Which Linux distribution is best for Matter Modeling?

OpenSUSE

It is oriented both to desktop and to servers. It has a large collection of software repositories for scientific computing in general (you can have all of GCC 7, 9, 10, 11 at the same time, module system for different versions of MPI libraries, CAD, CFD,...) and even for matter modelling in particular (GROMACS, LAMMPS, Quantum ESPRESSO, etc.).

It supports both KDE and Gnome equally (and some more). It can be updated without re-install or one can even use the continuously-updated Tumbleweed version.

Clear Linux

I think that if you need performance Clear Linux is the best choice. It's a distribution created by Intel but give also the best performance also with PC with AMD CPU respect to other distributions. Look at phoronix.com for benchmark.

Quantum Mobile Virtual Machine

Disclaimer: Not exactly a Linux Distibution but a Virtual Machine (VM)

Quantum Mobile is a virtual machine for computational materials science.The VM is based on Ubuntu 18.04.4 LTS with VirtualBox 6.1.4.

It comes with simulation codes - BigDFT, cp2k, fleur, Quantum ESPRESSO, Siesta, Wannier90, yambo, together with AiiDA and the AiiDA lab jupyter environment.

Tools included -

• Atomistic - xcrysden, jmol, cif2cell, ase, pymatgen, seekpath, spglib, pycifrw

• Visualization - grace, gnuplot, matplotlib, bokeh, jupyter

• Simulation environment - slurm, OpenMPI, FFT/BLAS/LAPACK, gcc, gfortran, singularity

VigyaanCD

As a historic note, I found an example of a effort in this direction, in the past. A modified KNOPPIX targeted at molecular modeling with Gamess-US. It was called the VigyaanCD. Unfortunately it appears to be a defunct project by now. It was released in 2005 and I could not find any updates since then. The Gamess site has the following description:

GAMESS, Vigyaan CD (obsolete):

This is a bootable CD, containing a 2005-vintage version of GAMESS. This CD, from the Vigyaan project, is a live Linux CD containing all the required software to boot the computer, and run a standard, but now quite old, version of GAMESS, Avogadro-GMS, GTK-GAMESS and other useful software. Tutorials are also available on this CD. Note, this CD does not require compilation of GAMESS. More information about the CD can be found on the Vigyaan web site. If you encounter any problems with this CD, please do not send email to Mike or our Webmaster, instead send it to Pratul Agarwal.

Perhaps someone will bring it back from the dead, someday.

Ubuntu

For your workstation or laptop the best linux distribution is Ubuntu. Many of the recommendations here, like CentOS, are great for servers, but you might also have a laptop or desktop computer that you use for developing your code and running simulations. Ubuntu has gone much further than other linux distributions in developing a consumer-grade user interface. It's the only linux distribution that comes close to being a user-friendly desktop operating system in the same way as Mac OS or Windows. It's broad user base also means that little things are more likely to work, like your wifi, or your laptop going to sleep when you close the lid.

Fedora

Susi Lehtola's answer makes some good points, and I will elaborate on two of them:

• The Linux distributions mentioned in your question, which cater to specific communities (e.g. Scientific Linux for particle physics, MathLibre for math, Kali Linux for cybersecurity) are descendants of much more widely-known distributions, so they are not acutely different from what a lot of people are already familiar with using. Susi mentioned that Scientific Linux is a descendant of Red Hat, and I'll add to that by saying that both MathLibre and Kali are direct descendants of KNOPPIX, which descended from Debian between 2001-2002, a few years before Ubuntu descended from Debian. So of the three distributions you mentioned: 2 are very closely related to Debian/Ubuntu, and 1 is very closely related to RedHat/CentOS/Fedora. This would likely also be the case with anything else catering specifically to matter modeling.
• "If the distribution has a contributor who needs package X for their interests, it's highly likely that the distribution's package X is up to date and includes all features." In light of this, since Susi has been a packager for Fedora for over a decade and packaged OpenMOLCAS, PyQuante, Psi4, PySCF, linint, libxc, and whatever else (he can edit this if there's more!) for Fedora, then Matter Modelers might find Fedora/RedHat/CentOS to be convenient since so many of our workhorses have already been packaged for Fedora.

