`quantas thermoelasticity`

Thermoelasticity is a staged workflow. run calibrates a reusable cold finite-strain model from static elastic calculations and QHA data. Subsequent analysis commands evaluate points, rectangular P–T grids, or geological profiles. Table, export, inspection, and plotting commands consume those archives without repeating calibration.

Recommended sequence

quantas thermoelasticity inpgen soec-files.txt --list \
   --output material_thermoelastic.yaml
quantas thermoelasticity run material_thermoelastic.yaml material_QHA.hdf5 \
   --output material_FIT.hdf5
quantas thermoelasticity inspect material_FIT.hdf5
quantas thermoelasticity analysis point material_FIT.hdf5 5 800
quantas thermoelasticity analysis grid material_FIT.hdf5 \
   --pressure 0 10 1 --temperature 300 1200 50
quantas thermoelasticity analysis profile material_FIT.hdf5 \
   --profile-spec profile.yaml

Command families

inpgen and profile-template: Prepare normalized elastic input and editable geological profile specifications.
run: Fit the reference static EOS and independent Cij(V) models. The output is a calibration archive, not a P–T grid.
analysis point/grid/profile: Evaluate calibrated tensors, density, uncertainty, stability, and support flags at the requested states.
table and export: Produce compact portable selections from existing archives. Point export can create the shared Elasticity/SEISMIC tensor input.
inspect: Explain archive stage, coverage, tensor conditions, and useful next commands.
plot fit/pt/profile/domain/compare: Separate calibration diagnostics from P–T fields, geological paths, validity domains, and isothermal/adiabatic comparisons.

Scientific cautions

QHA-coordinate extrapolation and elastic-volume extrapolation are distinct and remain separate in command options and result masks.
isothermal and adiabatic identify tensor conditions, not alternative cold finite-strain fits.
validation presets describe support and policy; they do not improve weak source data.
densifying an analysis grid does not add information to the underlying QHA grid or elastic-volume calibration.

See Thermoelasticity: implementation and workflow for implementation details, Thermoelasticity for the complete dolomite workflow, Thermoelastic input, Earth pressure-temperature profile specification, and Thermoelastic HDF5 payload for data contracts.

Generated command reference

quantas thermoelasticity

Calibrate and evaluate quasi-static thermoelastic stiffness tensors.

The group normalizes static elastic calculations, couples them to QHA, fits a reusable cold finite-strain model, evaluates points, grids, or geological profiles, exports tensors, and renders calibration and pressure–temperature diagnostics.

Usage

quantas thermoelasticity [OPTIONS] COMMAND [ARGS]...

analysis

Evaluate a calibrated thermoelastic model at points, grids, or geological profiles.

Choose the smallest subcommand matching the scientific task. Point evaluation is useful for validation and interoperability, grid evaluation builds rectangular P–T archives, and profile evaluation follows only the requested depth path.

Usage

quantas thermoelasticity analysis [OPTIONS] COMMAND [ARGS]...

grid

Evaluate a rectangular pressure–temperature grid and save an analysis archive.

ARCHIVE supplies the calibration. Inclusive pressure and temperature ranges define all states; optional wide tables expose independent components, uncertainties, stability, and extrapolation flags for external analysis.

Usage

quantas thermoelasticity analysis grid [OPTIONS] ARCHIVE

Options

-P, --pressure <MIN MAX STEP>: Required Pressure grid in GPa. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

-T, --temperature <MIN MAX STEP>: Required Temperature grid in K. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--extrapolation <extrapolation>

Policy outside QHA or elastic-volume support. This controls validation, diagnostics, or failure handling and should not be used to conceal unsupported input data.

Default:: 'warn'
Options:: fail | warn | allow

-o, --output <outfile>: Analysis HDF5. Default: fit archive base name + ‘_GRID.hdf5’. This controls persistence or presentation and does not change the scientific model.

--table-output <table_output>: Optional wide CSV/text table with one row per P-T state. This controls persistence or presentation and does not change the scientific model.

--table-format <table_format>

Format of the optional wide table output. This controls persistence or presentation and does not change the scientific model.

Default:: 'csv'
Options:: csv | text

--tensor-condition <tensor_condition>

Select isothermal, adiabatic, or both stiffness tensors. This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: 'both'
Options:: isothermal | adiabatic | both

--uncertainties, --no-uncertainties

Include or omit one-sigma tensor uncertainties in the table. This controls validation, diagnostics, or failure handling and should not be used to conceal unsupported input data.

