Installation

Install with pip

To install abtem with pip run:

pip install abtem

This installs abtem with its strict dependencies (see below); some functionality requires additional actions.

For a development installation:

git clone https://github.com/jacobjma/abTEM
cd abtem
pip install -e .

GPU calculations (CUDA only)

GPU calculations with abTEM require CUDA Toolkit and CuPy.

Download and install CUDA toolkit 11 from NVIDIA’s website. On Windows, you may be prompted to install Visual Studio for some features, but this is not required to use abTEM.

Install CuPy from pip:

pip install cupy-cuda*

where * should be substituted for the CUDA Toolkit version. See CuPy’s installation guide for details.

DFT potentials with GPAW (optional)

abTEM can simulate bond-sensitive GPAW can be installed from pip (note that GPAW is not officially supported on Windows):

pip install GPAW

See GPAW’s installation guide for more details.

Install with Anaconda

The recommended installation for abTEM uses the Anaconda python distribution. First, download and install Anaconda. Then open a terminal (on Windows use the Anaconda prompt) and run:

conda update conda
conda create --name abtem python=3.8
conda activate abtem
pip install abtem

This creates a new virtual environment and installs abtem into it.

Install CUDA toolkit and CuPy

Once the CUDA driver is correctly set up, you can install CuPy from the conda-forge channel:

conda install -c conda-forge cupy

and conda will install pre-built CuPy and most of the optional dependencies for you, including CUDA toolkit.

Install Jupyter and add the IPython kernel

To be able to use the conda environment in a Jupyter Notebook, you have to install IPython kernel:

conda install jupyter
conda install -c anaconda ipykernel
python -m ipykernel install --user --name=abtem

Dependencies

Strict dependencies:

Only for GPU calculations:

Only for DFT potentials with GPAW:

Only for interactive graphical interfaces:

Only for testing: