Quantum package

Set of quantum chemistry programs and libraries.

For more information, you can visit the wiki of the project, or bellow for the installation instruction.

Installation

Requirements

Fortran compiler (ifort or gfortran are tested)
Python >= 2.6
GNU make
Bash

Standard installation

1) Configure

$ configure <config_file> (--production | --development)

This command have to purpose :

Download and install all the requirements. Installing OCaml and the Core library may take somme time (up to 20min on an old machine).
And create the file which contains all the tree dependencies for the binaries.
It’s not a Makefile, but a Ninja file (so don’t type make is hopeless, type ninja instead)

####Compilation Flags (<config_file>)

<config_file> is the path to the file who contain all the flags useful for the compilation: like the optimization flags, the Lapack libary, etc. We have two default configure file in $QP_ROOT/config : ifort.cfg and gfortran.cfg. You can edit these files to modify the compiling options.

What utilization of the code will you do?

If you only want the binaries (for production workflow) use the flag --production in when calling this script. It’s quicker
Else if you are a developer and you want to be able to compile specific modules use: --development. It will create for you the build.ninja in each module

2) Set environment variable

source quantum_package.rc

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

Optional) Add some new module

  Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
   qp_install_module.py install <name>...
   qp_install_module.py create -n <name> [<children_module>...]
   qp_install_module.py download -n <name> [<path_folder>...]

For exemple you can type : qp_install_module.py install Full_CI

3) Compiling the fortran

ninja

Just type ninja if you are in $QP_ROOT (or ninja -f $QP_ROOT/build.ninja elsewhere). The compilation will take approximately 3 min.

If you have set the --developement flag in a specific module you can go in the corresponding module directory and run ninja to build only this module. You can type ninja all in a module for compiling all the submodule

4) Compiling the OCaml

cd ocaml ; make ; cd -

5) Testing if all is ok

cd testing_no_regression ; ./unit_test.py

Installing behind a firewall !

Download tsocks:

wget http://sourceforge.net/projects/tsocks/files/latest/download mv download tsocks.tar.gz
Tranfer tsocks.tar.gz on the remote host
Configure tsocks with the proper directory for the tsocks.conf file:

tar -zxvf tsocks.tar.gz cd tsocks-* ./configure –with-conf=${PWD}/tsocks.conf
Create the tsocks.conf file with the following content:

server = 127.0.0.1 server_port = 10000
Create the tsocks library:

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

export LD_PRELOAD=“${PWD}/libtsocks.so.1.8”
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 $@
Start a tsocks ssh tunnel:

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

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