xrdkit 0.1.0__py3-none-any.whl

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Files changed (19) hide show
  1. xrdkit/__init__.py +226 -0
  2. xrdkit/broadening.py +1155 -0
  3. xrdkit/config.py +660 -0
  4. xrdkit/density.py +144 -0
  5. xrdkit/gsas2.py +915 -0
  6. xrdkit/gsas2_driver.py +2551 -0
  7. xrdkit/indexing.py +750 -0
  8. xrdkit/io.py +115 -0
  9. xrdkit/lattice.py +233 -0
  10. xrdkit/peaks.py +340 -0
  11. xrdkit/phases.py +494 -0
  12. xrdkit/plotting.py +1072 -0
  13. xrdkit/py.typed +0 -0
  14. xrdkit/sizestrain.py +539 -0
  15. xrdkit/structure.py +470 -0
  16. xrdkit-0.1.0.dist-info/METADATA +229 -0
  17. xrdkit-0.1.0.dist-info/RECORD +19 -0
  18. xrdkit-0.1.0.dist-info/WHEEL +4 -0
  19. xrdkit-0.1.0.dist-info/licenses/LICENSE +21 -0
xrdkit/__init__.py ADDED
@@ -0,0 +1,226 @@
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+ """Reusable X-ray diffraction analysis toolkit for electroceramics research."""
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+
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+ from importlib.metadata import PackageNotFoundError, version
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+
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+ from xrdkit.broadening import (
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+ BreadthModelFit,
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+ BreadthModels,
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+ BroadeningCorrection,
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+ Caglioti,
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+ ProfileFit,
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+ correct_broadening,
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+ doublet_gaps,
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+ fit_breadth_models,
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+ fit_caglioti,
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+ fit_profile,
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+ height_spread_breadth,
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+ integral_breadth,
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+ kalpha2_position,
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+ pseudo_voigt,
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+ pseudo_voigt_components,
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+ pseudo_voigt_from_components,
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+ split_pseudo_voigt,
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+ )
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+ from xrdkit.config import (
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+ ConfigError,
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+ check_composition,
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+ load_config,
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+ sample_settings,
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+ validate_config,
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+ wyckoff_multiplicity,
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+ )
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+ from xrdkit.density import (
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+ ATOMIC_MASSES,
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+ cell_volume,
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+ formula_mass,
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+ theoretical_density,
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+ )
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+ from xrdkit.gsas2 import (
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+ Gsas2Error,
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+ Gsas2Install,
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+ accepted_stages,
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+ build_refine_job,
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+ failure_markdown,
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+ find_gsas2,
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+ gsas2_fwhm,
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+ log_tail,
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+ run_job,
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+ stage_status,
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+ stage_status_table,
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+ stage_statuses,
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+ standard_stages,
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+ structure_edits,
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+ summary_markdown,
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+ write_instprm,
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+ )
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+ from xrdkit.indexing import (
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+ TTB_CELL,
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+ CellFit,
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+ IndexedPeak,
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+ Reflection,
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+ TetragonalCell,
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+ ZeroSearch,
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+ estimate_zero_offset,
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+ generate_reflections,
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+ index_and_refine,
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+ index_peaks,
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+ indexed_to_csv,
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+ indexing_summary,
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+ refine_cell,
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+ )
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+ from xrdkit.io import XRDScan, read_xrdml
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+ from xrdkit.lattice import LatticeFit, lattice_fit_to_dict, refine_lattice
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+ from xrdkit.peaks import (
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+ Peak,
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+ exclude_kalpha2,
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+ find_peaks,
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+ flag_kalpha2,
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+ peaks_to_csv,
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+ )
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+ from xrdkit.phases import (
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+ CandidateMatch,
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+ CodRecord,
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+ ExplainedPeak,
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+ SimulatedReflection,
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+ cod_fetch,
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+ cod_search,
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+ match_candidate,
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+ simulate_pattern,
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+ write_cif_index,
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+ )
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+ from xrdkit.plotting import (
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+ annotate_hkl,
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+ apply_style,
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+ mark_peaks,
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+ plot_caglioti,
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+ plot_pattern,
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+ plot_rietveld,
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+ plot_stacked,
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+ save_figure,
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+ )
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+ from xrdkit.sizestrain import (
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+ ComponentSizeStrain,
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+ ResolutionLimit,
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+ WilliamsonHall,
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+ component_size_strain,
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+ resolution_limit,
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+ scherrer_size,
