Questions tagged [graphical-user-interface]
For questions about graphical user interface (GUI) which is a form of user interface where the user can interact with a software or a system using interactive visual components, instead of typed commands
13 questions
1 vote
0 answers
84 views
How to read Quantum Espresso output files with BURAI?
I did calculations with Quantum Espresso (QE) on out supercomputer. Now I would like to display QE "external" output files with my locally (Windows) installed BURAI. I tried to rename QE ...
- 458
4 votes
1 answer
381 views
An intuitive GUI for CASTEP instead of Material Studio Visualizer
Would you please suggest intuitive GUI programs for CASTEP instead of Material Studio Visualizer. For the modelling molecules, I use Avogadro and Avogadro2, and for the visualization of crystalline ...
- 115
5 votes
1 answer
585 views
Why does BURAI give the correct output file but wrong graph?
Edit3: HemanthHaridas' answer explained why BURAI gave me the result. However, when I opened the same output file using XCrySDen, I got a completely different result (the correct one). So, even though ...
- 4,931
6 votes
2 answers
3k views
A python compatible GUI chemical drawing library/software
So, I am developing a GUI for a python computational chemistry software (with PyQt5). The Qt part of the GUI will handle running the python software (calling the proper functions with proper arguments ...
- 7,271
6 votes
1 answer
715 views
Free Graphical User Interface to prepare inputs for LAMMPS
Searching the LAMMPS site, I found some software capable to prepare LAMMPS inputs but they are not free and other software to analyze the output. I would like to know other package (with Graphical ...
anon
3 votes
0 answers
128 views
CHARMM-gui creates empty space between LPS-s and terminates while building e. coli outer membrane with peptides above it [closed]
I'm trying to build outer membrane of e. coli with small peptides above it, with CHARMM-GUI. Peptides should be positioned above the membrane, but CHARMM-GUI creates space for them between LPS (...
- 131
21 votes
10 answers
6k views
GUIs for Quantum Chemistry... Where are they?
I have a general and maybe a little silly / funny question. Why don't most CompChem or QuantumChem software have a GUI? SIESTA is trying with Simune as far as I know, but even proprietary software ...
- 1,430
15 votes
3 answers
3k views
How can I use a GUI on a supercomputer?
I am trying to make plots based to VASP simulation results, but I am struggling with how to download so much data from the server. A lot of examples on the internet are taught using the local desktop ...
- 2,287
6 votes
0 answers
132 views
Why does the GUI not run after the installation of FullProf Suite? [closed]
I installed Fullprof_Suite_March2021_Linux64.tgz in Ubuntu 18.04. I also installed "libmotif-common" libraries. But all the GUIs are not opening. Why is ...
- 485
8 votes
1 answer
120 views
Error when using pycotem to index an electron diffraction pattern?
In the pycotem code, this error comes up when using the Diffraction GUI. ...
- 151
15 votes
1 answer
1k views
GUI for DFT calculations
I am a beginner in DFT. Can someone suggest a good DFT software with a GUI for simulating dipole moments and optical absorption spectra in an organic crystal? I have tried the Burai GUI of Quantum ...
- 151
11 votes
2 answers
1k views
How to delete a selection with Avogadro2 (Ubuntu 20.x)?
For reason that I did not understand Avogadro has been phased out of Ubuntu 20.x and the available package Avogadro2 is instead another branch of the package, which ...
- 493
14 votes
3 answers
770 views
Is there a (free) GUI to setup transport calculations using SIESTA?
I am very interested in doing transport calculation with SIESTA. My problem is that it is a little hard for me to understand and setup the input files to be used with TranSIESTA (the module that do ...
anon