Config

#!/usr/bin/env bash

#==================================================================
# 0): Prerequisite libraries for REST: 
#   - These libraries must be installed and accessable during
#     compilation and excution of the REST package. 
#   - For Detailed information, refer to the `README.rst` file
#==================================================================
# 1): set the current folder as REST_HOME
#==================================================================
REST_HOME=`pwd`
REST_EXT_DIR=$REST_HOME/lib
[ ! -d $REST_EXT_DIR ] && mkdir -p $REST_EXT_DIR
REST_EXT_INC=$REST_HOME/include
[ ! -d $REST_EXT_INC ] && mkdir -p $REST_EXT_INC
REST_CINT_DIR=$REST_EXT_DIR
REST_BLAS_DIR=$REST_EXT_DIR

#==================================================================
# parse the input arguements and initialize some parameters
#==================================================================
repository="github"
local_path=""
active="y"
REST_FORTRAN_COMPILER="gfortran"
while getopts r:p:ef:h option
do
  case "${option}"
    in
    r) repository=${OPTARG};;
    p) local_path=${OPTARG};;
    e) 
      echo "DONOT add enviroments to bashrc"
      active="n"
      ;;
	f) REST_FORTRAN_COMPILER=${OPTARG};;
    h) 
      echo "Usage: $(basename $0) [OPTION...] [OPTARG]"
      echo "Configure the complitation and simulation environment for the REST package on Linux OS."
      echo ""
      echo "OPTION:"
      echo " -h         print the help information"
      echo " -r OPTARG  set the repository. The default OPTARG: github"
      echo "              local:    local repositories"
      echo "              github:   repositories on github"
      echo " -p OPTARG  provide the path to the local repositories"
      echo "            It is not necessary for the repositories on github"
      echo " -e         DONOT add enviroments to bashrc"
      echo "            This script will NOT modify your bashrc file. Use it only if you understand its implications"    
      echo " -f OPTARG  set the compiler for the Fortran code. The default OPTARG: gfortran"
      echo " "
      echo " Example:"
      echo " 0) ./Config"
      echo "     : use the repositories on github by default"
      echo " 1) ./Config -r github -f fortran"
      echo "     : use the repositories on github by default, and it is not necessary to declare the repository path with '-p' "
      echo " 2) ./Config -r local -p userid_@local_server:/path-to-the-repositories"
      echo "     : The configure script will then clone the rest, rest_tensors, rest_libcints via:"
      echo "          userid_@local_server:/path-to-the-repositories/rest.mirror"
      echo "          userid_@local_server:/path-to-the-repositories/rest_tensors.mirror"
      echo "          userid_@local_server:/path-to-the-repositories/rest_libcints.mirror"
      echo "          userid_@local_server:/path-to-the-repositories/rest_regression.mirror"
      echo ""
      echo "================================  IMPORTANT ISSUE   =================================================="
      echo "! External libraries for REST:"
      echo "!  - These libraries are required and should be placed in the `$REST_EXT_DIR` directory."
      echo "!  - For detailed information about the required libraries, please refer to the `README.rts` file."
      echo "======================================================================================================"
      echo ""
      echo "Enjoy the electronic-structure calculations using the REST package!"
      echo ""
      exit
      ;;
    ?)
      echo "script usage: $(basename $0) [-h] [-e] [-r] [OPTARG] [-p] [OPTARG]" >&2
      exit 1
      ;;
  esac
done

if [ $repository = "github" ]; then
  export rest_repo_path="git@github.com:igor-1982/rest.git"
  export rest_tensors_repo_path="git@github.com:igor-1982/rest_tensors.git"
  export rest_libcint_repo_path="git@github.com:igor-1982/rest_libcint.git"
  export rest_regress_repo_path="git@github.com:igor-1982/rest_regression.git"
  echo $repository
elif [ $repository = "local" ]; then
  export rest_repo_path="${local_path}/rest.mirror"
  export rest_tensors_repo_path="${local_path}/rest_tensors.mirror"
  export rest_libcint_repo_path="${local_path}/rest_libcint.mirror"
  export rest_regress_repo_path="${local_path}/rest_regression.mirror"
  echo $repository
else
  echo "Invalid repository is used: $repository"
  exit
fi

