quantum_package/INSTALL.md

Installation

Requirements

• curl
• m4
• GNU make
• Fortran compiler (ifort or gfortran are tested)
• Python >= 2.6
• Bash
• Patch (for opam)

Optional

• graphviz

Standard installation

1. ./setup_environment.sh

This command will download and install all the requirements. Installing OCaml and the Core library may take somme time (up to 20min on an old machine).

2. source quantum_package.rc

This file contains all the environement variables neeeded by the quantum package both to compile and run. This should also be done before running calculations.

3. cp ./src/Makefile.config.gfortran ./src/Makefile.config

Create the Makefile.config which contains all the flags needed by the compiler. The is also an example for the Intel Compiler (Makefile.config.ifort). Edit this file and tune the flags as you want.

4. make build

It will compile all the executables and tools.

5. make binary

Optional. It will build a tar.gz file containing everything needed to run the quantum package on a machine where you can’t compile.

Installing behind a firewall

1. Download tsocks:

   wget http://sourceforge.net/projects/tsocks/files/latest/download mv download tsocks.tar.gz

2. Tranfer tsocks.tar.gz on the remote host

3. Configure tsocks with the proper directory for the tsocks.conf file:

   tar -zxvf tsocks.tar.gz cd tsocks-* ./configure –with-conf=${PWD}/tsocks.conf

4. Create the tsocks.conf file with the following content:

   server = 127.0.0.1 server_port = 10000

5. Create the tsocks library:

   make

6. Add the libtsocks.so to the LD_PRELOAD environment variable:

   export LD_PRELOAD=“${PWD}/libtsocks.so.1.8”

7. Create a custom curl command to set the tsocks option: open a file named curl, which is accessible from your PATH environment variable before the real curl command, and fill this file with:

   #!/bin/bash /usr/bin/curl –socks5 127.0.0.1:10000 $@

8. Start a tsocks ssh tunnel:

   ssh -fN -D 10000 user@external-server.com