p4vasp singularity 容器化教程

两阶段build sif镜像即可
singularity build --fakeroot ubuntu16base.sif ubuntu16base.def
singularity build --fakeroot p4vasp.sif p4vasp.def

Bootstrap: docker
From: ubuntu:16.04
%post
    # Update the package repository
    apt-get update && apt-get upgrade -y
    
    # Install basic packages and tools
    apt-get install python-dev g++ libx11-dev mesa-common-dev libglu1-mesa-dev python-opengl python-numpy python-glade2 python-epydoc doxygen -y
    # Clean up
    apt-get clean

%environment
    export LANG=C.UTF-8
    export LC_ALL=C.UTF-8

%runscript
    # The runscript is the default command that will be executed 
    # when the container is run. Replace the following command 
    # with whatever is appropriate for your container.
    exec echo "This is a basic Ubuntu 16.04.7 LTS container, replace this echo with your application's start command."


Bootstrap: localimage
From: ubuntu16base.sif

%post
    # Install dependencies for building p4vasp
    apt-get update && apt-get install -y

    # Clone the p4vasp repository
    apt install -y git libfltk1.3-dev libgl1-mesa-dev libglu1-mesa-dev make
    apt install -y sudo libxft-dev libfontconfig1-dev libxinerama-dev
	
	git clone https://github.com/orest-d/p4vasp.git /opt/p4vasp_source
	cd /opt/p4vasp_source
	
	# ##################################
	# Specifying the filename
	FILENAME="/opt/p4vasp_source/src/fltk-config.py"  # Specify the correct path if needed
	
	# Writing the content to the file
	rm -rf /opt/p4vasp_source/src/fltk-config.py
	cat > ${FILENAME} <<EOL
#!/usr/bin/env python2

import os
import os.path
import sys
from string import *

def run(cmd):
    os.system("%s >fltk-config.tmp" % cmd)  # Ensure proper formatting here
    return open("fltk-config.tmp").read()

print(run("fltk-config " + " ".join(sys.argv[1:])))  # Adjusted for proper Python syntax
EOL
	# ##################################

	make P4VASP_HOME=/usr/share/p4vasp PYTHON_HOME=/usr/lib64/python2.7 PYINCLUDE=/usr/include/python2.7

	make P4VASP_HOME=/usr/share/p4vasp \
	     PYTHON_HOME=/usr/lib64/python2.7 \
	     PYINCLUDE=/usr/include/python2.7 \
	     SITE_PACKAGES=/usr/lib64/python2.7/site-packages \
	     INCLUDEDIR=/usr/include \
	     LIBDIR="/usr/lib64:/usr/lib/x86_64-linux-gnu" \
	     BINDIR=/usr/bin \
	     LDFLAGS="-L/usr/lib/x86_64-linux-gnu"  \
	     install

%environment
    export LANG=C.UTF-8
    export LC_ALL=C.UTF-8

%runscript
    # Command to run p4vasp
    #exec p4vasp "$@"

使用方法:

以windterm为例，打开x11转发，运行以下命令调用容器内的p4v二进制文件即可

singularity exec p4vasp.sif p4v