feat: Update environment.yml with PyTorch and add installation guide
- environment.yml: Added PyTorch with CUDA 12.1, PyG (torch-geometric), and TensorBoard for neural network training - INSTALL_INSTRUCTIONS.md: Step-by-step guide for installing Miniconda and setting up the Atomizer environment 🤖 Generated with [Claude Code](https://claude.com/claude-code) Co-Authored-By: Claude <noreply@anthropic.com>
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@@ -14,6 +14,8 @@
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name: atomizer
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channels:
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- pytorch
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- nvidia
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- pyg
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- conda-forge
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- defaults
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@@ -41,7 +43,19 @@ dependencies:
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# FEA/Nastran Parsing
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# ============================================================================
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- h5py>=3.0.0
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- pip
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# ============================================================================
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# Neural Network / AtomizerField
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# ============================================================================
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# PyTorch with CUDA support
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- pytorch>=2.0.0
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- pytorch-cuda=12.1
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# PyTorch Geometric for Graph Neural Networks
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- pyg>=2.3.0
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# TensorBoard for training visualization
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- tensorboard>=2.13.0
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# ============================================================================
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# Web Framework (Dashboard/API)
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@@ -67,6 +81,7 @@ dependencies:
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# ============================================================================
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# pip-only packages (not available in conda)
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# ============================================================================
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- pip
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- pip:
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# Nastran file parser (numpy<2 constraint is handled above)
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- pyNastran>=1.4.0,<1.5.0
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@@ -79,11 +94,10 @@ dependencies:
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# ============================================================================
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#
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# 1. Verify installation:
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# python -c "import optuna; import pyNastran; print('All imports OK')"
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# python -c "import optuna; import pyNastran; import torch; print('All imports OK')"
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#
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# 2. For NX integration, ensure NX Python stubs are accessible:
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# 2. Check GPU:
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# python -c "import torch; print(f'CUDA: {torch.cuda.is_available()}')"
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#
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# 3. For NX integration, ensure NX Python stubs are accessible:
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# See config.py for NX_PYTHON_STUBS path
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#
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# 3. For AtomizerField neural surrogates, install PyTorch and torch-geometric separately:
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# conda install pytorch pytorch-cuda=12.1 -c pytorch -c nvidia
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# pip install torch-geometric tensorboard
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