Install Request: Chemshell 23.0.1 with Python (local install)

[NicoleLabrAvila]

Application: Chemshell 23.0.1

Link: Installing ChemShell — Py-ChemShell 23.0.0 documentation

Cluster: Myriad (user account)

Description: Chemshell version that uses Python

License: open source

Special versions or variants: Needs to compile it with NAMD 2.14 or superior

Ticket number: IN06730642

This is my script:

###############################################
#!/usr/bin/env bash

##############################################
########### CHANGE YOUR USER HERE ##########
##############################################
user="skgtnl1"
##############################################

cd /shared/ucl/apps/build_scripts/
source includes/source_includes.sh
module purge

work_dir="/home/$user/pychems"
cd ~/
mkdir "$work_dir"
cd $work_dir

##############################################
######### Installing Py-Chemshell #################
##############################################
echo "Building Chemshell"

module purge
require gcc-libs
require compilers/intel/2018/update3
require mpi/intel/2018/update3/intel
require tcl
require cmake/3.13.3
require python/3.8.0

cd $work_dir
package_name="chemsh-py"
package_version="23.0.1"
make_build_env --tmp-root=/home/$user/pychems

wget "https://chemshell.org/wp-content/uploads/2023/12/chemsh-py-23.0.1.tar.gz"

SRC_ARCHIVE=${SRC_ARCHIVE:-$work_dir/chemsh-py-23.0.1.tar.gz}
install_prefix="$work_dir/chems-py-23.0.1"
module_dir="$work_dir/chems-py-23.0.1_module"
mkdir -p "$install_prefix"
cd "$install_prefix"
tar zxvf "$SRC_ARCHIVE"
rm $SRC_ARCHIVE

############### Build #########################
./chemsh-py-23.0.1/setup --mpi -rb --fc mpiifort --cc mpiicc -cpc mpicicpc --charmm-ff --namd /shared/ucl/apps/pkg-store/NAMD_2.14_Linux-x86_64-multicore-CUDA.tar.gz
#####################################################

make_module_v2 \
    -d \
    -r gcc-libs \
    -r compilers/intel/2018/update3 \
    -r require mpi/intel/2018/update3/intel \
    -r require tcl \
    -r cmake/3.13.3 \
    -r python/3.8.0 \
    -e "$install_prefix"/chems-py-23.0.1

chmod -R +rX "$module_dir"

rm -Rf "${build_dir:?error: tried to rm blank}"
rm -rf $work_dir/chems-py-t*

post_build_report