Questions tagged [apple-operating-system]

Questions related to macOS / iOS.

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18 votes
1 answer
415 views

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

I'm trying to set up iQmol as a tool to submit calculations to Q-Chem on our lab machines to make access to it easier for OChem students. Unfortunately, it is not working properly "from the box&...
Dmitry Eremin's user avatar
12 votes
1 answer
601 views

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

What software currently can be accessibly used to calculate collision cross section using the geometries obtained from DFT? In my case, Q-Chem is used for geometry optimization. The goal is to compute ...
Dmitry Eremin's user avatar
10 votes
3 answers
4k views

Installing Quantum ESPRESSO on an Apple M1 processor possible?

I'm attempting to make QEspresso's pw program on a new 2021 MacBook Air, which has an M1 processor. While ./configure does not throw any errors, running 'make pw' fails with the following output: <...
Paul Eugenio's user avatar
10 votes
4 answers
1k views

Generating SIESTA FDF File from xyz or vasp?

I was using SIESTA, and just learning the program in general, however, was having trouble finding a suitable way to automatically generate FDF files, I understand this can be done manually, and have ...
Shad0w7's user avatar
  • 373
6 votes
0 answers
561 views

LAMMPS fix print function [closed]

First of all, I'm very new to LAMMPS so I'm sorry if my question is trivial. I'm trying to model a gas of atoms that float in a square box, they obey an NVE integration and only feel a shifted Lennard-...
Luca Dordoni's user avatar
4 votes
1 answer
342 views

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

I wish to know whether someone here was able to install Gaussian16 on Mac computer with ARM processor? According to the instructions, UNIX environment variables shall be added either to tcsh or bash ...
farmaceut's user avatar
  • 556
4 votes
1 answer
138 views

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

I have installed LAMMPS on my mac-pro (OS Monetery), using this. I installed Homebrew and then LAMMPS. I need to install DPD-REACT package. I tried ...
Delaram Nematollahi's user avatar
4 votes
0 answers
62 views

How to load xcrysden GUI in OSX after installing through Macports?

I am using MacOS Ventura, and would like to use xcrysden to visualize my Quantum espresso input and output files. For that, I have installed xcrysden on using Macports. But I am not able to laod the ...
rahman62's user avatar
  • 143
3 votes
0 answers
33 views

Problem with installation of Multiwell Software package and open mpi [closed]

I'm trying to install Multiwell including Thermo. The manual says under 1.4. that I have to install openmpi before. So I followed the instructions from the multiwell manual but get an error at 8.) &...
Andrea's user avatar
  • 856
3 votes
0 answers
777 views

Installation of GaussView on Linux Ubuntu 20.04.2 ARM [closed]

Has someone made some experience with installing GaussView for Linux on an Ubuntu ARM64 virtuelle maschine? I work with an Mac M1 Chip MacBook Pro and GaussView is the only program I need to run on ...
Andrea's user avatar
  • 856
2 votes
0 answers
53 views

GaussView and iMac [closed]

I'm planning to purchase GaussView and install it on iMacs. Apple is known for messing up apps when it makes upgrades. I used GaussView a while ago and have not followed updates on these issues. Are ...
ziulfer's user avatar
  • 231