Hetbuilder - builds heterostructure interfaces¶
Builds 2D heterostructure interfaces via coincidence lattice theory.
Installation¶
Build-time dependencies¶
Requires a C++17 compiler and cmake.
It is also recommended to preinstall spglib and pybind11. Otherwise, these will be built during the installation from the submodules.
Installing with Anaconda¶
Create a clean conda environment:
conda env create -n hetbuilder python=3.9
Then install the build-time dependencies first:
conda install -c conda-forge cxx-compiler git pip cmake spglib pybind11
Then, you can install the project from pip:
pip install hetbuilder
If that does not work, try directly installing from git:
pip install git+https://github.com/romankempt/hetbuilder.git
Installing with pip¶
PyPI does not provide the library files of spglib. These will be built from the submodules at installation time, which might be time-consuming.
On Unix, you can install a cxx-compiler with:
sudo apt install build-essential
First steps¶
The installation exposes a multi-level typer CLI utility called hetbuilder:
hetbuilder --help
The build utility exposes the results interactively via a matplotlib GUI.
You can use any ASE-readable structure format to specify the lower and upper layer. They should be recognizable as two-dimensional, e.g., by having a zero vector in the z-direction.
hetbuilder build graphene.xyz MoS2.cif
This should open a matplotlib interface looking like this:
Documentation¶
Documentation is available at Read the Docs.
Testing¶
Tests can be run in the project directory with
pytest -v tests
Citing¶
If you use this tool, please cite 10.5281/zenodo.4721346.