quantum_package/README.md

Quantum package

Set of quantum chemistry programs and libraries. (under GNU GENERAL PUBLIC LICENSE v2)

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

Installation

Requirements

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

Standard installation

1) Configure

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

For example you can type ./configure config/gfortran.cfg --production

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 !

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

Note on EZFIO.cfg

##Format specification :

Required:
    [<provider_name>]   The name of the provider in irp.f90 and in the EZFIO lib
    doc:<str>           The plain text documentation
    type:<str>          A Fancy_type supported by the ocaml.
                            type `ei_handler.py get_supported_type` for a list
    interface:<str>     The interface is list of string sepeared by ","  who can containt :
                          - ezfio (if you only whant the ezfiolib)
                          - provider (if you want the provider)
                          - ocaml (if you want the ocaml gestion)
Optional:
    default: <str>      The default value needed,
                            if 'ocaml' is in interface list.
                           ! No list is allowed for now !
    size: <str>         The size information.
                            (by default is one)
                            Example : 1, =sum(ao_num); (ao_num,3)
    ezfio_name: <str>   The name for the EZFIO lib
                             (by default is <provider_name>)
    ezfio_dir: <str>    Will be the folder of EZFIO.
                              (by default is <module_lower>)

##Example of EZFIO.cfg:

[thresh_SCF]
doc: Threshold on the convergence of the Hartree Fock energy
type: Threshold
default: 1.e-10
interface: provider,ezfio,ocaml
size: 1

[energy]
type: Strictly_negative_float
doc: Calculated HF energy
interface: ezfio