To focus this answer on just one Linux distribution, out of the Fedora/RedHat/CentOS family, I picked Fedora because:

• It's free. (Red Hat Enterprise Linux comes with official support, but costs money).
• It caters to desktop users. (CentOS is also free, but it caters more to servers, so it misses a lot of the packages for desktop use, so the Fedora user community is more likely to grow to a much larger size; Fedora also caters a bit to servers and cloud computing, so it's versatile in that way).
• It's updated frequently. (CentOS and RHEL are preferred for servers because they are very stable and well-tested, but this is accomplished by not updating the all the latest packages).
• The people I've met that use Fedora, are extremely enthusiastic about it (so the even if the number of users is not the biggest, the users love Fedora, will continue to promote and develop Fedora, and won't leave Fedora any time soon), and also very welcoming for others to joint the community.
• There's about 1.5 million users, including the inventor of Linux: Linus Torvalds.

Drawbacks:

• I mentioned Fedora because your comments suggested to me that you were looking for something for your personal computer. Most matter modeling calculations are done on servers though, and that's when CentOS is used more commonly, largely because it's more stable and tested than Fedora, and the latest fancy packages for which you would want Fedora on your desktop, are not usually needed on a server.
• As a desktop OS, Fedora still has a much smaller user community than Ubuntu which has an estimated 20 million users. Having too large a user community also leads to some disadvantages to Ubuntu, but they have an entire StackExchange site of their own, so when troubleshooting you might get an answer faster, and also I personally have found it helpful when giving talks at other universities (using my own laptop) that people at the host university that needed to help me with something, or wanted to set me up to use their printer, were familiar with my Ubuntu OS.

Scientific Linux is a rebuild of Red Hat Enterprise Linux. It started out before the CentOS project really took off. Nowadays CentOS is officially supported by Red Hat, but Scientific Linux still exists on its own.

Since both CentOS and Scientific Linux are just rebuilds of RHEL, all three should be binary compatible, and you should be able to use the same software repositories for all three.

The Fedora project is where development of RHEL happens, and the Fedora project also ships software for RHEL releases that haven't been included in the official Red Hat package selection. There is a fair number of matter modeling packages in the Fedora Extra Packages for Enterprise Linux (EPEL) repositories.

However, the problem with RHEL is that since the distribution is "stable", with the current pace of development the system packages quickly become outdated. The widest and most up to date selection is within Fedora, which aims at a new stable release every 6 months.

IMNSHO there are only two distributions that can be considered at earnest for general usage: Debian/Ubuntu, and Fedora/Red Hat (and its clones like Scientific Linux and CentOS), since they are the most widely used and offer by far the widest software selections. (Knoppix is a live CD version of Debian.)

In my personal experience the Debian world tends to lag a bit behind, but it should be noted I am not impartial: I've been packaging for Fedora/Red Hat for over a decade, by addressing any deficiencies wherever I've noticed them; this is why my needs are best served by Fedora and Red Hat.

In any case, the situation dependends highly on the package and its maintainer. If the distribution has a contributor who needs package X for their interests, it's highly likely that the distribution's package X is up to date and includes all features. If not, then it might be that X is not included in the distro, or that the version of X is super old...

There isn't a silver bullet for this, so in my humble opinion there isn't a "best" Linux distribution for this. Just as Kali is not "the best" for security and Scientific Linux is also not advertised as the "best" for HEP. They are just good enough alternatives that tackle some issues that may seem helpful for many users, such as including many things and not having to install them by hand.

Personally, I tend to use popular big distributions, that I know are well documented and won't cease to exist anytime soon. Any Linux distribution could be used for Matter Modelling. The features of the software and tools for Modelling are independent of the choice of distribution (in general). Also take into account that a lot of Matter Modelling involves generic tools that are not specific for the area (shell, modern python versions, up-to-date BLAS libraries, etc.).

CAELinux

(to simulate continuous material)

CAELinux's official page states:

Based on the open-source CAD/CAM software such as Freecad, LibreCAD, PyCAM and Slic3r and CAE softwares like Salomé, Code_Aster, Code_Saturne, Calculix, OpenFOAM and Elmer , you can design your CAD geometry, perform multiphysics simulations to optimize your design, generate G-code for prototyping with 3D printing & milling, and even develop your own PCBs & microcontroller based electronic circuits for automation.