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+ scherrer_size_integral,
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+ williamson_hall,
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+ )
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+ from xrdkit.structure import (
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+ Distance,
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+ bond_lengths,
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+ cell_contents,
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+ composition_edits,
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+ interatomic_distances,
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+ metric_tensor,
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+ site_setup,
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+ )
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+
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+ try:
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+ __version__ = version("xrdkit")
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+ except PackageNotFoundError: # running from a source tree, not installed
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+ __version__ = "0.0.0+unknown"
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+
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+ __all__ = [
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+ "ATOMIC_MASSES",
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+ "TTB_CELL",
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+ "BreadthModelFit",
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+ "BreadthModels",
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+ "BroadeningCorrection",
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+ "Caglioti",
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+ "CandidateMatch",
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+ "CellFit",
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+ "CodRecord",
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+ "ComponentSizeStrain",
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+ "ConfigError",
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+ "Distance",
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+ "ExplainedPeak",
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+ "Gsas2Error",
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+ "Gsas2Install",
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+ "IndexedPeak",
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+ "LatticeFit",
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+ "Peak",
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+ "ProfileFit",
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+ "Reflection",
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+ "ResolutionLimit",
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+ "SimulatedReflection",
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+ "TetragonalCell",
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+ "WilliamsonHall",
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+ "XRDScan",
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+ "ZeroSearch",
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+ "__version__",
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+ "accepted_stages",
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+ "annotate_hkl",
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+ "apply_style",
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+ "bond_lengths",
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+ "build_refine_job",
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+ "cell_contents",
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+ "cell_volume",
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+ "check_composition",
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+ "cod_fetch",
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+ "cod_search",
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+ "component_size_strain",
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+ "composition_edits",
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+ "correct_broadening",
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+ "doublet_gaps",
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+ "estimate_zero_offset",
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+ "exclude_kalpha2",
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+ "failure_markdown",
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+ "find_gsas2",
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+ "find_peaks",
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+ "fit_breadth_models",
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+ "fit_caglioti",
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+ "fit_profile",
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+ "flag_kalpha2",
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+ "formula_mass",
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+ "generate_reflections",
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+ "gsas2_fwhm",
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+ "height_spread_breadth",
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+ "index_and_refine",
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+ "index_peaks",
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+ "indexed_to_csv",
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+ "indexing_summary",
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+ "integral_breadth",
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+ "interatomic_distances",
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+ "kalpha2_position",
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+ "lattice_fit_to_dict",
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+ "load_config",
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+ "log_tail",
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+ "mark_peaks",
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+ "match_candidate",
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+ "metric_tensor",
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+ "peaks_to_csv",
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+ "plot_caglioti",
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+ "plot_pattern",
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+ "plot_rietveld",
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+ "plot_stacked",
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+ "pseudo_voigt",
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+ "pseudo_voigt_components",
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+ "pseudo_voigt_from_components",
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+ "read_xrdml",
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+ "refine_cell",
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+ "refine_lattice",
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+ "resolution_limit",
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+ "run_job",
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+ "sample_settings",
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+ "save_figure",
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+ "scherrer_size",
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+ "scherrer_size_integral",
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+ "simulate_pattern",
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+ "site_setup",
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+ "split_pseudo_voigt",
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+ "stage_status",
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+ "stage_status_table",
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+ "stage_statuses",
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+ "standard_stages",
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+ "structure_edits",
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+ "summary_markdown",
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+ "theoretical_density",
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+ "validate_config",
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+ "williamson_hall",
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+ "write_cif_index",
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+ "write_instprm",
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+ "wyckoff_multiplicity",
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+ ]