todo

• ensure ipykernel and jupyter are not in the deepnote version
• add autoprint tree
• find rich colors
• update wandb naming
• add lightning
• add accelerate
• check grads

Install instructions

pip3 install torch --index-url https://download.pytorch.org/whl/cu118 pip3 install wandb simple-slurm paramiko notebook ipykernel matplotlib optree torch-tb-profiler prettytable accelerate optuna pyscf torch-optimizer rich pydantic["dotenv"] loguru tabulate

Resources

• pyscf extensions

install python 3.10.10 make sure python version is 3.10.10

python --version
which python

install poetry

curl -sSL https://install.python-poetry.org | python3 -

install poetry from project root dir

poetry install

launch jupyter notebook from project root dir

jupyter notebook

requirements

• links to important sources (packages and information)
• notes for important / not important

wapnet

• https://www.overleaf.com/3176229543wpvhbsxvhrgx

tutorial (attempt number 3/4)

• 09.05.23 Tuesday 14:00 - 15:30
• Invitees: Bardi
• 22.05.23 Monday 09:00 - 10:00 # tbd

setup

install python 3.10.10

install poetry

poetry install

launch jupyter notebook

jupyter notebook