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quantum espresso v7.3.1 release + update docusaurus to v3.1.1
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pranabdas committed Mar 13, 2024
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51 changes: 2 additions & 49 deletions README.md
Expand Up @@ -15,52 +15,5 @@ Pre-built binaries of Quantum ESPRESSO are included in the repository
[releases](https://github.com/pranabdas/espresso/releases) 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. The package 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
```

Cleanup `.bashrc`:

```console
sed -i.bak '/^export\sPATH=\"\/opt\/espresso\/7.3:$PATH\"/d' ~/.bashrc
```
https://github.com/pranabdas/espresso/issues). Please refer to the release notes
for more details on how to install.
9 changes: 4 additions & 5 deletions docs/setup/install.md
Expand Up @@ -31,11 +31,10 @@ sudo apt install --no-install-recommends \

:::tip

Pre-built binaries of Quantum ESPRESSO 7.3 for Ubuntu 22.04 LTS is included in
my GitHub repository [releases](https://github.com/pranabdas/espresso/releases)
for easy installation. Please see project [README](
https://github.com/pranabdas/espresso#quantum-espresso-installer) for more
details on how to use.
Pre-built binaries of Quantum ESPRESSO for Ubuntu is included in my GitHub
repository [releases](https://github.com/pranabdas/espresso/releases) for easy
installation. Please refer to the release notes for more details on how to
install.

:::

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