Installation

py-electrostatic can be installed via pip. The package requires Python 3.8 or later.

Requirements

Python >= 3.8
NumPy
SciPy
ASE (Atomic Simulation Environment)
CellConstructor
Julia (optional but recommended for performance)

Basic Installation

Install from PyPI (when available):

pip install py-electrostatic

Or install from source:

git clone https://github.com/mesonepigreco/py-electrostatic.git
cd py-electrostatic
pip install -e .

Julia Installation (Recommended)

For optimal performance, especially for stress tensor calculations, install Julia:

Install Julia (version 1.8 or later):
- Download from https://julialang.org/downloads/
- Or use conda: conda install -c conda-forge julia
Install PyJulia:
```
pip install julia
```
Configure PyJulia:
```
import julia
julia.install()
```

Install required Julia packages:

using Pkg
Pkg.add("FFTW")
Pkg.add("DiffResults")
Pkg.add("ForwardDiff")

Verification

Test your installation:

import pyelectrostatic
import pyelectrostatic.calculator as calc

# Check if Julia is available
print(calc.is_julia_available())  # Should print True if Julia is configured

Troubleshooting

Julia not found

If you get errors about Julia not being found:

Make sure Julia is in your system PATH
Try setting the JULIA_HOME environment variable
Re-run julia.install()

Import errors

If you get import errors for CellConstructor:

pip install cellconstructor

For compilation issues with CellConstructor, you may need a Fortran compiler:

# Ubuntu/Debian
sudo apt-get install gfortran libblas-dev liblapack-dev

# macOS
brew install gcc

# Then reinstall cellconstructor
pip install --no-build-isolation --force-reinstall cellconstructor