Default:: True

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

Arguments

ARCHIVE: Required argument

point

Evaluate one pressure–temperature state from a calibrated fit archive.

ARCHIVE, PRESSURE, and TEMPERATURE identify the state. The command reports volume, density, stiffness, uncertainty, stability, and support flags, and can write a shared Elasticity/SEISMIC text input for the selected tensor condition.

Usage

quantas thermoelasticity analysis point [OPTIONS] ARCHIVE PRESSURE TEMPERATURE

Options

--tensor-condition <tensor_condition>

Stiffness condition shown and written to an optional reusable input. This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: 'adiabatic'
Options:: isothermal | adiabatic

--extrapolation <extrapolation>

Policy for states outside QHA or elastic-volume support. This controls validation, diagnostics, or failure handling and should not be used to conceal unsupported input data.

Default:: 'fail'
Options:: fail | warn | allow

-o, --output <output>: Optional shared Elasticity/SEISMIC text input containing the selected stiffness tensor and density. This controls persistence or presentation and does not change the scientific model.

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

Arguments

ARCHIVE: Required argument

PRESSURE: Required argument

TEMPERATURE: Required argument

profile

Evaluate one geological pressure–temperature-depth path.

ARCHIVE supplies the calibration, while a tabulated profile, profile specification, preset, or controlled linear test profile supplies the states. Only points on the selected path are evaluated and persisted; no enclosing rectangular grid is created.

Usage

quantas thermoelasticity analysis profile [OPTIONS] ARCHIVE

Options

--profile <profile_file>: Complete tabulated depth/P/T profile. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--profile-spec <profile_spec>: YAML profile composing independent pressure and temperature models. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--preset <profile_preset>

Built-in geological profile preset. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Options:: continental-cratonic | continental-reference | continental-active | oceanic-10ma | oceanic-50ma | oceanic-100ma | mantle-katsura-2022

--list-presets: List built-in profiles and exit. This is a discovery option: it prints the available choices and exits without calculation or file creation.

--linear-profile <NAME>: Create a controlled linear profile for testing. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--depth <MIN MAX STEP>: Synthetic-profile depth grid in km as MIN MAX STEP. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--pressure-at-depth-min <pressure_at_depth_min>

Pressure in GPa at the minimum synthetic-profile depth. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 0.0

--pressure-gradient <pressure_gradient>

GPa km^-1. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 0.03

--temperature-at-depth-min <temperature_at_depth_min>

Temperature in K at the minimum synthetic-profile depth. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 298.15

--temperature-gradient <temperature_gradient>

K km^-1. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 0.5

--extrapolation <extrapolation>

Policy for states outside QHA or elastic-volume support. This controls validation, diagnostics, or failure handling and should not be used to conceal unsupported input data.

Default:: 'warn'
Options:: fail | warn | allow

-o, --output <outfile>: Profile HDF5. Default is derived from fit archive and profile name. This controls persistence or presentation and does not change the scientific model.

--table-output <table_output>: Wide profile table. Default: HDF5 base name + ‘.csv’ or ‘.dat’. This controls persistence or presentation and does not change the scientific model.

--table-format <table_format>

Format of the optional wide table output. This controls persistence or presentation and does not change the scientific model.

Default:: 'csv'
Options:: csv | text

--tensor-condition <tensor_condition>

Select isothermal, adiabatic, or both stiffness tensors. This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: 'both'
Options:: isothermal | adiabatic | both

--uncertainties, --no-uncertainties

Include or omit one-sigma tensor uncertainties in the table. This controls validation, diagnostics, or failure handling and should not be used to conceal unsupported input data.

Default:: True

--plot, --no-plot

Generate a standard diagnostic profile plot after evaluation. This affects the generated figure only and does not modify the stored scientific result.

Default:: False

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

Arguments

ARCHIVE: Required argument

export

Inspect coverage and export an explicit thermoelastic tensor selection.

ARCHIVE may be a fit, grid, or profile result. Choose one point, a generated grid, one archived profile, or the complete available collection. Point export can produce the shared Elasticity/SEISMIC input format.

Usage

quantas thermoelasticity export [OPTIONS] ARCHIVE

Options

--list-grid: Show available P-T ranges, steps, and archived profiles. This is a discovery option: it prints the available choices and exits without calculation or file creation.

