uedar / ase-state-interface

ASE calculator for STATE code

ase-state-interface

Installaion

Installation via Conda package manager

$ conda create -n ase_state_env python=3.7 pip -y
$ git clone https://github.com/uedar/ase-state-interface.git
$ conda activate ase_state_env
$ pip install ase-state-interface

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Developer Notes

Setup developer environment using Conda

# Needs python3.6, ase for maximum compatability
# needs Proper linting tools (flake8 pydocstyle pylint autopep8) for compliance
# Create conda environment:
$ conda install -n dev -c conda-forge python=3.6 tk flask pylint flake8 ase=3.22 pytest=5.2 jupyterlab autopep8 pydocstyle

Visual Studio Code (vscode) python linting configuration

• flake8, pylint and pydocstyle will be used together. STEPS:

1. File > Preferences > Settings > Workspace
2. Search 'python'
3. Click 'Edit in settings.json'
4. Add the following code

{
  "python.linting.flake8Enabled": true,
  "python.linting.pylintEnabled": true,
  "python.linting.enabled": true,
  "python.linting.pydocstyleEnabled": true
}

5. Save and restart

Code-style Compliance checklist

• Run pylint filename.py
• Run flake8 filename.py