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Quantum package
===============
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[![Build Status](https://travis-ci.org/LCPQ/quantum_package.svg?branch=master)](https://travis-ci.org/LCPQ/quantum_package)
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[![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)
2014-11-09 18:28:40 +01:00
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Set of quantum chemistry programs and libraries.
(under GNU GENERAL PUBLIC LICENSE v2)
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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
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* Fortran compiler (`ifort` and `gfortran` are tested)
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* Python >= 2.6
* GNU make
* Bash
## Standard installation
### 1) Configure
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$ ./configure <config_file> (--production | --development)
For example you can type `./configure config/gfortran.cfg --production`
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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