LICENSE
README.md
pyproject.toml
simpnmr_x/__init__.py
simpnmr_x/__version__.py
simpnmr_x.egg-info/PKG-INFO
simpnmr_x.egg-info/SOURCES.txt
simpnmr_x.egg-info/dependency_links.txt
simpnmr_x.egg-info/entry_points.txt
simpnmr_x.egg-info/requires.txt
simpnmr_x.egg-info/top_level.txt
simpnmr_x/app/__init__.py
simpnmr_x/app/loaders/__init__.py
simpnmr_x/app/loaders/dia_load.py
simpnmr_x/app/loaders/elstate_load.py
simpnmr_x/app/loaders/exp_load.py
simpnmr_x/app/loaders/hfc_load.py
simpnmr_x/app/loaders/labels_load.py
simpnmr_x/app/loaders/mol_load.py
simpnmr_x/app/loaders/paramag_centre_load.py
simpnmr_x/app/loaders/sh_load.py
simpnmr_x/app/loaders/susc_load.py
simpnmr_x/app/loaders/xyz_load.py
simpnmr_x/app/params/__init__.py
simpnmr_x/app/params/options.py
simpnmr_x/app/params/plot_cfg.py
simpnmr_x/app/params/settings.py
simpnmr_x/app/pipelines/__init__.py
simpnmr_x/app/pipelines/get_sh.py
simpnmr_x/app/pipelines/pcs_iso.py
simpnmr_x/app/pipelines/pdip.py
simpnmr_x/app/pipelines/predict.py
simpnmr_x/app/pipelines/benchmarks/__init__.py
simpnmr_x/app/pipelines/benchmarks/hyperfine/__init__.py
simpnmr_x/app/pipelines/benchmarks/hyperfine/a_fc.py
simpnmr_x/app/pipelines/benchmarks/hyperfine/a_sd.py
simpnmr_x/app/pipelines/benchmarks/hyperfine/runner.py
simpnmr_x/app/pipelines/benchmarks/hyperfine/sources.py
simpnmr_x/app/pipelines/extract/__init__.py
simpnmr_x/app/pipelines/extract/dia_extract.py
simpnmr_x/app/pipelines/extract/hfc_extract.py
simpnmr_x/app/pipelines/fit/__init__.py
simpnmr_x/app/pipelines/fit/corr_time_fit.py
simpnmr_x/app/pipelines/fit/vt_fit.py
simpnmr_x/app/pipelines/fit/susc/__init__.py
simpnmr_x/app/pipelines/fit/susc/fixed.py
simpnmr_x/app/pipelines/fit/susc/hungarian.py
simpnmr_x/app/pipelines/fit/susc/lw_estimation.py
simpnmr_x/app/pipelines/fit/susc/moments.py
simpnmr_x/app/pipelines/fit/susc/permute.py
simpnmr_x/app/pipelines/fit/susc/susc_fit.py
simpnmr_x/app/pipelines/plot/__init__.py
simpnmr_x/app/pipelines/plot/chit_plot.py
simpnmr_x/app/pipelines/plot/hfc_invar_plot.py
simpnmr_x/app/pipelines/plot/hfc_plot.py
simpnmr_x/app/pipelines/plot/shift_t_plot.py
simpnmr_x/app/policies/__init__.py
simpnmr_x/app/policies/assignment.py
simpnmr_x/app/policies/averaging.py
simpnmr_x/app/policies/hfc.py
simpnmr_x/app/policies/linewidth_r6.py
simpnmr_x/app/policies/output_linewidth.py
simpnmr_x/app/policies/relax.py
simpnmr_x/app/policies/susc.py
simpnmr_x/cfg/__init__.py
simpnmr_x/cfg/benchmarks.py
simpnmr_x/cfg/config.py
simpnmr_x/cfg/plot_chit.py
simpnmr_x/cli/__init__.py
simpnmr_x/cli/main.py
simpnmr_x/cli/set_logging.py
simpnmr_x/core/__init__.py
simpnmr_x/core/benchmarks/__init__.py
simpnmr_x/core/benchmarks/hyperfine/__init__.py
simpnmr_x/core/benchmarks/hyperfine/a_fc.py
simpnmr_x/core/benchmarks/hyperfine/a_sd.py
simpnmr_x/core/benchmarks/hyperfine/summary.py
simpnmr_x/core/build/__init__.py
simpnmr_x/core/build/eff_factors.py
simpnmr_x/core/build/elstate.py
simpnmr_x/core/build/gtensor.py
simpnmr_x/core/build/hfc.py
