-search==0.3.2", "sphinx-book-theme==1.1.3", - "myst-nb==1.1.2" + "myst-nb==1.1.2", + "tornado>=6.5" ] mp = ["mp-api>=0.45.3"] crystal_space = ["smact[mp]", @@ -110,7 +111,6 @@ strict = [ "pydantic==2.9.2", "mp-api==0.45.5", "pymatviz==0.15.1", - "mp-api==0.45.5", "seaborn==0.13.2", "pymatgen==2025.4.24", "matminer==0.9.3", @@ -363,4 +363,5 @@ dev = [ "sphinx==8.1.3", "sphinx-book-theme==1.1.3", "sphinx-rtd-theme==3.0.2", + "tornado>=6.5", ] diff --git a/requirements.txt b/requirements.txt index ca9a8e28..e83b1bd8 100644 --- a/requirements.txt +++ b/requirements.txt @@ -10,7 +10,7 @@ alabaster==1.0.0 # via sphinx annotated-types==0.7.0 # via pydantic -appnope==0.1.4 ; platform_system == 'Darwin' +appnope==0.1.4 ; sys_platform == 'darwin' # via ipykernel ase==3.24.0 # via smact (pyproject.toml) @@ -30,6 +30,8 @@ bcrypt==4.3.0 # via paramiko beautifulsoup4==4.13.3 # via pydata-sphinx-theme +bibtexparser==1.4.3 + # via pymatgen black==25.1.0 # via blacken-docs blacken-docs==1.19.1 @@ -60,7 +62,7 @@ cloudpickle==3.1.1 # via shap codespell==2.4.1 # via smact (pyproject.toml) -colorama==0.4.6 ; sys_platform == 'win32' or platform_system == 'Windows' +colorama==0.4.6 ; sys_platform == 'win32' # via # click # ipython @@ -79,12 +81,6 @@ cycler==0.12.1 # via matplotlib dash==3.0.2 # via smact (pyproject.toml) -dash-core-components==2.0.0 - # via dash -dash-html-components==2.0.0 - # via dash -dash-table==5.0.0 - # via dash debugpy==1.8.13 # via ipykernel decorator==5.2.1 @@ -92,6 +88,7 @@ decorator==5.2.1 dill==0.3.8 # via # multiprocess + # pandarallel # pathos dnspython==2.7.0 # via @@ -107,10 +104,6 @@ elementembeddings==0.6.1 # via smact (pyproject.toml) emmet-core==0.84.5 # via mp-api -exceptiongroup==1.2.2 ; python_full_version < '3.11' - # via - # ipython - # pytest executing==2.2.0 # via stack-data fastjsonschema==2.21.1 @@ -205,6 +198,7 @@ matplotlib==3.9.3 # adjusttext # ase # elementembeddings + # matplotlib-venn # pymatgen # pymatviz # seaborn @@ -212,6 +206,8 @@ matplotlib-inline==0.1.7 # via # ipykernel # ipython +matplotlib-venn==1.1.2 + # via smact (pyproject.toml) mdit-py-plugins==0.4.2 # via myst-parser mdurl==0.1.2 @@ -277,6 +273,7 @@ numpy==1.26.2 # maggma # matminer # matplotlib + # matplotlib-venn # monty # numba # opentsne @@ -287,10 +284,11 @@ numpy==1.26.2 # scipy # seaborn # shap + # shapely # spglib # umap-learn # xgboost -nvidia-nccl-cu12==2.26.2 ; platform_machine != 'aarch64' and platform_system == 'Linux' +nvidia-nccl-cu12==2.26.2 ; platform_machine != 'aarch64' and sys_platform == 'linux' # via xgboost opentsne==1.0.2 # via elementembeddings @@ -308,11 +306,14 @@ packaging==24.0 # sphinx palettable==3.3.3 # via pymatgen +pandarallel==1.6.5 + # via smact (pyproject.toml) pandas==2.2.3 # via # smact (pyproject.toml) # maggma # matminer + # pandarallel # pymatgen # pymatviz # seaborn @@ -347,15 +348,15 @@ ppft==1.7.6.8 prompt-toolkit==3.0.50 # via ipython psutil==7.0.0 - # via ipykernel + # via + # ipykernel + # pandarallel ptyprocess==0.7.0 ; sys_platform != 'emscripten' and sys_platform != 'win32' # via pexpect pure-eval==0.2.3 # via stack-data pybtex==0.24.0 - # via - # emmet-core - # pymatgen + # via emmet-core pycparser==2.22 # via cffi pydantic==2.9.2 @@ -399,7 +400,9 @@ pynacl==1.5.0 pynndescent==0.5.13 # via umap-learn pyparsing==3.1.1 - # via matplotlib + # via + # bibtexparser + # matplotlib pyright==1.1.398 # via smact (pyproject.toml) pytest==8.3.5 @@ -479,6 +482,7 @@ scipy==1.14.1 # adjusttext # ase # elementembeddings + # matplotlib-venn # opentsne # pymatgen # pymatviz @@ -500,6 +504,8 @@ setuptools==78.1.1 # mp-api shap==0.46.0 # via smact (pyproject.toml) +shapely==2.1.2 + # via matplotlib-venn six==1.16.0 # via # latexcodec @@ -565,13 +571,10 @@ tenacity==8.2.3 threadpoolctl==3.6.0 # via scikit-learn tomli==2.2.1 ; python_full_version <= '3.11' - # via - # black - # coverage - # pytest - # sphinx + # via coverage tornado==6.5.1 # via + # smact (pyproject.toml) # ipykernel # jupyter-client tqdm==4.67.1 @@ -595,7 +598,6 @@ typing-extensions==4.12.2 # via # smact (pyproject.toml) # beautifulsoup4 - # black # dash # elementembeddings # emmet-core