LobsterPyGUI

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A graphical user interface for LobsterPy

LobsterPyGUI 최신버젼 다운로드

최종 버전 다운로드 (.zip)

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# LobsterPyGUI 🦞🐍🖥️ 
<img align="right" src="https://quantumchemist.github.io/utils/lpglogo.gif" width="25%" height=auto />

## A graphical user interface for LobsterPy

For an easy start with [LobsterPy](https://github.com/JaGeo/LobsterPy) when you are not familiar with the Linux terminal (yet). 
Only suitable for Linux/GNU systems!

A GUI to handle LOBSTER input and output with LobsterPy. The purpose of this GUI is to help beginners getting familiar with Linux and the cli. That's why the functionalities are kept very simple on purpose and it's only supposed to be used on a Linux/GNU based machine.

# How to use LobsterPyGUI?

Simply [download](https://github.com/QuantumChemist/LobsterPyGUI/releases/download/LobsterPyGUI/lobsterpygui) the `lobsterpygui` binary, copy it to your `Desktop` and change the file permissions to make the binary executable:

First,
```bash
cp $HOME/Downloads/lobsterpygui $HOME/Desktop
```

Then,
```bash
chmod u+x lobsterpygui 
```

And then you can simply run LobsterPyGUI by double-clicking the binary. With `Open...` you can navigate to the directory with your LOBSTER calculation where you want to use LobsterPy.

# Example

[<img align="center" src="https://quantumchemist.de/utils/pics/lpg.png" width="100%" height=auto />](https://github.com/QuantumChemist/LobsterPyGUI)

When you open lobsterpygui, navigate to your calculation run, and e.g. click on `Plot LOBSTER DOS` it will execute the command `lobsterpy plot-dos` in the background using the lobsterpy-internal plotters. It will also print the standard output (std out)  and errors (std err) of any command in the GUI.

# How to cite LOBSTER and LobsterPy?

Please cite [LOBSTER](https://schmeling.ac.rwth-aachen.de/cohp/index.php?menuID=4), [LobsterPy](https://joss.theoj.org/papers/10.21105/joss.06286), [pymatgen](https://github.com/materialsproject/pymatgen), and [ChemEnv](https://doi.org/10.1107/S2052520620007994) properly.

You can find more information on the fundamental functionality of LOBSTER in [*J. Comput. Chem.*](https://doi.org/10.1002/jcc.26353) **2020**, *41*, 1931–1940, and the methodology of the automatic analysis of LobsterPy in [*ChemPlusChem*](https://doi.org/10.1002/cplu.202200123) **2022**, *87*, e202200123.

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