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
andgfortran
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 typemake
is hopeless, typeninja
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 thebuild.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 $QP_ROOT/build.ninja
elsewhere). The compilation will take approximately 3 min.
If you have set the --developement
flag in a specific module you can go in
the corresponding module directory and run ninja
to build only this module.
You can type ninja all
in a module for compiling all the submodule
cd ocaml ; make ; cd -
cd testing_no_regression ; ./unit_test.py
-
Download
tsocks
:wget http://sourceforge.net/projects/tsocks/files/latest/download mv download tsocks.tar.gz
-
Tranfer
tsocks.tar.gz
on the remote host -
Configure
tsocks
with the proper directory for thetsocks.conf
file:tar -zxvf tsocks.tar.gz cd tsocks-* ./configure --with-conf=${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 theLD_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 yourPATH
environment variable before the realcurl
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 [email protected]