--all: Export the complete reconstructed grid and every archived profile. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--profiles: Export every archived depth profile, without the rectangular P-T grid. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--point <P_GPA T_K>: Export only one reconstructed pressure-temperature state. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

-P, --pressure <MIN MAX STEP>: Pressure range in GPa for a grid-only export. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

-T, --temperature <MIN MAX STEP>: Temperature range in K for a grid-only export. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--profile-name <profile_names>: Export only the named archived profile. Repeat as needed. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--tensor-condition <tensor_condition>

Export C^T, C^S, or both tensor conditions. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'isothermal'
Options:: isothermal | adiabatic | both

-o, --output <output>: Export destination; a selection-specific name is used by default. This controls persistence or presentation and does not change the scientific model.

--format <file_format>

Tensor export format. This controls persistence or presentation and does not change the scientific model.

Default:: 'txt'
Options:: txt | csv

--uncertainties, --no-uncertainties

Include one-sigma tensor uncertainties. This controls persistence or presentation and does not change the scientific model.

Default:: True

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

--extrapolation <extrapolation_policy>

Policy for custom states outside the archived QHA or elastic range. This controls validation, diagnostics, or failure handling and should not be used to conceal unsupported input data.

Default:: 'warn'
Options:: fail | warn | allow

Arguments

ARCHIVE: Required argument

inpgen

Generate a readable thermoelastic YAML input from CRYSTAL SOEC outputs.

FILENAME is one CRYSTAL output or, with ‘–list’, a text file containing a volume/pressure series. Quantas validates structural identity, co-rotates compatible tensors into a common frame, and records provenance; the generated YAML should be inspected before calibration.

Usage

quantas thermoelasticity inpgen [OPTIONS] [SOURCES]...

Options

-o, --output <outfile>: Required Destination thermoelastic YAML input. This controls persistence or presentation and does not change the scientific model.

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

--list: Interpret the single SOURCE argument as a text file listing CRYSTAL outputs. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--interface <interface>

Electronic-structure output interface. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'crystal'
Options:: crystal

--jobname <jobname>

Human-readable workflow description. Review the generated file before using it as scientific input.

Default:: 'Quantas quasi-static thermoelastic input'

--reference <reference>: Reference point index after sorting by increasing volume. Default: closest to zero pressure. Review the generated file before using it as scientific input.

--symprec <symprec>

spglib Cartesian symmetry tolerance in angstrom. Review the generated file before using it as scientific input.

Default:: 1e-05

--angle-tolerance <angle_tolerance>

spglib angular tolerance in degrees; -1 uses its internal choice. Review the generated file before using it as scientific input.

Default:: -1.0

--elastic-tolerance <elastic_tolerance>

Absolute tolerance in GPa for elastic-symmetry detection. Review the generated file before using it as scientific input.

Default:: 0.001

--pressure-tolerance <pressure_tolerance>

Maximum difference in GPa between PRESSURE and the corrected elastic pressure. This controls validation, diagnostics, or failure handling and should not be used to conceal unsupported input data.

Default:: 0.05

--structure-correspondence-tolerance <structure_correspondence_tolerance>

Maximum ordered-atom displacement in angstrom along the sampled structural path before input generation fails. This controls validation, diagnostics, or failure handling and should not be used to conceal unsupported input data.

Default:: 0.5

Arguments

SOURCES: Optional argument(s)

inspect

Explain the stage, scientific coverage, and recommended next steps of an archive.

ARCHIVE is read without evaluation or modification. The summary distinguishes calibration, grid, and profile content; reports QHA and elastic support; identifies tensor conditions; and prints commands appropriate to the stored stage.

Usage

quantas thermoelasticity inspect [OPTIONS] ARCHIVE

Arguments

ARCHIVE: Required argument

plot

Generate thermoelastic calibration and scientific figures.

Invoke a plot family to visualize the fitted cold model, a P–T field, a geological profile, the validity domain, or the difference between isothermal and adiabatic tensors. Use ‘–list-plots’ to display the available families.

Usage

quantas thermoelasticity plot [OPTIONS] [COMMAND] [ARGS]...

Options

--list-plots: List thermoelastic plot families and exit. This is a discovery option: it prints the available choices and exits without calculation or file creation.

compare

Compare isothermal and adiabatic stiffness along a one-dimensional P–T slice.

