Skip to main content
11 votes

Installing Quantum ESPRESSO on an Apple M1 processor possible?

I was able to replicate your output on a Macbook Pro M1. Therefore, at the moment running ./configure followed by make all is ...
Disidrosi's user avatar
  • 111
7 votes

Generating SIESTA FDF File from xyz or vasp?

You can use the sisl code to convert and manage fdf files. Say reading the xyz file and converting this to the appropriate fdf ...
nickpapior's user avatar
  • 3,326
7 votes

Is there a software that can calculate collision cross-sections involving molecules with several atoms?

iMos iMos is Ion Mobility Software based on MATLAB parallelized code that can model Collisional Cross-Section. Tool is available for macOS, Linux and Windows and developed by Carlos Larriba-Andaluz. ...
Dmitry Eremin's user avatar
6 votes

Generating SIESTA FDF File from xyz or vasp?

You can use OpenBabel to convert between several formats: ...
Camps's user avatar
  • 23.3k
5 votes

Installing Quantum ESPRESSO on an Apple M1 processor possible?

It looks like Quantum Espresso is available through conda-forge which will be helpful. Conda Forge has worked to migrate many packages to ...
Geoff Hutchison's user avatar
5 votes

Generating SIESTA FDF File from xyz or vasp?

Another option is c2x which supports both Siesta and Vasp, amongst others, and has Mac binaries for download. [Declaration of interest: I wrote c2x.] c2x --fdf POSCAR out.fdf etc. Converting from xyz ...
Michael Rutter's user avatar
4 votes

Installing Quantum ESPRESSO on an Apple M1 processor possible?

I found that the highest voted answer solution works, but it is missing an important step. Before even installing homebrew, you should setup the rosetta emulator in your terminal app. The details are ...
kayahans's user avatar
4 votes

How to set up a local server for iQmol on macOS?

I do not think the server setup is the problem per se. By default, IQmol is setup to submit jobs to a server that is owned by Q-Chem and those jobs are time-limited at 5-10 min. (The precise limit ...
John Herbert's user avatar
3 votes
Accepted

How to install pre-compiled Gaussian16 (Rev.A.03) and blurred font of GaussView6 on ARM Mac

Solution was to change shell to bash for the installation and then, if one wants, may return to zsh. I did and this didn't affect G16. It is still working. Regarding blurred font, I forward answer ...
farmaceut's user avatar
  • 556
2 votes

Generating SIESTA FDF File from xyz or vasp?

I use SIESTA regularly so I'll tell you the way I do it. You can use sisl as @nickpapior proposed, so I will give you a different alternative. Using the program <...
Carlos Andrés del Valle's user avatar
1 vote

How to install the optional LAMMPS package DPD-REACT in MacOS?

The OP has figured out the answer to the question: "Hello , yes I wanted to install a package of Lammps after installing the LAMMPS. I figured it out. Tyberius answer helped me" based on a ...

Only top scored, non community-wiki answers of a minimum length are eligible