Add scripts to install virtual environments with different dependenci…

…es: full, minimal, materials and molecules. All with Python 3.10, CUDA 11.8 and PyTorch 2.0.1

mila/setup/setupenv_full_py3.10_cu11.8_torch2.0.1.sh

@@ -0,0 +1,43 @@
+#!/bin/bash
+# Installs a virtual environment with cuda torch
+#
+# Arguments
+# $1: Environment name
+# 
+### Load modules (Python and CUDA) ###
+module --force purge
+module load python/3.10
+module load cuda/11.8
+#
+### Make and activate environment ###
+if [ ! -d "$1" ]; then
+    python -m virtualenv $1
+
+fi
+source $1/bin/activate 
+#
+### Core packages ###
+# Update pip
+python -m pip install --upgrade pip
+# Force install six and appdirs to avoid issues
+pip install --ignore-installed six appdirs
+# Install PyTorch family, including torch-geometric and optional dependencies (for molecules, trees, etc.)
+# See: https://pytorch.org/
+# See: https://pytorch-geometric.readthedocs.io/en/latest/install/installation.html
+python -m pip install torch==2.0.1 --index-url https://download.pytorch.org/whl/cu118
+python -m pip install pyg-lib torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric -f https://data.pyg.org/whl/torch-2.0.1+cu118.html
+# Requirements to run
+python -m pip install numpy pandas scikit-learn hydra-core tqdm torchtyping matplotlib
+#
+### Conditional requirements ###
+# wandb: for logging onto WandB
+python -m pip install wandb
+# pymatgen, pyxtal: for the crystal environments
+python -m pip install pymatgen pyxtal
+# torchani and RDKit for molecules, tree, etc.
+python -m pip install torchani rdkit
+# DGL (see https://www.dgl.ai/pages/start.html) - giving problems
+python -m pip install dgl dglgo -f https://data.dgl.ai/wheels/cu118/repo.html
+python -m pip install dglgo -f https://data.dgl.ai/wheels-test/repo.html
+### Dev packages ###
+python -m pip install black flake8 isort pylint ipdb jupyter pytest pytest-repeat

mila/setup/setupenv_materials_py3.10_cu11.8_torch2.0.1.sh

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+#!/bin/bash
+# Installs a virtual environment with cuda torch
+#
+# Arguments
+# $1: Environment name
+# 
+### Load modules (Python and CUDA) ###
+module --force purge
+module load python/3.10
+module load cuda/11.8
+#
+### Make and activate environment ###
+if [ ! -d "$1" ]; then
+    python -m virtualenv $1
+
+fi
+source $1/bin/activate 
+#
+### Core packages ###
+# Update pip
+python -m pip install --upgrade pip
+# Force install six and appdirs to avoid issues
+pip install --ignore-installed six appdirs
+# Install PyTorch
+# See: https://pytorch.org/
+python -m pip install torch==2.0.1 --index-url https://download.pytorch.org/whl/cu118
+# Requirements to run
+python -m pip install numpy pandas scikit-learn hydra-core tqdm torchtyping matplotlib
+#
+### Conditional requirements ###
+# wandb: for logging onto WandB
+python -m pip install wandb
+# pymatgen, pyxtal: for the crystal environments
+python -m pip install pymatgen pyxtal
+### Dev packages ###
+python -m pip install black flake8 isort pylint ipdb jupyter pytest pytest-repeat

mila/setup/setupenv_minimal_py3.10_cu11.8_torch2.0.1.sh

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+#!/bin/bash
+# Installs a virtual environment with cuda torch
+#
+# Arguments
+# $1: Environment name
+# 
+### Load modules (Python and CUDA) ###
+module --force purge
+module load python/3.10
+module load cuda/11.8
+#
+### Make and activate environment ###
+if [ ! -d "$1" ]; then
+    python -m virtualenv $1
+
+fi
+source $1/bin/activate 
+#
+### Core packages ###
+# Update pip
+python -m pip install --upgrade pip
+# Force install six and appdirs to avoid issues
+pip install --ignore-installed six appdirs
+# Install PyTorch
+# See: https://pytorch.org/
+python -m pip install torch==2.0.1 --index-url https://download.pytorch.org/whl/cu118
+# Requirements to run
+python -m pip install numpy pandas scikit-learn hydra-core tqdm torchtyping matplotlib
+### Dev packages ###
+python -m pip install black flake8 isort pylint ipdb jupyter pytest pytest-repeat

mila/setup/setupenv_molecules_py3.10_cu11.8_torch2.0.1.sh

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+#!/bin/bash
+# Installs a virtual environment with cuda torch
+#
+# Arguments
+# $1: Environment name
+# 
+### Load modules (Python and CUDA) ###
+module --force purge
+module load python/3.10
+module load cuda/11.8
+#
+### Make and activate environment ###
+if [ ! -d "$1" ]; then
+    python -m virtualenv $1
+
+fi
+source $1/bin/activate 
+#
+### Core packages ###
+# Update pip
+python -m pip install --upgrade pip
+# Force install six and appdirs to avoid issues
+pip install --ignore-installed six appdirs
+# Install PyTorch family, including torch-geometric and optional dependencies (for molecules, trees, etc.)
+# See: https://pytorch.org/
+# See: https://pytorch-geometric.readthedocs.io/en/latest/install/installation.html
+python -m pip install torch==2.0.1 --index-url https://download.pytorch.org/whl/cu118
+python -m pip install pyg-lib torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric -f https://data.pyg.org/whl/torch-2.0.1+cu118.html
+# Requirements to run
+python -m pip install numpy pandas scikit-learn hydra-core tqdm torchtyping matplotlib
+#
+### Conditional requirements ###
+# wandb: for logging onto WandB
+python -m pip install wandb
+# torchani and RDKit for molecules, tree, etc.
+python -m pip install torchani rdkit
+# DGL (see https://www.dgl.ai/pages/start.html) - giving problems
+python -m pip install dgl dglgo -f https://data.dgl.ai/wheels/cu118/repo.html
+python -m pip install dglgo -f https://data.dgl.ai/wheels-test/repo.html
+### Dev packages ###
+python -m pip install black flake8 isort pylint ipdb jupyter pytest pytest-repeat