ARCHIVE must contain a suitable analysis grid. Fix either pressure or temperature, choose components, and inspect the magnitude and temperature dependence of the adiabatic correction.

Usage

quantas thermoelasticity plot compare [OPTIONS] ARCHIVE

Options

--component <CIJ>: Elastic component to plot, for example C11 or C33. Repeat as needed; explicit components override –component-group.

--component-group <component_group>

Semantic component group used when –component is absent. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'independent'
Options:: independent | normal | shear | coupling | offdiagonal | all

--list-components: List components available in the archive and exit. This is a discovery option: it prints the available choices and exits without calculation or file creation.

--pressure <pressure>: Hold pressure fixed in GPa and vary temperature. This affects the generated figure only and does not modify the stored scientific result.

--temperature <temperature>: Hold temperature fixed in K and vary pressure. This affects the generated figure only and does not modify the stored scientific result.

--layout <layout>

Arrange multiple components automatically, in facets, or as separate figures. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'auto'
Options:: auto | facets | separate

--preset <preset>

Standard figure styling. Screen favors interactive output; publication uses print-ready geometry and resolution; monochrome adds grayscale-safe rendering.

Default:: 'screen'
Options:: screen | publication | monochrome

--grid, --no-grid: Override the figure-preset Cartesian-grid setting. Grid lines are graphical guides and do not represent additional calculated samples.

--title, --no-title: Override the figure-preset title setting. This affects only annotations in the rendered figure and never the numerical result.

-o, --output <output_dir>: Output directory. Default: archive base name + ‘_plots’. This affects the generated figure only and does not modify the stored scientific result.

--format <image_format>

Choose the static figure file format supported by the Matplotlib renderer. The format changes serialization only; vector formats are preferable when downstream editing is required.

Default:: 'png'
Options:: png | pdf | svg

--dpi <dpi>: Override the raster resolution supplied by the selected figure preset. This affects PNG or other raster output only and does not change sampled scientific data.

--transparent, --opaque

Save figures with a transparent or opaque background. Transparency affects the image canvas only and is useful when composing figures in external software.

Default:: False

--show: Display figures interactively after files are generated. Leave this disabled on headless, batch, or continuous-integration systems.

Arguments

ARCHIVE: Required argument

domain

Plot the QHA coordinate domain and elastic-volume support with geological paths.

ARCHIVE supplies the equilibrium-volume field and any stored profiles. Extrapolation overlays distinguish states outside the QHA coordinate grid from states whose equilibrium volume lies outside the calibrated elastic interval.

Usage

quantas thermoelasticity plot domain [OPTIONS] ARCHIVE

Options

--profile-name <NAME>: Archived profile to overlay. Repeat as needed. Default: all profiles. This affects the generated figure only and does not modify the stored scientific result.

--list-profiles: List archived profiles and exit. This is a discovery option: it prints the available choices and exits without calculation or file creation.

--profiles, --no-profiles

Overlay archived geological paths. This affects the generated figure only and does not modify the stored scientific result.

Default:: True

--color-profiles-by-depth, --uniform-profile-color

Color geological paths by depth or use ordinary line colors. This affects the generated figure only and does not modify the stored scientific result.

Default:: True

--profile-colormap <profile_colormap>

Depth colormap for geological paths, independent of the volume map. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'plasma'

--colormap <colormap>

Colormap used for the equilibrium-volume background. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'viridis'

--levels <levels>

Number of main volume contour levels. This affects the generated figure only and does not modify the stored scientific result.

Default:: 12

--extrapolation, --no-extrapolation

Overlay QHA-coordinate and elastic-volume extrapolation masks. This affects the generated figure only and does not modify the stored scientific result.

Default:: True

--preset <preset>

Standard figure styling. Screen favors interactive output; publication uses print-ready geometry and resolution; monochrome adds grayscale-safe rendering.

Default:: 'screen'
Options:: screen | publication | monochrome

--grid, --no-grid: Override the figure-preset Cartesian-grid setting. Grid lines are graphical guides and do not represent additional calculated samples.

--title, --no-title: Override the figure-preset title setting. This affects only annotations in the rendered figure and never the numerical result.

-o, --output <output_dir>: Output directory. Default: archive base name + ‘_plots’. This affects the generated figure only and does not modify the stored scientific result.