#==================================================================
# Clone the source codes from repositories
#==================================================================
[ ! -d rest ] && git clone $rest_repo_path rest
[ ! -d rest_tensors ] && git clone $rest_tensors_repo_path rest_tensors
[ ! -d rest_libcint ] && git clone $rest_libcint_repo_path rest_libcint
[ ! -d rest_regression ] && git clone $rest_regress_repo_path rest_regression

# untar the basis sets in the json format from BSE
if [ -f rest/basis_sets-json.tar.bz2 ]; then
  tar -xjf rest/basis_sets-json.tar.bz2
  mv basis_sets-json.tar.bz2 rest/bse_pool
fi

if ! command -v $REST_FORTRAN_COMPILER &> /dev/null
then
  echo "The fortran compiler $REST_FORTRAN_COMPILER could not be found. Please use an available fortran compiler"
  exit
else
  echo "The fortran compiler $REST_FORTRAN_COMPILER is available"
fi

#============================================================================
# Appending the environment variables to `$HOME/.bash_profile`
#============================================================================
if [ $active = "y" ]; then
  if [ ! -f $HOME/.bash_profile ]; then 
    echo 'export REST_FORTRAN_COMPILER="'$REST_FORTRAN_COMPILER'"' > $HOME/.bash_profile
  else
    echo 'export REST_FORTRAN_COMPILER="'$REST_FORTRAN_COMPILER'"' >> $HOME/.bash_profile
  fi
  echo 'export REST_HOME="'$REST_HOME'"' >> $HOME/.bash_profile
  echo 'export REST_EXT_DIR="'$REST_EXT_DIR'"' >> $HOME/.bash_profile
  echo 'export REST_EXT_INC="'$REST_EXT_INC'"' >> $HOME/.bash_profile
  echo 'export REST_CINT_DIR="'$REST_CINT_DIR'"' >> $HOME/.bash_profile
  echo 'export LD_LIBRARY_PATH="$REST_EXT_DIR:$LD_LIBRARY_PATH"' >> $HOME/.bash_profile
  echo 'export HDF5_DIR="'$REST_HOME'"' >> $HOME/.bash_profile
  echo "! Environment variables have been appended to $HOME/.bash_profile"
  echo "! Activating them by running 'source \$HOME/.bash_profile'"
else
  echo "! Note: Please activate the following environments manually..."
  echo "-----------------------------------"
  echo 'REST_FORTRAN_COMPILER="'$REST_FORTRAN_COMPILER'"'
  echo 'REST_HOME="'$REST_HOME'"' 
  echo 'REST_EXT_DIR="'$REST_EXT_DIR'"' 
  echo 'REST_EXT_INC="'$REST_EXT_INC'"' 
  echo 'REST_CINT_DIR="'$REST_CINT_DIR'"' 
  echo 'export HDF5_DIR="'$REST_HOME'"'
  echo 'LD_LIBRARY_PATH="$REST_EXT_DIR:$LD_LIBRARY_PATH"' 
  echo "-----------------------------------"
fi

echo "================================  IMPORTANT ISSUE   =================================================="
echo "! External libraries for REST:"
echo "!  - These libraries are required and should be placed in the `$REST_EXT_DIR` directory."
echo "!  - For detailed information about the required libraries, please refer to the `README.rts` file."
echo "======================================================================================================"


#echo "! After running 'source \$HOME/.bash_profile', please execute the following commands in your terminal..."
#echo "! Note: After activating enviroments, please run the following commands in your terminal..."
#echo 'export RUSTDOCFLAGS="--html-in-header $REST_HOME/rest/katex.html"'
#echo 'export RUSTFLAGS="-L $REST_XC_DIR -lxc -L $REST_EXT_DIR -lrest2fch -C target-cpu=native"'