simpnmr_x/core/build/mol.py
simpnmr_x/core/build/susc.py
simpnmr_x/core/const/__init__.py
simpnmr_x/core/const/gammas.py
simpnmr_x/core/const/isotopes.py
simpnmr_x/core/const/physics.py
simpnmr_x/core/const/ptable.py
simpnmr_x/core/conv/__init__.py
simpnmr_x/core/conv/a3_to_cm3mol.py
simpnmr_x/core/conv/ang_to_freq.py
simpnmr_x/core/conv/cm3mol_to_a3.py
simpnmr_x/core/conv/freq_to_ang.py
simpnmr_x/core/conv/freq_to_ppm.py
simpnmr_x/core/domain/__init__.py
simpnmr_x/core/domain/exp.py
simpnmr_x/core/domain/mol.py
simpnmr_x/core/domain/relax.py
simpnmr_x/core/domain/state.py
simpnmr_x/core/domain/tensor.py
simpnmr_x/core/fitting/__init__.py
simpnmr_x/core/fitting/linewidth/__init__.py
simpnmr_x/core/fitting/linewidth/estimation.py
simpnmr_x/core/fitting/linewidth/r6.py
simpnmr_x/core/fitting/susceptibility/__init__.py
simpnmr_x/core/fitting/susceptibility/linewidths.py
simpnmr_x/core/fitting/susceptibility/objective_map.py
simpnmr_x/core/fitting/susceptibility/stats.py
simpnmr_x/core/fitting/susceptibility/assignment/__init__.py
simpnmr_x/core/fitting/susceptibility/assignment/hungarian.py
simpnmr_x/core/fitting/susceptibility/assignment/permutations.py
simpnmr_x/core/fitting/susceptibility/fitters/__init__.py
simpnmr_x/core/fitting/susceptibility/fitters/moments.py
simpnmr_x/core/fitting/susceptibility/fitters/shifts.py
simpnmr_x/core/fitting/susceptibility/jacobian/__init__.py
simpnmr_x/core/fitting/susceptibility/jacobian/assembly.py
simpnmr_x/core/fitting/susceptibility/jacobian/linewidth.py
simpnmr_x/core/fitting/susceptibility/jacobian/moments.py
simpnmr_x/core/fitting/susceptibility/jacobian/susceptibility_centers.py
simpnmr_x/core/fitting/susceptibility/jacobian/susceptibility_moments.py
simpnmr_x/core/fitting/susceptibility/jacobian/susceptibility_tensor.py
simpnmr_x/core/fitting/susceptibility/jacobian/types.py
simpnmr_x/core/fitting/susceptibility/models/__init__.py
simpnmr_x/core/fitting/susceptibility/models/base.py
simpnmr_x/core/fitting/susceptibility/models/isoaxrho.py
simpnmr_x/core/fitting/susceptibility/models/isoaxrho_euler.py
simpnmr_x/core/fitting/susceptibility/models/split.py
simpnmr_x/core/fitting/susceptibility/moments/__init__.py
simpnmr_x/core/fitting/susceptibility/moments/descriptors.py
simpnmr_x/core/fitting/susceptibility/moments/forward.py
simpnmr_x/core/fitting/susceptibility/moments/gaussian.py
simpnmr_x/core/fitting/variable_temperatures/__init__.py
simpnmr_x/core/fitting/variable_temperatures/components.py
simpnmr_x/core/fitting/variable_temperatures/fitters.py
simpnmr_x/core/pcs/__init__.py
simpnmr_x/core/pcs/isosurf.py
simpnmr_x/core/phys/__init__.py
simpnmr_x/core/phys/susc.py
simpnmr_x/core/relaxation/__init__.py
simpnmr_x/core/relaxation/eval.py
simpnmr_x/core/relaxation/gueron.py
simpnmr_x/core/relaxation/sbm.py
simpnmr_x/core/sh/__init__.py
simpnmr_x/core/sh/math.py
simpnmr_x/core/spectrum/__init__.py
simpnmr_x/core/spectrum/kernels.py
simpnmr_x/core/util/__init__.py