--format <image_format>

Choose the static figure file format supported by the Matplotlib renderer. The format changes serialization only; vector formats are preferable when downstream editing is required.

Default:: 'png'
Options:: png | pdf | svg

--dpi <dpi>: Override the raster resolution supplied by the selected figure preset. This affects PNG or other raster output only and does not change sampled scientific data.

--transparent, --opaque

Save figures with a transparent or opaque background. Transparency affects the image canvas only and is useful when composing figures in external software.

Default:: False

--show: Display figures interactively after files are generated. Leave this disabled on headless, batch, or continuous-integration systems.

Arguments

ARCHIVE: Required argument

fit

Plot observed and fitted independent elastic components as functions of volume.

ARCHIVE must contain the calibration stage. Curves, residuals, observed points, confidence bands, and component layout expose fit support and should be inspected before P–T analysis.

Usage

quantas thermoelasticity plot fit [OPTIONS] ARCHIVE

Options

--component <CIJ>: Elastic component to plot, for example C11 or C33. Repeat as needed; explicit components override –component-group.

--component-group <component_group>

Semantic component group used when –component is absent. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'independent'
Options:: independent | normal | shear | coupling | offdiagonal | all

--list-components: List components available in the archive and exit. This is a discovery option: it prints the available choices and exits without calculation or file creation.

--residuals, --no-residuals

Include or omit a residual panel beneath each observed-versus-fitted component. This is a diagnostic presentation choice and does not alter the calibration record.

Default:: True

--confidence-band, --no-confidence-band

Display or hide the propagated parameter-confidence band around each fitted curve. The band visualizes stored covariance and is not a refit or a total model-discrepancy estimate.

Default:: True

--confidence <confidence>

Set the central probability represented by the confidence band. This changes only the plotted interval derived from stored covariance; it does not change fitted parameters.

Default:: 0.95

--symmetry-spread, --no-symmetry-spread

Show or hide the numerical spread among symmetry-equivalent observed entries. The overlay is diagnostic and does not alter the symmetry-reduced values used by the fit.

Default:: False

--preset <preset>

Standard figure styling. Screen favors interactive output; publication uses print-ready geometry and resolution; monochrome adds grayscale-safe rendering.

Default:: 'screen'
Options:: screen | publication | monochrome

--grid, --no-grid: Override the figure-preset Cartesian-grid setting. Grid lines are graphical guides and do not represent additional calculated samples.

--title, --no-title: Override the figure-preset title setting. This affects only annotations in the rendered figure and never the numerical result.

-o, --output <output_dir>: Output directory. Default: archive base name + ‘_plots’. This affects the generated figure only and does not modify the stored scientific result.

--format <image_format>

Choose the static figure file format supported by the Matplotlib renderer. The format changes serialization only; vector formats are preferable when downstream editing is required.

Default:: 'png'
Options:: png | pdf | svg

--dpi <dpi>: Override the raster resolution supplied by the selected figure preset. This affects PNG or other raster output only and does not change sampled scientific data.

--transparent, --opaque

Save figures with a transparent or opaque background. Transparency affects the image canvas only and is useful when composing figures in external software.

Default:: False

--show: Display figures interactively after files are generated. Leave this disabled on headless, batch, or continuous-integration systems.

Arguments

ARCHIVE: Required argument

profile

Plot elastic components along one archived geological profile.

ARCHIVE supplies depth, pressure, temperature, tensors, and support masks. The command can show absolute values or changes relative to a reference depth, with optional uncertainty, pressure axes, temperature encoding, and extrapolation intervals.

Usage

quantas thermoelasticity plot profile [OPTIONS] ARCHIVE

Options

--profile-name <NAME>: Archived profile name. Optional only when exactly one profile exists. This affects the generated figure only and does not modify the stored scientific result.

--list-profiles: List archived profiles and exit. This is a discovery option: it prints the available choices and exits without calculation or file creation.

--component <CIJ>: Elastic component to plot, for example C11 or C33. Repeat as needed; explicit components override –component-group.

--component-group <component_group>

Semantic component group used when –component is absent. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'independent'
Options:: independent | normal | shear | coupling | offdiagonal | all

--list-components: List components available in the archive and exit. This is a discovery option: it prints the available choices and exits without calculation or file creation.

