NQCDInterfaceASE

This package contains various interfaces between NQCD packages and the Python-based Atomic Simulation Environment. Since ase is the standard choice of package for atomic structure modification, the goal is to provide an interface that allows for easy connection to ase.calculators for compatibility with various Python-based MLIP codes. In addition, structure conversion between the NQCD format and ase is provided for I/O to a larger number of file formats.

This interface uses PythonCall to ensure a Python environment with ase installed is present. You can use your own Python version and environment by modifying CondaPkg / PythonCall settings as follows:

Using your system Python and own environment

JULIA_CONDAPKG_BACKEND

Compatibility with PyCall.jl

Various older Julia packages use the PyCall.jl package to interface to Python. PyCall.jl and PythonCall.jl can coexist and be loaded at the same time, however they must be using the same Python executable. To ensure this happens, make sure PyCall.jl is using the correct Python executable (and any package using it loads properly before NQCDInterfASE) is loaded.

For PythonCall.jl and PythonCall to be loadable together, set JULIA_PYTHONCALL_EXE=@PyCal before launching Julia.