NNimaker 1.3

A module for processing user data to NN input

The NN input maker (Now just from QE)

The path to make the this package in python!

1. Make a virtual environment!

As I found lately, without virtual environment, installing some packages may create some troubles in Debian12. There were some suggestions out there to solve the issue, but the safe and trust-able method would be using the virtual ENV.

pip install virtualenv              #if you did not have the module for virtual environment!
python3 -m venv ~/venv/venvp        #python<version> -m venv <virtual-environment-name>
source ~/venv/venvp/bin/activate    #activate the virtual environment

2. Installing the libraries needed to make a package:

 pip install setuptools wheel twine

3. make a directory for the root and the package with specific files (__init__.py & setup.py)!

NNimaker/             ### ROOT directory
│
├── NNimaker/         ### Package is here
│   ├── __init__.py
│   ├── read_outputs.py
│   
├── setup.py
└── README.md

Where __init__.py will be:

### __init__.py
from .read_outputs import create_json   

And setup.py :

from setuptools import setup, find_packages

setup(
    name='NNimaker',
    version='1.0',
    packages=find_packages(where='.'),
    package_dir={'NNimaker': 'NNimaker'},
    install_requires=[
        #'numpy',
        #'pandas',
        #'json',
        #'collections',
        #'collections.abc',
        #'ase.data',
        #'glob',
    ],
    entry_points={
        'console_scripts': [
            'NNimake_QE = NNimaker:create_json',
        ],
    },
    author='Mandana Safari',
    author_email='[e-mail]',
    description='A module for processing user data to NN input',
    long_description=open('README.md').read(),
    long_description_content_type='text/markdown',
    url='https://gitlab.hpc.cineca.it/msafari1/nnimaker.git',
)

Just to emphasise on important and error-prone part:

1. packages=find_packages(where='.')

• Purpose: This line tells setuptools to automatically find all packages and sub-packages that should be included in the distribution.
• Explanation:
  • find_packages() is a utility function from setuptools that searches for packages.
  • where='.' specifies that the search for packages should start in the current directory (the directory where setup.py is located).
  • In this case, this allows setuptools to find the NNimaker package directory within the root project directory.

2. package_dir={'NNimaker': 'NNimaker'}

• Purpose: This line maps the package name to its directory location in the filesystem.
• Explanation:
  • package_dir is a dictionary where the keys are package names and the values are the corresponding directories in the filesystem where those packages can be found.
  • {'NNimaker': 'NNimaker'} means that the package named NNimaker is located in the directory NNimaker relative to the location of setup.py.
  • This mapping helps setuptools understand that when you refer to NNimaker in your code and in the entry_points, it should look in the NNimaker directory to find the package contents.

The package built and installed smoothly. It also can run with the terminal command:

  #terminal
  RUN: NNimake_QE ../work/ --outname results1.json --algoname "davidson"

And from a file:

  #file.py
from NNimaker import create_json, main

create_json("../work", outname="results2.json", algoname='davidson')

 RUN: python ~/file.py