qe build script using gnu libs, remove unused pseudos

docs/welcome.mdx

@@ -2,7 +2,7 @@
 title: Density Functional Theory using Quantum Espresso
 sidebar_label: Welcome
 slug: /
-keywords: ["DFT", "first principles calculation", "Angstrom to Bohr converter", "Angstrom to Bohr conversion"]
+keywords: ["DFT", "first principles calculation", "Angstrom to Bohr converter"]
 ---
 
 This tutorial is result of my personal notes while trying (which I still do) to
@@ -13,16 +13,22 @@ find this tutorial helpful.
 
 The quantum espresso input files, jupyter notebooks (containing python code for
 visualizations), and other source files related to this tutorial can be found on
-GitHub: [pranabdas/espresso](https://github.com/pranabdas/espresso/). You may clone
-the repository to your local machine:
+GitHub: [pranabdas/espresso](https://github.com/pranabdas/espresso/). You may
+clone the repository to your local machine:
+
 ```bash
 git clone https://github.com/pranabdas/espresso.git
 ```
 
+Or, if you do not have git installed, download zipped copy of the repository
+[here](https://github.com/pranabdas/espresso/archive/refs/heads/main.zip).
+
 ## Filename conventions
+
 Lately, I decided to follow specific pattern for the filenames, but you can
 choose whatever works best for you. Note that all example files in this
 tutorial does not follow this convention yet.
+
 ```
 {program}.{calculation}.{system}.{in, out}
 {program}.{calculation}.{system_description}.{in, out}

scripts/README.md

@@ -5,3 +5,6 @@
 ```console
 cwebp [-q 80] input_file -o output_file.webp
 ```
+
+The `cwebp` binary stored in this repo is a `linux-x86-64` build. For other OS,
+please download from the above url.

scripts/pbs_job.sh

@@ -7,5 +7,5 @@ source /etc/profile.d/rec_modules.sh
 module load espresso6.5-intel_18
 ## module load espresso6.5-Centos6_Intel
 cd $PBS_O_WORKDIR;
-np=$( cat  ${PBS_NODEFILE} |wc -l );
+np=$( cat ${PBS_NODEFILE} | wc -l );
 mpirun -np $np -f ${PBS_NODEFILE} pw.x -inp qe-scf.in > qe-scf.out

scripts/qe_gnu_libxc.sh

@@ -0,0 +1,67 @@
+#!/bin/bash
+# bash qe_gnu_libxc.sh
+
+# exit upon any command failure
+set -e
+
+QE_VER="7.2"
+LIBXC_VER="6.2.0"
+INSTALL_PATH="/workspaces/applications"
+NUM_PROCS=4
+export LIBXCROOT="/opt/libxc"
+export OMP_NUM_THREADS=1
+BUILD_DIR="/tmp"
+CWD=${PWD}
+
+cd ${BUILD_DIR}
+
+if [ ! -d ${INSTALL_PATH} ]; then
+  sudo mkdir -p ${INSTALL_PATH}
+fi
+
+sudo apt update && sudo apt upgrade -y
+sudo apt install --no-install-recommends -y \
+  autoconf \
+  build-essential \
+  ca-certificates \
+  gfortran \
+  libblas3 \
+  libopenblas-dev \
+  libc6 \
+  libfftw3-dev \
+  libgcc-s1 \
+  liblapack-dev \
+  libopenmpi-dev \
+  libscalapack-openmpi-dev \
+  libelpa17 \
+  wget
+
+wget http://www.tddft.org/programs/libxc/down.php?file=${LIBXC_VER}/libxc-${LIBXC_VER}.tar.gz -O libxc-${LIBXC_VER}.tar.gz
+tar -zxf libxc-${LIBXC_VER}.tar.gz
+rm libxc-${LIBXC_VER}.tar.gz
+cd libxc-${LIBXC_VER}
+./configure --prefix=${LIBXCROOT} CC=gcc FC=gfortran
+make -j${NUM_PROCS}
+sudo make install
+cd ..
+rm -rf libxc-${LIBXC_VER}
+
+wget https://gitlab.com/QEF/q-e/-/archive/qe-${QE_VER}/q-e-qe-${QE_VER}.tar.gz
+tar -zxf q-e-qe-${QE_VER}.tar.gz
+rm q-e-qe-${QE_VER}.tar.gz
+cd q-e-qe-${QE_VER}
+
+./configure CC=mpicc FC=mpifort F77=mpifort F90=mpifort \
+  MPIF90=mpif90 --prefix=${INSTALL_PATH}/qe-${QE_VER} --with-libxc --with-libxc-prefix=${LIBXCROOT} --enable-openmp
+# there is race condition affecting parallel builds, retrying once seems to work
+make -j${NUM_PROCS} all || { echo "Retrying..."; make clean; make -j$NUM_PROCS all; }
+sudo make install
+cd ..
+rm -rf q-e-qe-${QE_VER}
+
+cat << EOF | tee -a ~/.bashrc > /dev/null
+export OMP_NUM_THREADS=1
+export PATH="${INSTALL_PATH}/qe-${QE_VER}/bin:\$PATH"
+EOF
+
+cd ${CWD}