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As is well known, the compilation and ./configure stage is the most tricky part in installing QE. As it depends on the environment of the operating system and the availability of many auxiliary packages. So my question is if there are pre-compiled QE in which I can directly run my calculations?

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    $\begingroup$ If pranabdas.github.io/espresso/setup/install is anything to go by, then yes, it should be possible to install directly from the package manager on at least some Linux distros. $\endgroup$
    – Anyon
    Commented Aug 14, 2022 at 20:50
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    $\begingroup$ In my experience, the ./configure part of QE is quite straightforward now (unless you're changing the default setup, in which case you should know what you're doing and a pre-complied package won't do it anyway). The default non-trivial dependencies are included in the QE package. Also, pre-complied code will always have inferior performance than your own compilation because of the generalizations that have to be made. With (open-source) scientific software, it's always best to compile it on your own, and trust me, QE is an easy compilation compared to 75% of other scientific codes around. $\endgroup$
    – Neinstein
    Commented Aug 15, 2022 at 8:15

3 Answers 3

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Pre-compiled Quantum ESPRESSO is available on:

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  • $\begingroup$ +1. I'm assuming these all offer "pre-compiled" Quantum ESPRESSO as the question requested, but if I'm wrong then you can remove that addition I put into the answer :) $\endgroup$ Commented Aug 14, 2022 at 21:16
  • $\begingroup$ How to install it in parallel? e.g. enable mpirun? $\endgroup$ Commented Mar 22 at 12:46
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If you are running QE on a cluster, then unless your cluster provides a compiled version (which is common with many scientific clusters), you likely will get poor performance with precompiled code. You need to specify the mpi and linear algebra libraries that are appropriate for the libraries your cluster has available in order to get good performance. If you just want to run in serial or just want to run very light calculations, then you might be ok with precompiled versions that haven’t been specifically compiled for your cluster.

If you have trouble compiling QE on a cluster, you should ask the cluster tech support (if that exists). They are often very helpful and are used to helping people with this sort of thing. My experience compiling QE on a cluster is that you have to know which mpi and math libraries you have to run “module load” on (assuming your cluster used such a module system for packages for all users), and then once you do that the ./configure works and then you just have to run make

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Pre-complied QE is available for Ubuntu and it's included in the default repo:

sudo apt install quantum-espresso

However, it is not the most recent version (6.7 instead of 7.0 as of now, and even older for Ubuntu versions below 21.10), and it will lack some optimizations you and/or your compiler could do if you're compiling it on your own. Generally, for most scientific software, you should always prefer to compile it on your own.

Quantum espresso, in my experience, is a relatively straightforward compilation if you don't change the defaults (in which case, you a) would know what you're doing, and b) a pre-complied package wouldn't do it anyhow.) The nontrivial dependencies are included in the download package.

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