https://github.com/ifilot/atom-architect
Visualization and building tool for electronic structure calculations
https://github.com/ifilot/atom-architect
atoms materials-modelling outcar poscar vasp visualization
Last synced: 5 months ago
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Visualization and building tool for electronic structure calculations
- Host: GitHub
- URL: https://github.com/ifilot/atom-architect
- Owner: ifilot
- License: lgpl-3.0
- Created: 2024-06-16T08:50:52.000Z (about 2 years ago)
- Default Branch: master
- Last Pushed: 2026-01-23T20:39:21.000Z (5 months ago)
- Last Synced: 2026-01-24T05:53:27.592Z (5 months ago)
- Topics: atoms, materials-modelling, outcar, poscar, vasp, visualization
- Language: C++
- Homepage:
- Size: 2.57 MB
- Stars: 3
- Watchers: 1
- Forks: 0
- Open Issues: 6
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# Atom Architect
[](https://github.com/ifilot/atom-architect/actions/workflows/windows.yml)
[](https://github.com/ifilot/atom-architect/actions/workflows/linux.yml)
[](https://www.gnu.org/licenses/gpl-3.0)
## 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.
## Downloads
👉 [Download the latest release](https://github.com/ifilot/atom-architect/releases/latest)
## 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
```bash
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.
```bash
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.
```bash
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.
```bash
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
```bash
patch -p1 < snellius.patch
```
Next, compilation is fairly straightforward.
```bash
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:
```bash
export LIBGL_ALWAYS_INDIRECT=0
```