--tensor-condition <tensor_condition>

Plot the isothermal C^T or adiabatic C^S tensor profile. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'isothermal'
Options:: isothermal | adiabatic

--mode <mode>

Plot absolute stiffness or percentage change from a reference depth. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'absolute'
Options:: absolute | relative

--reference-depth <reference_depth>: Reference depth in km for relative profiles. Default: first point. This affects the generated figure only and does not modify the stored scientific result.

--layout <layout>

Multi-component arrangement. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'auto'
Options:: auto | overlay | facets | separate

--uncertainty <uncertainty>

One-sigma uncertainty style. Auto uses a band for one component and omits uncertainty when several Cij are requested together.

Default:: 'auto'
Options:: auto | none | band | bars

--color-by <color_by>

Variable controlling profile-line colors. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'temperature'
Options:: component | temperature | none

--background <background>

Optional scalar background behind the depth profile. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'none'
Options:: none | temperature

--temperature-colormap <temperature_colormap>

Colormap used for temperature-colored paths or backgrounds. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'plasma'

--pressure-axis, --no-pressure-axis

Show a right-hand pressure axis when P(depth) is monotonic. This affects the generated figure only and does not modify the stored scientific result.

Default:: True

--extrapolation, --no-extrapolation

Mark depth intervals requiring QHA or elastic extrapolation. This affects the generated figure only and does not modify the stored scientific result.

Default:: True

--preset <preset>

Standard figure styling. Screen favors interactive output; publication uses print-ready geometry and resolution; monochrome adds grayscale-safe rendering.

Default:: 'screen'
Options:: screen | publication | monochrome

--grid, --no-grid: Override the figure-preset Cartesian-grid setting. Grid lines are graphical guides and do not represent additional calculated samples.

--title, --no-title: Override the figure-preset title setting. This affects only annotations in the rendered figure and never the numerical result.

-o, --output <output_dir>: Output directory. Default: archive base name + ‘_plots’. This affects the generated figure only and does not modify the stored scientific result.

--format <image_format>

Choose the static figure file format supported by the Matplotlib renderer. The format changes serialization only; vector formats are preferable when downstream editing is required.

Default:: 'png'
Options:: png | pdf | svg

--dpi <dpi>: Override the raster resolution supplied by the selected figure preset. This affects PNG or other raster output only and does not change sampled scientific data.

--transparent, --opaque

Save figures with a transparent or opaque background. Transparency affects the image canvas only and is useful when composing figures in external software.

Default:: False

--show: Display figures interactively after files are generated. Leave this disabled on headless, batch, or continuous-integration systems.

Arguments

ARCHIVE: Required argument

pt

Plot stiffness or propagated uncertainty on an archived pressure–temperature grid.

ARCHIVE supplies the evaluated grid. Select components, tensor condition, scalar field, contour treatment, and extrapolation overlays; these controls do not modify the archive.

Usage

quantas thermoelasticity plot pt [OPTIONS] ARCHIVE

Options

--component <CIJ>: Elastic component to plot, for example C11 or C33. Repeat as needed; explicit components override –component-group.

--component-group <component_group>

Semantic component group used when –component is absent. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'independent'
Options:: independent | normal | shear | coupling | offdiagonal | all

--list-components: List components available in the archive and exit. This is a discovery option: it prints the available choices and exits without calculation or file creation.

--tensor-condition <tensor_condition>

Plot the isothermal C^T or adiabatic C^S tensor field. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'isothermal'
Options:: isothermal | adiabatic

--quantity <quantity>

Quantity represented by the contour colors. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'value'
Options:: value | uncertainty | relative-uncertainty

--layout <layout>

Multi-component arrangement. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'auto'
Options:: auto | facets | separate

--colormap <colormap>: Matplotlib colormap. Default: automatic sequential/diverging choice. This affects the generated figure only and does not modify the stored scientific result.

--levels <levels>

Number of main contour levels. This affects the generated figure only and does not modify the stored scientific result.

Default:: 12

--isolines, --no-isolines

Overlay contour lines. This affects the generated figure only and does not modify the stored scientific result.

Default:: True

--isoline-labels, --no-isoline-labels

Label contour lines when isolines are enabled. This affects the generated figure only and does not modify the stored scientific result.

Default:: True

--extrapolation, --no-extrapolation

Overlay QHA-coordinate and elastic-volume extrapolation masks. This affects the generated figure only and does not modify the stored scientific result.

