structurng repo

pyproject.toml

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+# Choosing a build backend:
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "ThermalSolver"
+version = "0.0.1"
+description = "Thermal conduction surrogate model"
+readme = "README.md"
+requires-python = ">=3.9"
+license = { file = "LICENSE" }
+authors = [    
+    {name = "Filippo Olivo", email = "filippo.olivo@sissa.it"}
+]
+dynamic = ["dependencies"]
+
+[tool.setuptools.packages.find]
+include = ["ThermalSolver*"]
+exclude = ["scripts", "tests", "shell", "experiments"]
+
+[tool.setuptools.dynamic]
+dependencies = { file = ["requirements.txt"] }
+
+[project.optional-dependencies]
+dev = ["black @ git+https://github.com/psf/black", "pytest"]
+
+[tool.black]
+line-length = 80
+
+[tool.isort]
+profile = "black"

requirements.txt

@@ -0,0 +1,62 @@
+aiohappyeyeballs==2.6.1
+aiohttp==3.12.15
+aiosignal==1.4.0
+attrs==25.3.0
+certifi==2025.8.3
+charset-normalizer==3.4.3
+datasets==4.1.1
+dill==0.4.0
+filelock==3.19.1
+frozenlist==1.7.0
+fsspec==2025.9.0
+hf-xet==1.1.10
+huggingface-hub==0.35.0
+idna==3.10
+Jinja2==3.1.6
+lightning==2.5.5
+lightning-utilities==0.15.2
+MarkupSafe==3.0.2
+mpmath==1.3.0
+multidict==6.6.4
+multiprocess==0.70.16
+networkx==3.5
+numpy==2.3.3
+nvidia-cublas-cu12==12.8.4.1
+nvidia-cuda-cupti-cu12==12.8.90
+nvidia-cuda-nvrtc-cu12==12.8.93
+nvidia-cuda-runtime-cu12==12.8.90
+nvidia-cudnn-cu12==9.10.2.21
+nvidia-cufft-cu12==11.3.3.83
+nvidia-cufile-cu12==1.13.1.3
+nvidia-curand-cu12==10.3.9.90
+nvidia-cusolver-cu12==11.7.3.90
+nvidia-cusparse-cu12==12.5.8.93
+nvidia-cusparselt-cu12==0.7.1
+nvidia-nccl-cu12==2.27.3
+nvidia-nvjitlink-cu12==12.8.93
+nvidia-nvtx-cu12==12.8.90
+packaging==25.0
+pandas==2.3.2
+propcache==0.3.2
+psutil==7.1.0
+pyarrow==21.0.0
+pyparsing==3.2.5
+python-dateutil==2.9.0.post0
+pytorch-lightning==2.5.5
+pytz==2025.2
+PyYAML==6.0.2
+requests==2.32.5
+setuptools==78.1.1
+six==1.17.0
+sympy==1.14.0
+torch==2.8.0
+torch-geometric==2.6.1
+torchmetrics==1.8.2
+tqdm==4.67.1
+triton==3.4.0
+typing_extensions==4.15.0
+tzdata==2025.2
+urllib3==2.5.0
+wheel==0.45.1
+xxhash==3.5.0
+yarl==1.20.1