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How to install PWscf on a Debian or Debian based operating system

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installing PWscf on a Debian

Install complete Quantum-ESPRESSO distribution Edit

The best is to install the whole complete Quantum-ESPRESSO distribution.

Install dependencies for PWscf Edit

"apt-get install gfortran" did not worked for me.

I used g95 instead. From the download page, i downloaded the g95-x86-linux.tgz file. Then in a terminal:

tar xvzf g95-x86-linux.tgz
sudo mv ./g95-install/ /opt/
sudo ln -s /usr/local/bin/g95 /opt/g95-install/bin/i686-pc-linux-gnu-g95

Don't forget to add /usr/local/bin to your path if not already aded (as default it should be aded).

Install the software Edit

Go to PWscf web site and click on "download PWscf". Then download the corresponding .tar.gz file, for example: espresso-3.1.1.tar.gz

In a teminal, type:

tar xvzf espresso-3.1.1.tar.gz
sudo mv ./espresso-3.1.1/ /opt/
cd /opt/espresso-3.1.1/
sudo ./configure
sudo make all

Install dependencies for the gui Edit

In a terminal type:

sudo apt-get install tk8.4 itcl3 itcl3-doc itk3 itk3-doc iwidgets4 iwidgets4-doc

Install the gui program Edit

Create the file /usr/local/bin/pwgui-launch. Edit the file and insert:

#!/bin/bash

export PWGUI="/opt/espresso-3.1.1/PWgui-3.1.1/"
export PATH="$PATH:$PWGUI"
pwgui

Type in a terminal:

cd /opt/espresso-3.1.1/PWgui-3.1.1/
sudo chmod +x /usr/local/bin/pwgui-launch
Open a new terminal and type pwgui-launch


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