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