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quantum espresso 7.3 installer for ubuntu 22.04
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pranabdas committed Jan 15, 2024
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51 changes: 51 additions & 0 deletions README.md
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This repository contains the various input files and jupyter notebooks (for post
processing and plotting) of the project. Please follow the tutorial at
https://pranabdas.github.io/espresso/


## Quantum ESPRESSO Installer

In the repository [releases](https://github.com/ConceptHub/playground/releases),
I provide pre-built binaries of Quantum ESPRESSO for easy installation.
Currently, only Linux `.deb` packages are provided. Note that these packages are
not well tested. If you find problems, you may open [issues](
https://github.com/pranabdas/espresso/issues).

### Quantum ESPRESSO 7.3

Compiled using GNU libraries with parallel/OpenMPI enabled on a Ubuntu 22.04
system. It should also work on Debian 11, or any other Linux distributions based
on Ubuntu 22.04 or Debian 11. Other than these operating systems or versions, it
is unlikely to work.

### Installation

Download the package, open a terminal, navigate to the download folder, and run:

```console
sudo apt update && sudo apt install ./quantum-espresso_7.3-1_amd64.deb
```

Upon installation, the executables will be placed under `/opt/espresso/7.3/`.

### Set PATH environment variable

You may add installation path to the `PATH` environment variable in `.bashrc`
(or `.zshrc` depending on the shell you are using) so that you don't have to
type absolute path of the executables. You can do that by:

```console
echo 'export PATH="/opt/espresso/7.3:$PATH"' >> ~/.bashrc
```

Restart your terminal to take effect. Example Quantum ESPRESSO command (run a
`pw.x` calculation using 4 processors):

```console
mpirun -np 4 pw.x -i filename.in > filename.out
```

### Uninstall

```console
sudo apt remove quantum-espresso
sudo apt autoremove --purge
sudo rm -rf /opt/espresso
```
9 changes: 9 additions & 0 deletions docs/setup/install.md
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quantum-espresso
```

:::tip

In my GitHub repository [releases](https://github.com/pranabdas/espresso/releases),
I provide pre-built binaries of Quantum ESPRESSO for Ubuntu 22.04 LTS. Please
see GitHub [README](https://github.com/pranabdas/espresso#quantum-espresso-installer)
for more details on how to use.

:::

If you want to compile from the source yourself, here are the installation steps
for the Quantum Espresso version 7.2 in a Ubuntu (LTS 22.04) system. I will be
compiling for single processor. First install the recommended libraries and
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