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 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.

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.

Requirements

Release files for hetbuilder 0.6.75

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for hetbuilder 0.6.75
File	Size	Uploaded
hetbuilder-0.6.75.tar.gz	406.8 kB	Jun 3, 2021	Details

Release files / hetbuilder-0.6.75.tar.gz

Download URL	hetbuilder-0.6.75.tar.gz
Size	406.8 kB
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SHA-256 checksum How to use checksums	`c3fbc8140fd423ea0fc2417443a0e3d749149008f99d18c4de58559dd9914bde`
BLAKE2b-256 checksum How to use checksums	`10a4b433d187a33bf1644c0f32cc8aadd34af15b57bb045e7e5a745bd08b5ed0`
Upload date	Jun 3, 2021
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