Atom Architect

Purpose

Atom Architect is a VASP visualization and structure building tool. Its unique feature is that atom placement is conducted in a relative fashion, i.e. with respect to the existing atomic structure. This is especially useful for catalysis purposes where atoms are typically placed at e.g. bridge, threefold or fourfold sites.

Features

• Construction of VASP POSCAR files.
• Analysis of geometry optimization, frequency analysis and nudged elastic band calculations.

Downloads

💾 Download the latest release

Screenshot

Compilation

Windows

Compilation for Windows is most easily done by installing Qt Creator and loading the project file atom-architect.pro.

Linux Debian / Ubuntu

Qt5

Start by installing all the required dependencies

sudo apt update && sudo apt install -y \
qtbase5-dev \
libqt5charts5-dev \
libgl1-mesa-dev \
build-essential \
libglm-dev \
libeigen3-dev \
cmake

Create a new build folder, go to this folder, create the compilation and start the compilation.

mkdir build
cd build
cmake ../
make -j

This will generate the compilation scripts and compile Atom Architect. You can use Atom Architect by running ./atom_architect in your build folder. If you wish to install Atom Architect on your system, you can run in your build folder the following command.

sudo cp -v ./atom_architect /usr/local/bin/atom_architect

Snellius

To compile for the Snellius infrastructure, we need to apply a small patch and load the modules that contains the libraries.

module load 2023 \
Qt5/5.15.10-GCCcore-12.3.0 \
GLM/0.9.9.8-GCCcore-12.3.0 \
Eigen/3.4.0-GCCcore-12.3.0

and apply the patch

patch -p1 < snellius.patch

Next, compilation is fairly straightforward.

mkdir build
cd build
cmake ../
make -j

Common problems

I have troubles running Atom Architect remotely via MobaXterm.

Try to enable direct rendering by setting the following environmental variable:

export LIBGL_ALWAYS_INDIRECT=0