Default:: True

--preset <preset>

Standard figure styling. Screen favors interactive output; publication uses print-ready geometry and resolution; monochrome adds grayscale-safe rendering.

Default:: 'screen'
Options:: screen | publication | monochrome

--grid, --no-grid: Override the figure-preset Cartesian-grid setting. Grid lines are graphical guides and do not represent additional calculated samples.

--title, --no-title: Override the figure-preset title setting. This affects only annotations in the rendered figure and never the numerical result.

-o, --output <output_dir>: Output directory. Default: archive base name + ‘_plots’. This affects the generated figure only and does not modify the stored scientific result.

--format <image_format>

Choose the static figure file format supported by the Matplotlib renderer. The format changes serialization only; vector formats are preferable when downstream editing is required.

Default:: 'png'
Options:: png | pdf | svg

--dpi <dpi>: Override the raster resolution supplied by the selected figure preset. This affects PNG or other raster output only and does not change sampled scientific data.

--transparent, --opaque

Save figures with a transparent or opaque background. Transparency affects the image canvas only and is useful when composing figures in external software.

Default:: False

--show: Display figures interactively after files are generated. Leave this disabled on headless, batch, or continuous-integration systems.

Arguments

ARCHIVE: Required argument

profile-template

Write an editable geothermobarometric profile YAML template.

The generated file demonstrates layered pressure and temperature models, joining policies, and an explicit depth grid. It is a template rather than a universal Earth model and must be adapted to the geological problem.

Usage

quantas thermoelasticity profile-template [OPTIONS] [OUTFILE]

Options

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

Arguments

OUTFILE: Optional argument

run

Calibrate the static EOS and independent cold finite-strain ‘Cij(V)’ models.

THERMOELASTIC_INPUT supplies the normalized elastic series and QHA_SOURCE supplies either a validated QHA HDF5 result or a QHA YAML input to evaluate first. The command writes a reusable fit archive; it does not automatically construct a pressure–temperature grid.

Usage

quantas thermoelasticity run [OPTIONS] INPUT_FILE QHA_SOURCE

Options

--validation <validation>

Scientific validation profile. Standard preserves balanced warnings; strict rejects weak support and extrapolation; exploratory retains all finite results with diagnostics.

Default:: 'standard'
Options:: standard | strict | exploratory

--plot, --no-plot

Generate observed-versus-fitted diagnostic figures after calibration. This affects the generated figure only and does not modify the stored scientific result.

Default:: False

--plot-output <plot_output>: Fit-figure directory. Default: fit archive base name + ‘_plots’. This affects the generated figure only and does not modify the stored scientific result.

--plot-format <plot_format>

Static format for optional fit-diagnostic figures. This affects the generated figure only and does not modify the stored scientific result.

Default:: 'png'
Options:: png | pdf | svg

--plot-preset <plot_preset>

Standard figure styling. Screen favors interactive output; publication uses print-ready geometry and resolution; monochrome adds grayscale-safe rendering.

Default:: 'screen'
Options:: screen | publication | monochrome

--reference-eos <reference_eos>

Static energy EOS providing fixed V0, K0 and Kprime. This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: 'BM3'
Options:: BM2 | BM3 | BM4

--finite-strain-order <finite_strain_order>

Eulerian finite-strain order for Cij(V). This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: 3

--adiabatic <adiabatic_mode>

Convert C^T to C^S automatically when QHA C_V and the Cartesian thermal-expansion tensor are available, disable conversion, or require complete inputs. This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: 'auto'
Options:: auto | off | require

--adiabatic-uncertainty, --no-adiabatic-uncertainty

Propagate available QHA and isothermal-tensor uncertainties to C^S. This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: True

--eos-covariance, --no-eos-covariance

Propagate shared reference-EOS covariance into predicted tensors. This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: True

--volume-uncertainty, --no-volume-uncertainty

Propagate QHA equilibrium-volume uncertainty when available. This changes the physical model or interpretation and should be compared through the relevant scientific diagnostics.