simpnmr_x/core/util/arrays.py
simpnmr_x/core/util/strings.py
simpnmr_x/core/util/text.py
simpnmr_x/core/util/transform.py
simpnmr_x/core/util/uncertainty.py
simpnmr_x/io/__init__.py
simpnmr_x/io/csv/__init__.py
simpnmr_x/io/csv/corr_time.py
simpnmr_x/io/csv/csv_util.py
simpnmr_x/io/csv/csv_valid.py
simpnmr_x/io/csv/exp.py
simpnmr_x/io/csv/fit.py
simpnmr_x/io/csv/hfc.py
simpnmr_x/io/csv/mol.py
simpnmr_x/io/csv/peaks.py
simpnmr_x/io/csv/sh.py
simpnmr_x/io/csv/spec.py
simpnmr_x/io/csv/susc.py
simpnmr_x/io/csv/benchmarks/__init__.py
simpnmr_x/io/csv/benchmarks/a_fc.py
simpnmr_x/io/cube/__init__.py
simpnmr_x/io/cube/pcs_iso_write.py
simpnmr_x/io/qc/__init__.py
simpnmr_x/io/qc/data.py
simpnmr_x/io/qc/detect.py
simpnmr_x/io/qc/errors.py
simpnmr_x/io/qc/gateway.py
simpnmr_x/io/qc/backends/__init__.py
simpnmr_x/io/qc/backends/gaussian/__init__.py
simpnmr_x/io/qc/backends/gaussian/backend.py
simpnmr_x/io/qc/backends/gaussian/detect.py
simpnmr_x/io/qc/backends/gaussian/elstate.py
simpnmr_x/io/qc/backends/gaussian/geom.py
simpnmr_x/io/qc/backends/gaussian/hfc.py
simpnmr_x/io/qc/backends/gaussian/shield.py
simpnmr_x/io/qc/backends/orca/__init__.py
simpnmr_x/io/qc/backends/orca/backend.py
simpnmr_x/io/qc/backends/orca/detect.py
simpnmr_x/io/qc/backends/orca/elstate.py
simpnmr_x/io/qc/backends/orca/geom.py
simpnmr_x/io/qc/backends/orca/gtensor.py
simpnmr_x/io/qc/backends/orca/ham.py
simpnmr_x/io/qc/backends/orca/hfc.py
simpnmr_x/io/qc/backends/orca/shield.py
simpnmr_x/io/qc/backends/orca/susc.py
simpnmr_x/io/text/__init__.py
simpnmr_x/io/text/fit_write.py
simpnmr_x/io/text/parse.py
simpnmr_x/io/xyz/__init__.py
simpnmr_x/io/xyz/xyz_write.py
simpnmr_x/tools/__init__.py
simpnmr_x/tools/func_plot.py
simpnmr_x/tools/hfc_plot_batch.py
simpnmr_x/tools/susc_dep_plot.py
simpnmr_x/tools/susc_plot_batch.py
simpnmr_x/tools/coords/__init__.py
simpnmr_x/tools/coords/chemcraft.py
simpnmr_x/tools/coords/xyz_fmt.py
simpnmr_x/viz/__init__.py
simpnmr_x/viz/layout/__init__.py
simpnmr_x/viz/layout/annot.py
simpnmr_x/viz/layout/axes.py
simpnmr_x/viz/layout/canvas.py
simpnmr_x/viz/layout/export.py
simpnmr_x/viz/layout/figure.py
simpnmr_x/viz/layout/label.py
simpnmr_x/viz/layout/legend.py
simpnmr_x/viz/layout/table.py
simpnmr_x/viz/layout/violin.py
simpnmr_x/viz/plots/__init__.py
simpnmr_x/viz/plots/benchmarks.py
simpnmr_x/viz/plots/corr_time.py
simpnmr_x/viz/plots/fitted_shifts.py
simpnmr_x/viz/plots/hfc.py
simpnmr_x/viz/plots/jacobian.py
simpnmr_x/viz/plots/objective_map.py
simpnmr_x/viz/plots/orb_dep.py
simpnmr_x/viz/plots/shifts.py
simpnmr_x/viz/plots/spect.py
simpnmr_x/viz/plots/susc.py
simpnmr_x/viz/style/__init__.py
simpnmr_x/viz/style/glyphs.py
simpnmr_x/viz/style/legend.py
simpnmr_x/viz/style/palette.py
simpnmr_x/viz/style/patterns.py
simpnmr_x/viz/style/theme.py
simpnmr_x/viz/style/typography.py
simpnmr_x/viz/utils/__init__.py
simpnmr_x/viz/utils/fmt.py
simpnmr_x/viz/utils/labels.py
simpnmr_x/viz/utils/tensor_comp.py
simpnmr_x/viz/utils/uncertainty.py