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.

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

$ ./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.

• 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

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.

  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

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

cd ocaml ; make ; cd -

cd testing_no_regression ; ./unit_test.py

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

##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)
                            ATTENTION : The module and the value are separed by a "." not a "_".
                            For exemple (determinants.n_det)
    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

#FAQ

You have two or more ezfio configuration file for the same variable. Check in $QP_ROOT/install/config/

- rm $QP_ROOT/install/EZFIO/config/*
- ninja