Default:: True

--qha-temperature <MIN MAX STEP>

QHA temperature grid used only when QHA_SOURCE is YAML. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: '298.15 298.15 1.0'

--qha-pressure <MIN MAX STEP>

QHA pressure grid used only when QHA_SOURCE is YAML. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: '0 0 1'

--qha-scheme <qha_scheme>

QHA interpolation scheme used only for YAML sources. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'freq'
Options:: freq | td

--qha-minimization <qha_minimization>

QHA volume-minimization method used only for YAML sources. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'poly'
Options:: poly | eos

--qha-eos <qha_eos>

QHA energy EOS used when –qha-minimization=eos. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'BM3'

--qha-degree <qha_degree>

QHA polynomial degrees for energy, free energy, frequencies and structure. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 3

-o, --output <output>: Fit HDF5 archive. Default: thermoelastic input base name + ‘_FIT.hdf5’. This controls persistence or presentation and does not change the scientific model.

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

-r, --report <report>: Write a deterministic plain-text scientific report. When omitted, run commands use the primary input name with a ‘.log’ suffix; reports contain no ANSI styling or live progress.

-v, --verbosity <verbosity>

Select report detail: ‘standard’ gives the normal scientific summary, ‘extended’ adds complete tables, and ‘debug’ adds numerical diagnostics. The choice never changes stored numerical results.

Default:: 'standard'
Options:: standard | extended | debug

-q, --quiet: Suppress terminal presentation while preserving calculation, HDF5 output, and the report. This is useful for scripts, redirected jobs, and automated validation.

--progress, --no-progress

Enable or disable transient Rich progress on an interactive terminal. Progress events are operational only and are never written to reports or HDF5 histories.

Default:: True

Arguments

INPUT_FILE: Required argument

QHA_SOURCE: Required argument

table

Print or export compact thermoelastic tables containing independent components.

The table commands read existing fit, grid, or profile archives and never recalibrate the model. Use them for concise inspection or portable row-oriented output.

Usage

quantas thermoelasticity table [OPTIONS] COMMAND [ARGS]...

grid

Export an archived pressure–temperature grid in wide row-oriented form.

ARCHIVE must contain a grid analysis. Select tensor conditions and uncertainty columns, then choose deterministic text or CSV output without recomputing any state.

Usage

quantas thermoelasticity table grid [OPTIONS] ARCHIVE

Options

-o, --output <output>: Required Destination CSV or deterministic text table. This controls persistence or presentation and does not change the scientific model.

--format <file_format>

Output table format. This controls persistence or presentation and does not change the scientific model.

Default:: 'csv'
Options:: csv | text

--tensor-condition <tensor_condition>

Select isothermal, adiabatic, or both stiffness tensors. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'both'
Options:: isothermal | adiabatic | both

--uncertainties, --no-uncertainties

Include or omit one-sigma tensor uncertainties. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: True

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

Arguments

ARCHIVE: Required argument

point

Print one pressure–temperature state as a compact independent-component table.

ARCHIVE, PRESSURE, and TEMPERATURE select the state. Tensor condition, support policy, and uncertainty choices mirror the corresponding point analysis without creating a new HDF5 file.

Usage

quantas thermoelasticity table point [OPTIONS] ARCHIVE PRESSURE TEMPERATURE

Options

--tensor-condition <tensor_condition>

Select the isothermal or adiabatic stiffness tensor. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'adiabatic'
Options:: isothermal | adiabatic

--extrapolation <extrapolation>

Policy for a state outside QHA or elastic-volume support. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'fail'
Options:: fail | warn | allow

Arguments

ARCHIVE: Required argument

PRESSURE: Required argument

TEMPERATURE: Required argument

profile

Export one archived geological profile in wide row-oriented form.

ARCHIVE must contain at least one profile. Select the profile explicitly when several are stored; the table preserves depth, pressure, temperature, support flags, and requested tensors.

Usage

quantas thermoelasticity table profile [OPTIONS] ARCHIVE

Options

--profile-name <profile_name>: Optional only when the archive contains exactly one profile. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

-o, --output <output>: Required Destination CSV or deterministic text table. This controls persistence or presentation and does not change the scientific model.

--format <file_format>

Output table format. This controls persistence or presentation and does not change the scientific model.

Default:: 'csv'
Options:: csv | text

--tensor-condition <tensor_condition>

Select isothermal, adiabatic, or both stiffness tensors. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: 'both'
Options:: isothermal | adiabatic | both

--uncertainties, --no-uncertainties

Include or omit one-sigma tensor uncertainties. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Default:: True

-f, --force: Replace existing generated files without an interactive confirmation. Use this deliberately in reproducible scripts because overwritten results cannot be recovered by Quantas.

Arguments

ARCHIVE: Required argument