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>
This commit is contained in:
Antoine
2025-11-26 16:45:54 -05:00
parent a005a4a98a
commit 8ee031342a
2 changed files with 84 additions and 7 deletions

View File

@@ -14,6 +14,8 @@
name: atomizer
channels:
- pytorch
- nvidia
- pyg
- conda-forge
- defaults
@@ -41,7 +43,19 @@ dependencies:
# FEA/Nastran Parsing
# ============================================================================
- h5py>=3.0.0
- pip
# ============================================================================
# Neural Network / AtomizerField
# ============================================================================
# PyTorch with CUDA support
- pytorch>=2.0.0
- pytorch-cuda=12.1
# PyTorch Geometric for Graph Neural Networks
- pyg>=2.3.0
# TensorBoard for training visualization
- tensorboard>=2.13.0
# ============================================================================
# Web Framework (Dashboard/API)
@@ -67,6 +81,7 @@ dependencies:
# ============================================================================
# pip-only packages (not available in conda)
# ============================================================================
- pip
- pip:
# Nastran file parser (numpy<2 constraint is handled above)
- pyNastran>=1.4.0,<1.5.0
@@ -79,11 +94,10 @@ dependencies:
# ============================================================================
#
# 1. Verify installation:
# python -c "import optuna; import pyNastran; print('All imports OK')"
# python -c "import optuna; import pyNastran; import torch; print('All imports OK')"
#
# 2. For NX integration, ensure NX Python stubs are accessible:
# 2. Check GPU:
# python -c "import torch; print(f'CUDA: {torch.cuda.is_available()}')"
#
# 3. For NX integration, ensure NX Python stubs are accessible:
# See config.py for NX_PYTHON_STUBS path
#
# 3. For AtomizerField neural surrogates, install PyTorch and torch-geometric separately:
# conda install pytorch pytorch-cuda=12.1 -c pytorch -c nvidia
# pip install torch-geometric tensorboard