Citing PowderLine#

If you use PowderLine in your research, please cite the preprint:

A. A. Corrao, J. A. Perez, J. D. Langhout, M. M. Butala, T. A. Caswell, and D. Olds. PowderLine: a programmatic powder diffraction analysis application. arXiv:2608.17009 (2026). doi:10.48550/arXiv.2608.17009

Machine-readable metadata, including every reference on this page, is in CITATION.cff.

Cite the refinement engine too#

PowderLine drives an underlying refinement engine: the one your recipe’s schema_name names. Please cite the engine you used in addition to PowderLine. The versions below are the ones PowderLine 0.2.0 supports (see Versions and compatibility).

GSAS-II (gsasii.rietveld, gsasii.spf; GSAS-II 5.7.9 in the gsasii environment):

B. H. Toby and R. B. Von Dreele. GSAS-II: the genesis of a modern open-source all purpose crystallography software package. J. Appl. Cryst. 46, 544–549 (2013). doi:10.1107/S0021889813003531

PowderLine drives GSAS-II through its scripting interface, so please also cite:

J. H. O’Donnell, R. B. Von Dreele, M. K. Y. Chan, and B. H. Toby. A scripting interface for GSAS-II. J. Appl. Cryst. 51, 1244–1250 (2018). doi:10.1107/S1600576718008075

TOPAS (topas.rietveld, topas.spf; TOPAS 6):

A. A. Coelho. TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++. J. Appl. Cryst. 51, 210–218 (2018). doi:10.1107/S1600576718000183

easydiffraction (easydiffraction.rietveld): the easydiffraction project asks you to cite the specific version you used, through its Zenodo archive (all versions). PowderLine’s easydiffraction environment installs version 0.21.1:

A. Sazonov, E. Lindgren, P. Rozyczko, and M. Seth. easydiffraction 0.21.1. Zenodo (2026). doi:10.5281/zenodo.22905049

An easydiffraction.rietveld recipe also names the calculator that computes the pattern (refinement_controls.calculator); please cite it as well.

  • CrysPy (calculator: "cryspy"; CrysPy 0.13.0 in PowderLine’s lock file). CrysPy’s own preferred citation is:

    I. A. Kibalin and A. Gukasov. Local magnetic anisotropy by polarized neutron powder diffraction: Application of magnetically induced preferred crystallite orientation. Phys. Rev. Research 1, 033100 (2019). doi:10.1103/PhysRevResearch.1.033100

  • CrysFML (calculator: "crysfml"): the CrysFML2008 crystallographic Fortran library by J. Rodríguez-Carvajal, J. Gonzalez-Platas and N. Ayape Katcho, which easydiffraction uses through the crysfml Python package (0.8.0 in PowderLine’s lock file). Source: code.ill.fr/scientific-software/CrysFML2008; Python package: github.com/easyscience/deps-pycrysfml. The library is cited in the literature as:

    J. Rodríguez-Carvajal & J. González-Platas, “Crystallographic Fortran 90 Modules Library (CrysFML): a simple toolbox for crystallographic computing programs”, IUCr Commission on Crystallographic Computing Newsletter 1, 50–58 (2003).

Space-group symmetry: gemmi#

Every recipe, for every engine, is checked against the space group by gemmi (pinned to 0.7.5): the canonical space-group names, the symmetry operations, special positions and tie groups. If your work relies on those checks, please cite:

M. Wojdyr. GEMMI: A library for structural biology. J. Open Source Softw. 7(73), 4200 (2022). doi:10.21105/joss.04200