Ideas

• [] Predict phDOS, pDOS, phonon frequency spectra of HEA such as CoCrFeMnNi
• [] Predict thermal, phonon, and dielectric properties
• [] Look into Reducing Tensor Products into irreps -> HOSVD, tensor network representation

Technical details

Required tools: conda, conda-lock, poetry

Do this once (create and activate the environment)

conda-lock install --name YOURENV linux-64.conda.lock
conda activate YOURENV
make init

Do this happily ever after (Update the environment)

# Re-generate Conda lock file(s) based on environment.yml
conda-lock -f environment.yml -p linux-64 -k explicit --filename-template "linux-64.conda.lock"
# Update Conda packages based on re-generated lock file
conda update --file linux-64.conda.lock
# Update Poetry packages and re-generate poetry.lock
poetry lock --no-update
poetry install