Quantum package =============== [![Build Status](https://travis-ci.org/LCPQ/quantum_package.svg?branch=master)](https://travis-ci.org/LCPQ/quantum_package) [![Gitter](https://badges.gitter.im/Join%20Chat.svg)](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge) Set of quantum chemistry programs and libraries. (under GNU GENERAL PUBLIC LICENSE v2) For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), 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 (--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 (``) `` 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 ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can edit these files to modify the compiling options. #### What utilization of the code will you do? * If you only want the binaries (for production workflow) use the flag `--production` in when calling this script. It's quicker * Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create for you the `build.ninja` in each module ### 2) Set environment variable source quantum_package.rc This file contains all the environment variables needed by the quantum package both to compile and run. This should also be done before running calculations. ### Optional) Add some new module Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote) qp_install_module.py install ... qp_install_module.py create -n [...] qp_install_module.py download -n [...] For exemple you can type : `qp_install_module.py install Full_CI` ### 3) Compiling the fortran ninja Just type `ninja` if you are in `$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: [] The name of the provider in irp.f90 and in the EZFIO lib doc: The plain text documentation type: A Fancy_type supported by the ocaml. type `ei_handler.py get_supported_type` for a list interface: 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: The default value needed, if 'ocaml' is in interface list. ! No list is allowed for now ! size: 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: The name for the EZFIO lib (by default is ) ezfio_dir: Will be the folder of EZFIO. (by default is ) ``` ##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 ```