View source for Resgrp:comp-photo-dyn/mctdh90dev/install/cluster

= Installing the program as an user =

*First of all, to install the MCTDH package you have to go login to your cluster account. 

     ssh USERNAME@login.cx1.hpc.ic.ac.uk

* You should now be logged into your $HOME directory (/home/$USER). Make a backup of your bash profile. During the installation of the MCTDH package your bash profile will be changed, thus saving it is a good preventive measure:

     cp .bachrc .bashrc_{{CURRENTDAY}}_{{CURRENTMONTH}}_{{CURRENTYEAR}}  

* We are going to install the MCTDH package version 90dev. The installation script is in the following folder: /home/gaussian-devel/mctdh/mctdh90dev, this directory will be termed the MCTDH directory during this tutorial.

* Go to this folder:

     cd /home/gaussian-devel/mctdh/mctdh90dev

* Inside the install folder type:

     ./install_mctdh -u

The option "-u" is in order to add you as a new user to the already installed package. 
This install script can be stopped any time with "Ctrl C", thus if you think you have made a wrong choice, just run it again!

* The install script asks a few simple questions, and automatically generates the executables and documentation:

1) The script requests your permission to modify your .bashrc profile.

     For your convenience I will write some statements to your
     configuration files 
     (i.e. to  ~/.profile or ~/.bashrc or ~/.cshrc or ~/.kshrc).
     "Your old ~/.XXX configuration file will be saved to ~/.save-XXX-$$."

     Choose: b) write the commands to my ~/.bashrc file
     (for bash users).
     Or    : c) rather write them to my ~/.cshrc file
     (for csh and tcsh users).'
     Or    : k) rather write them to my ~/.kshrc file
    (kcsh users).
     Or    : p) please, rather write them to my ~/.profile file.
               (alternative for ksh and bash users (not recommended)).
     Or    : y) yes, write the commands to my ~/.bashrc file.
      (same as b))
     Or    : n) no, do not touch my configuration files.

     (b|c|k|p|y|n) ? : 

     Please answer "b", "c", "k", "p", or "y" or "n"'

* Answer "yes"

2) The script requests your permission to copy the file .mctdhrc to your $HOME directory.

     The file mctdhrc may be copied to $HOME/.mctdhrc.
     The .bashrc will then source .mctdhrc.
     Doing so, the bash-functions cdm and minstall will be available
     and a link $HOME/mctdh -> $MCTDH_DIR will be installed.

     Shall I copy mctdhrc to $HOME/.mctdhrc (y/n) ? : 

* Answer "yes"

* If the installation has been successful, you should see the message:

     --------------------------------------------------------------------------------
  
      *****  END OF NEW USER INSTALLATION  *****
     -------------------------------------------------------------------------------- 

* At the end of the installation process, don't forget to  source your .bashrc in order to set some environment variables. In your $HOME directory type:

     source .bashrc

When the .bashrc is sourced, the the hidden file .mctdhrc will then be sourced as well. The .mctdhrc script sets the link mctdh -> /home/gaussian-devel/mctdh/mctdh90dev, and defines the bash-function cdm and menv. 

* Now you should notice that:

# A link to the folder /home/gaussian-devel/mctdh has been created in your HOME directory.
# Now you have two new commands:
    
cdm: the command cdm cd-es to /home/gaussian-devel/mctdh/mctdh90dev and any subdirectory

menv: the MCTDH environment variables are listed

dd_generator: script which allows to create the required files to run dynamics calculation. The script asks a few simple questions, and automatically generates all the necessary files.