Practical exercises for atomistic simulation utilizing ASE
make sure to be in the folder of your project
for setting up the environment use:
python3 -m venv create env
then to enter the environment:
source env/bin/activate
after this install packages (as listed in the requirements.txt file)
pip install -r requirements.txt
if conda is used:
to set up the environment use conda - start with
conda env create --name atomistic --file=environment.yml
conda activate atomistic
if work has been done adding new packages, etc. changing the environment use
conda env export > environment.yml
to update .yml
the python files are associated with different Tasks in the Problem Statement
minimize_energy.py -> Task 3.2
elastic_constants.py -> Task 3.5