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