CASTEPKIT

castepkit is a Python package that provides a unified CLI and programmatic interface for post-processing and analyzing output files from the CASTEP first-principles simulation software. It provides wrappers for multiple CASTEP auxiliary programs such as NewSHG_ZY-XTIPC.x, weighted_den.x, and supports seamless integration of additional tools like atom_cutting_impi_XTIPC, calculate_ome_impi_XTIPC, and more.

Features

• Unified CLI for running various CASTEP-related post-processing executables
• Configurable executable paths and MPI launch settings via a user config file
• Modular architecture: easily extendable for additional tools
• Compatible with Python 3.10+

Installation

Stable version (from PyPI):

pip install castepkit

Development version (from GitHub):

git clone https://github.com/yingxingcheng/castepkit
cd castepkit
pip install .

Editable mode for developers:

pip install -e .[dev,tests]

To run tests:

pip install .[tests]
pytest

User Configuration

You can configure executable names, MPI settings, and default parameters using a TOML config file:

Config path: Linux/macOS: ~/.config/castepkit/config.toml Windows: %APPDATA%\castepkit\config.toml

Example config.toml:

[executables]
shg = "/opt/bin/NewSHG_ZY-XTIPC.x"
weighted_den = "/opt/bin/weighted_den.x"

[mpirun]
enabled = true
nproc = 8

Example Usage

# Run SHG alone
castepkit-shg GaAs_Optics --scissors 0.8 --direction 111

# Run weighted_den.x for a single file
castepkit-dens run GaAs_Optics --input_file_suffix shg_weight_veocc

# Run for both veocc and veunocc weights
castepkit-dens ve GaAs_Optics

# Run full SHG pipeline + weighted density
castepkit-dens shg GaAs_Optics --scissors 0.8 --direction 111

When running the real executables for castepkit-cut and castepkit-dens, the Intel compiler and MPI modules must be loaded:

module load compiler/intel/2021.3.0 mpi/intelmpi/2021.3.0

The configuration loader checks for these modules and prints a warning if they are missing.

License

castepkit is distributed under the terms of the GNU General Public License v3.