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Thomas Applencourt
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# Compile
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We need to create the file which contains all the tree dependencies for the
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binaries. It's not a Makefile, but a Ninja file (so don't type `make` is
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hopeless, type `ninja` instead).
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The script to create the dependency file (aka `build.ninja`) is
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`qp_create_ninja.py`.
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## What utilization of the code will you do?
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* If you only want the binaries (for production workflow) use the flag
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`--production` in when calling this script. It's quicker
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* Else if you are a developer and you want to be able to compile specific
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modules use: `--development`. It will create for you the `build.ninja` in each
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module
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## Compilation Flags
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You need to specify all the flags useful for the compilation: like the
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optimization flags, the Lapack libary, etc. ``$QP_ROOT/config`` contains
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``ifort.cfg`` and ``gfortran.cfg`` containing the compiler flags that will be
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used. You can edit these files to modify the compiling options.
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## Example to create the Ninja file
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`qp_create_ninja.py create --production $QP_ROOT/config/ifort.cfg`
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## Compiling
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Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja`
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elsewhere). The compilation will take approximately 3 min.
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If you have set the `--developement` flag in a specific module you can go in
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the corresponding module directory and run `ninja` to build only this module.
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You can type `ninja all` in a module for compiling all the submodule
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Finally, go in `$QP_ROOT/ocaml` and type `make`
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85
INSTALL.md
85
INSTALL.md
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# Installation
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## Requirements
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* curl
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* m4
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* GNU make
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* Fortran compiler (ifort or gfortran are tested)
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* Python >= 2.6
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* Bash
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* Patch (for opam)
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## Optional
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* graphviz
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## Standard installation
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1) `./setup_environment.sh`
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This command will download and install all the requirements.
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Installing OCaml and the Core library may take somme time
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(up to 20min on an old machine).
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2) `source quantum_package.rc`
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This file contains all the environement variables neeeded by the quantum package
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both to compile and run. This should also be done before running calculations.
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3) `cp ./src/Makefile.config.gfortran ./src/Makefile.config`
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Create the ``Makefile.config`` which contains all the flags needed by the compiler.
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The is also an example for the Intel Compiler (`Makefile.config.ifort`).
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Edit this file and tune the flags as you want.
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4) `make build`
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It will compile all the executables and tools.
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5) `make binary`
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Optional. It will build a `tar.gz` file containing everything needed to run the quantum package on a
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machine where you can't compile.
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## Installing behind a firewall
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1) Download `tsocks`:
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wget http://sourceforge.net/projects/tsocks/files/latest/download
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mv download tsocks.tar.gz
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2) Tranfer `tsocks.tar.gz` on the remote host
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3) Configure `tsocks` with the proper directory for the `tsocks.conf` file:
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tar -zxvf tsocks.tar.gz
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cd tsocks-*
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./configure --with-conf=${PWD}/tsocks.conf
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4) Create the `tsocks.conf` file with the following content:
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server = 127.0.0.1
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server_port = 10000
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5) Create the tsocks library:
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make
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6) Add the `libtsocks.so` to the `LD_PRELOAD` environment variable:
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export LD_PRELOAD="${PWD}/libtsocks.so.1.8"
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7) Create a custom curl command to set the tsocks option: open a file named
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`curl`, which is accessible from your `PATH` environment variable before the
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real `curl` command, and fill this file with:
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#!/bin/bash
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/usr/bin/curl --socks5 127.0.0.1:10000 $@
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8) Start a tsocks ssh tunnel:
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ssh -fN -D 10000 user@external-server.com
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110
README.md
110
README.md
@ -1,10 +1,116 @@
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Quantum package
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===============
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[](https://travis-ci.org/LCPQ/quantum_package)
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[](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
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[](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
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Set of quantum chemistry programs and libraries.
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or the [Install](INSTALL.md) file.
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or bellow for the installation instruction.
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# Installation
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## Requirements
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* Fortran compiler (ifort or gfortran are tested)
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* Python >= 2.6
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* GNU make
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* Bash
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## Standard installation
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### 1) Configure
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$ configure <config_file> (--production | --development)
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This command have to purpose :
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- Download and install all the requirements.
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Installing OCaml and the Core library may take somme time (up to 20min on an old machine).
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- And create the file which contains all the tree dependencies for the binaries.
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It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
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####Compilation Flags (`<config_file>`)
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`<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.
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#### What utilization of the code will you do?
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||||
|
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* If you only want the binaries (for production workflow) use the flag
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`--production` in when calling this script. It's quicker
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* 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
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### 2) Set environment variable
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source quantum_package.rc
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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.
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### Optional) Add some new module
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Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
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qp_install_module.py install <name>...
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qp_install_module.py create -n <name> [<children_module>...]
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qp_install_module.py download -n <name> [<path_folder>...]
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For exemple you can type :
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`qp_install_module.py install Full_CI`
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### 3) Compiling the fortran
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ninja
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Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja`
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elsewhere). The compilation will take approximately 3 min.
|
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|
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If you have set the `--developement` flag in a specific module you can go in
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the corresponding module directory and run `ninja` to build only this module.
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You can type `ninja all` in a module for compiling all the submodule
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### 4) Compiling the OCaml
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cd ocaml ; make ; cd -
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### 5) Testing if all is ok
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cd testing_no_regression ; ./unit_test.py
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## Installing behind a firewall !
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1) Download `tsocks`:
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wget http://sourceforge.net/projects/tsocks/files/latest/download
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mv download tsocks.tar.gz
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2) Tranfer `tsocks.tar.gz` on the remote host
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3) Configure `tsocks` with the proper directory for the `tsocks.conf` file:
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tar -zxvf tsocks.tar.gz
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cd tsocks-*
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./configure --with-conf=${PWD}/tsocks.conf
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4) Create the `tsocks.conf` file with the following content:
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server = 127.0.0.1
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server_port = 10000
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5) Create the tsocks library:
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make
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6) Add the `libtsocks.so` to the `LD_PRELOAD` environment variable:
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export LD_PRELOAD="${PWD}/libtsocks.so.1.8"
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7) Create a custom curl command to set the tsocks option: open a file named
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`curl`, which is accessible from your `PATH` environment variable before the
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real `curl` command, and fill this file with:
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#!/bin/bash
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/usr/bin/curl --socks5 127.0.0.1:10000 $@
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8) Start a tsocks ssh tunnel:
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ssh -fN -D 10000 user@external-server.com
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