#! /bin/bash

# This script install wien2k (version is as specified as xxx in inst_wien2k_xxxx) in a Rocks Linux Cluster, in /share/apps/wien2k

# Run this as su. Wien2k will be installed in /share/apps/wien2k 

# To successfully run this script for automatica installation of parallel version of wien2k, the following conditions must be fulfilled: 

# 0. /share/apps/estools/openmpi/1.8.5/intel/bin/mpif90 is installed. It should be compiled using ifort
# 1. icc version 11.0.081 is installed in /share/apps/intel/Compiler/11.0/0081/bin/intel64 
# 2. intel ifort has already installed in /share/apps/intel/Compiler/11.1/072/bin/intel64.
# 3. intel mkl libraries is installed in /share/apps/intel/Compiler/11.1/072/mkl/lib/em64t
# 4. fftw-3.3.4 is already installed, and is located at /share/apps/fftw-3.3.4/gnu. 


dir='/share/apps'
# dir=$(echo $HOME)
mkdir $dir/wien2k
cd $dir/wien2k
scp tlyoon@www2.fizik.usm.my:repo/wien2k/WIEN2k_14.2.tar . ## password is required to download the source file. 
tar -xvf WIEN2k_14.2.tar

gunzip *.gz
./expand_lapw

wget http://www2.fizik.usm.my/configrepo/howto/wien2k/14.2/COMPILER 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/14.2/COMPILERC 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/14.2/COMPILERP 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/14.2/OPTIONS

./siteconfig_lapw

# During ./siteconfig, when prompted for system option, choose K1 (mkl 11.1 and ifort). 
## Choose Save and Quit when prompted for 
## 'Recommended options for system linuxif111 are: 
## ...
## To change an item select option.
## Selection: 
## ... Current settings:
## chose S (Save and Quit). 

## Say yes to Shared Memory Architecture? (y/N):
## When prompted: Do you know/need a command to bind your jobs to specific nodes ? (like taskset -c). Enter N / your_specific_command:
## Say No, N

## When prompted "Do you have MPI, Scalapack and FFTW installed and intend to run finegrained parallel?"
### Say yes

## When prompted for compilers or libraries, just press return (accept the default choices). 

## When prompted "Please specify whether you want to use FFTW3 (default) or FFTW2  (FFTW3 / FFTW2):", say FFTW3
## "Please specify the ROOT-path of your FFTW installation"  
## Type: /share/apps/fftw-3.3.4/gnu


## Say YES to (Re-)Dimension parameters. Choose 'all'. Reset NMATMAX to > 2 or three times the default. For the case of comsics, NMATMAX=26000, NUME=2600.

## When prompted to 'Recompile', choose to recompile all.


#### Wait for compilation to complete. If no error is prompted, compilation is successful.


# To setup the environment for WIEN users, each  user should execute /share/apps/wien2k/userconfig_lapw
# When prompted to creat .rhost in userconfig, just say no. Creat remote hosts later. 
# . ~/.bashrc
# /share/apps/wien2k/w2web. w2web will be configured for that user. You will be promted for admin and password. If left unasnwered, the default userid will be 'admin', and password will be 'password'. Enter yes to all the prompt. 

## In case the default port number 7890 has already been used, simply issue 
# w2web -p portnumber
# where portnumber is any number > 7890 (say 7900)
# Launch wien2k web by issuing 'w2web'. Or alternatively, issue e.g., 'firefox http://HOSTNAME:7900'
# A web browser will be fired, with the url e.g., http://HOSTNAME:7900
# Bookmark the url for future use.