autoplex.misc.utils.mock_castep

Utilities for testing castep calculations.

License / Copyright

This code is adapted from atomate2/src/atomate2/utils/testing/aims.py.

The code has been released under BSD 3-Clause License and the following copyright applies:

atomate2 Copyright (c) 2015, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy). All rights reserved.

Reference:

Ganose, A. M., Sahasrabuddhe, H., Asta, M., Beck, K., Biswas, T., Bonkowski, A., Bustamante, J., Chen, X., Chiang, Y., Chrzan, D. C., Clary, J., Cohen, O. A., Ertural, C., Gallant, M. C., George, J., Gerits, S., Goodall, R. E. A., Guha, R. D., Hautier, G., Horton, M., Inizan, T. J., Kaplan, A. D., Kingsbury, R. S., Kuner, M. C., Li, B., Linn, X., McDermott, M. J., Mohanakrishnan, R. S., Naik, A. A., Neaton, J. B., Parmar, S. M., Persson, K. A., Petretto, G., Purcell, T. A. R., Ricci, F., Rich, B., Riebesell, J., Rignanese, G.-M., Rosen, A. S., Scheffler, M., Schmidt, J., Shen, J.-X., Sobolev, A., Sundararaman, R., Tezak, C., Trinquet, V., Varley, J. B., Vigil-Fowler, D., Wang, D., Waroquiers, D., Wen, M., Yang, H., Zheng, H., Zheng, J., Zhu, Z., & Jain, A. (2025). Atomate2: modular workflows for materials science. Digital Discovery. DOI: 10.1039/D5DD00019J.

Functions

clear_castep_inputs	Clean up castep input files.
copy_castep_outputs	Copy castep output files from the reference directory.
fake_run_castep	Emulate running castep and validate castep input files.
monkeypatch_castep	Fixture to mock CASTEP runs for tests.
zpath	Return the path of a zip file.

Classes

TYPE_CHECKING

bool(x) -> bool