mirror of
https://github.com/LCPQ/quantum_package
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177 lines
5.7 KiB
Markdown
177 lines
5.7 KiB
Markdown
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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Set of quantum chemistry programs and libraries.
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(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.
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# Installation
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## Requirements
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* Fortran compiler (`ifort` and `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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For example you can type `./configure config/gfortran.cfg --production`
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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 some 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 ``$QP_ROOT/config`` : ``ifort.cfg`` and ``gfortran.cfg``. You can edit these files to modify the compiling options.
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#### What utilization of the code will you do?
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* If you only want the binaries (for production workflow) use the flag
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`--production` in when calling this script. It's quicker
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* Else if you are a developer and you want to be able to compile specific modules use: `--development`. It will create for you the `build.ninja` in each module
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### 2) Set environment variable
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source quantum_package.rc
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This file contains all the environment variables needed by the quantum package both to compile and run. This should also be done before running calculations.
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### Optional) Add some new module
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Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
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qp_install_module.py install <name>...
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qp_install_module.py create -n <name> [<children_module>...]
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qp_install_module.py download -n <name> [<path_folder>...]
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For exemple you can type :
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`qp_install_module.py install Full_CI`
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### 3) Compiling the fortran
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ninja
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Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja`
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elsewhere). The compilation will take approximately 3 min.
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If you have set the `--developement` flag in a specific module you can go in
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the corresponding module directory and run `ninja` to build only this module.
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You can type `ninja all` in a module for compiling all the submodule
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### 4) Compiling the OCaml
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cd ocaml ; make ; cd -
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### 5) Testing if all is ok
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cd testing_no_regression ; ./unit_test.py
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## Installing behind a firewall !
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1) Download `tsocks`:
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wget http://sourceforge.net/projects/tsocks/files/latest/download
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mv download tsocks.tar.gz
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2) Tranfer `tsocks.tar.gz` on the remote host
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3) Configure `tsocks` with the proper directory for the `tsocks.conf` file:
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tar -zxvf tsocks.tar.gz
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cd tsocks-*
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./configure --with-conf=${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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# Note on EZFIO.cfg
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##Format specification :
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```
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Required:
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[<provider_name>] The name of the provider in irp.f90 and in the EZFIO lib
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doc:<str> The plain text documentation
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type:<str> A Fancy_type supported by the ocaml.
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type `ei_handler.py get_supported_type` for a list
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interface:<str> The interface is list of string sepeared by "," who can containt :
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- ezfio (if you only whant the ezfiolib)
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- provider (if you want the provider)
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- ocaml (if you want the ocaml gestion)
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Optional:
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default: <str> The default value needed,
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if 'ocaml' is in interface list.
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! No list is allowed for now !
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size: <str> The size information.
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(by default is one)
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Example : 1, =sum(ao_num); (ao_num,3)
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ATTENTION : The module and the value are separed by a "." not a "_".
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For exemple (determinants.n_det)
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ezfio_name: <str> The name for the EZFIO lib
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(by default is <provider_name>)
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ezfio_dir: <str> Will be the folder of EZFIO.
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(by default is <module_lower>)
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```
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##Example of EZFIO.cfg:
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```
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[thresh_SCF]
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doc: Threshold on the convergence of the Hartree Fock energy
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type: Threshold
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default: 1.e-10
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interface: provider,ezfio,ocaml
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size: 1
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[energy]
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type: Strictly_negative_float
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doc: Calculated HF energy
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interface: ezfio
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```
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#FAQ
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### Error: ezfio_* is already defined.
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#### Why ?
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You have two or more ezfio configuration file for the same variable. Check in `$QP_ROOT/install/config/`
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#### Fix
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- rm $QP_ROOT/install/EZFIO/config/*
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- ninja
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