Builds 2D heterostructure interfaces via coincidence lattice theory.
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.
$ sudo apt update && sudo apt install -y build-essential git pip cmake python3-dev python3-tk pybind11-dev libsymspg-dev
$ git clone https://github.com/hongyi-zhao/hetbuilder.git && cd hetbuilder
$ pyenv shell 3.11.1
$ pyenv virtualenv hetbuilder
$ pyenv shell hetbuilder
$ pip install -r requirements.txt
$ pip install . Download or clone the github repository. Then, cd to the repository and
$ pip install -r requirements.txt
$ mkdir build
$ cd build
$ cmake .. && make
$ cp hetbuilder_backend.*.so ../hetbuilder/
$ cd .. && pip install -e .The installation exposes a multi-level typer CLI utility called hetbuilder:
$ hetbuilder --helpThe build utility is fully implemented.
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.
$ cd tests
$ hetbuilder build -t0.15 graphene.xyz MoS2_2H_1L.xyzThis should open a matplotlib interface looking like this:
Documentation is available at Read the Docs.
Tests can be run in the project directory with
$ pytest -v testsIf you use this tool, please cite 10.5281/zenodo.4721346.