CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
requirements.txt
setup.py
src/xtl/__init__.py
src/xtl/GSAS2/GSAS2Interface.py
src/xtl/GSAS2/__init__.py
src/xtl/GSAS2/components.py
src/xtl/GSAS2/objects.py
src/xtl/GSAS2/parameters.py
src/xtl/GSAS2/projects.py
src/xtl/automate/__init__.py
src/xtl/automate/batchfile.py
src/xtl/automate/jobs.py
src/xtl/automate/priority_system.py
src/xtl/automate/shells.py
src/xtl/automate/sites.py
src/xtl/chem/__init__.py
src/xtl/chem/compound.py
src/xtl/chemistry/__init__.py
src/xtl/chemistry/compound.py
src/xtl/chemistry/solution.py
src/xtl/chemistry2/__init__.py
src/xtl/chemistry2/compound.py
src/xtl/chemistry2/solution.py
src/xtl/cli/__init__.py
src/xtl/cli/cli.py
src/xtl/cli/cli_diffplot.py
src/xtl/cli/cli_difftegrate.py
src/xtl/cli/cli_gsas2.py
src/xtl/cli/cli_h5peek.py
src/xtl/cli/cli_pdbapi.py
src/xtl/cli/cliio.py
src/xtl/cli/settings.py
src/xtl/cli/utils.py
src/xtl/cli/utils_gsas2.py
src/xtl/cli/autoproc/__init__.py
src/xtl/cli/autoproc/cli_utils.py
src/xtl/cli/autoproc/fixnml.py
src/xtl/cli/autoproc/options.py
src/xtl/cli/autoproc/process.py
src/xtl/cli/autoproc/process_wf.py
src/xtl/cli/autoproc/summarize.py
src/xtl/cli/diffraction/__init__.py
src/xtl/cli/diffraction/cli_utils.py
src/xtl/cli/diffraction/geometry.py
src/xtl/cli/diffraction/sum.py
src/xtl/cli/diffraction/correlate/__init__.py
src/xtl/cli/diffraction/correlate/fft.py
src/xtl/cli/diffraction/correlate/qq.py
src/xtl/cli/diffraction/integrate/__init__.py
src/xtl/cli/diffraction/integrate/integrate_1d.py
src/xtl/cli/diffraction/plot/__init__.py
src/xtl/cli/diffraction/plot/plot_2d.py
src/xtl/cli/math/__init__.py
src/xtl/cli/math/spacing.py
src/xtl/common/__init__.py
src/xtl/common/annotated_dataclass.py
src/xtl/common/compatibility.py
src/xtl/common/labels.py
src/xtl/common/options.py
src/xtl/common/os.py
src/xtl/common/serializers.py
src/xtl/common/tables.py
src/xtl/common/undefined.py
src/xtl/common/validators.py
src/xtl/config/__init__.py
src/xtl/config/settings.py
src/xtl/config/version.py
src/xtl/crystallization/__init__.py
src/xtl/crystallization/applicators.py
src/xtl/crystallization/experiments.py
src/xtl/crystallization/reagents.py
src/xtl/crystallization2/__init__.py
src/xtl/crystallization2/components.py
src/xtl/crystallization2/experiments.py
src/xtl/crystallization2/screens.py
src/xtl/diffraction/__init__.py
src/xtl/diffraction/automate/__init__.py
src/xtl/diffraction/automate/autoproc.py
src/xtl/diffraction/automate/autoproc_utils.py
src/xtl/diffraction/automate/gphl_utils.py
src/xtl/diffraction/automate/xds_utils.py
src/xtl/diffraction/images/__init__.py
src/xtl/diffraction/images/correlators.py
src/xtl/diffraction/images/datasets.py
src/xtl/diffraction/images/images.py
src/xtl/diffraction/images/integrators.py
src/xtl/diffraction/images/masks.py
src/xtl/diffraction/powder/__init__.py
src/xtl/diffraction/powder/peak_shapes.py
src/xtl/exceptions/__init__.py
src/xtl/exceptions/base.py
src/xtl/exceptions/utils.py
src/xtl/exceptions/warnings.py
src/xtl/files/__init__.py
src/xtl/files/mmcif.py
src/xtl/files/npx.py
src/xtl/files/toml.py
src/xtl/math/__init__.py
src/xtl/math/correlations.py
src/xtl/math/crystallography.py
src/xtl/math/filtering.py
src/xtl/math/trig.py
src/xtl/pdbapi/__init__.py
src/xtl/pdbapi/attributes.py
src/xtl/pdbapi/client.py
src/xtl/pdbapi/queries.py
src/xtl/pdbapi/schema.py
src/xtl/pdbapi/data/__init__.py
src/xtl/pdbapi/data/nodes.py
src/xtl/pdbapi/data/options.py
src/xtl/pdbapi/search/__init__.py
src/xtl/pdbapi/search/nodes.py
src/xtl/pdbapi/search/operators.py
src/xtl/pdbapi/search/options.py
src/xtl/plots/xrpd.py
src/xtl/plots/diffraction/images/correlators.py
src/xtl/spectroscopy/__init__.py
src/xtl/spectroscopy/base.py
src/xtl/spectroscopy/uvvis.py
src/xtl/units/__init__.py
src/xtl/units/crystallography/radial.py