quantas elasticity

The Elasticity frontend validates a second-order stiffness tensor, evaluates mechanical stability and isotropic aggregate bounds, searches global directional extrema, and optionally persists principal-plane or full-sphere sampled fields.

Sampling and plotting

  • --ntheta has different documented defaults for 2D and 3D calculation. --nphi applies only to 3D surfaces.

  • global extrema use their own search-and-refinement algorithm and are not controlled by the plotting grid.

  • physical geometry uses the property as radius; unit-sphere uses a sphere and encodes the property by color.

  • angular overrides on the standalone plot command can rebuild a transient surface at another visual resolution without modifying the HDF5 archive.

  • rotation options transform tensor components and reported directions into a new analysis frame; invariant scalar properties should remain unchanged.

See Elasticity analysis: implementation and workflow for sampling and stability details, Elasticity analysis for the calcite example, and Elasticity and SEISMIC text input for the text-input contract.

Generated command reference

quantas elasticity

Analyze a second-order elastic stiffness tensor.

The group validates the tensor, computes compliance, mechanical stability, Voigt–Reuss–Hill averages, and directional elastic properties. Optional commands generate Quantas input, persist sampled 2D/3D fields, export tables, and render figures from a native HDF5 result.

Usage

quantas elasticity [OPTIONS] COMMAND [ARGS]...

export

Export stored two-dimensional elasticity fields from a Quantas HDF5 result.

FILENAME must be an elasticity archive produced with ‘–2d’. The command writes deterministic numerical tables suitable for external plotting and does not recalculate the tensor analysis.

Usage

quantas elasticity export [OPTIONS] FILENAME

Options

-o, --output <outfile>

Output table file. Default: input base name + ‘.dat’. The command reads an existing result and does not rerun the scientific workflow.

Arguments

FILENAME

Required argument

inpgen

Generate a Quantas elasticity input from an external electronic-structure output.

FILENAME is read through the selected CRYSTAL or VASP interface. The generated text file should be inspected for units, pressure convention, density, and frame before it is passed to ‘quantas elasticity run’.

Usage

quantas elasticity inpgen [OPTIONS] FILENAME

Options

-o, --output <outfile>

Output input file. Default: input base name + ‘_elasticity_input.dat’. Review the generated file before using it as scientific input.

-i, --interface <interface>

Interface used to read the external output file. Review the generated file before using it as scientific input.

Default:

'crystal'

Options:

crystal | vasp

Arguments

FILENAME

Required argument

plot

Create two- and three-dimensional elasticity figures from a native HDF5 result.

FILENAME supplies the persisted tensor analysis. Stored fields are reused when possible; explicit angular options can rebuild a plotted 3D surface at another resolution without modifying the archive. All styling options affect rendering only.

Usage

quantas elasticity plot [OPTIONS] FILENAME

Options

-o, --output <outfile>

Base name for output figures. Default: input file base name. This affects the generated figure only and does not modify the stored scientific result.

--2d

Render 2D principal-plane plots. This affects the generated figure only and does not modify the stored scientific result.

--3d

Render 3D elasticity surfaces. This affects the generated figure only and does not modify the stored scientific result.

--ntheta <ntheta>

Rebuild plotted 3D surfaces with this many polar samples instead of the stored/default value. The override changes the plotted sampling but does not rewrite FILENAME.

--nphi <nphi>

Rebuild plotted 3D surfaces with this many azimuthal samples. Use it together with ‘–ntheta’ for a controlled visual convergence check; the HDF5 archive is not modified.

--property <properties>

Elastic property to plot. Repeat to select multiple properties. This affects the generated figure only and does not modify the stored scientific result.

Options:

young | compressibility | shear | poisson

--geometry <geometry>

Render physical-radius surfaces or values on a unit sphere. This affects the generated figure only and does not modify the stored scientific result.

Default:

'physical'

Options:

physical | unit-sphere

--color-mode <color_mode>

Color 3D surfaces uniformly or by the plotted property. This affects the generated figure only and does not modify the stored scientific result.

Default:

'property'

Options:

solid | property

--cmap <cmap>

Matplotlib colormap used when –color-mode=property. This affects the generated figure only and does not modify the stored scientific result.

Default:

'viridis'

--mesh, --no-mesh

Draw mesh edges on 3D surfaces. This affects the generated figure only and does not modify the stored scientific result.

Default:

False

--mesh-color <mesh_color>

Mesh edge color for 3D surfaces. This affects the generated figure only and does not modify the stored scientific result.

Default:

'black'

--mesh-linewidth <mesh_line_width>

Mesh edge line width for 3D surfaces. This affects the generated figure only and does not modify the stored scientific result.

Default:

0.5

--title, --no-title

Show or hide figure titles. This is a presentation choice; publication figures often omit titles in favor of external captions.

Default:

False

--preset <figure_preset>

Choose a named figure style. ‘screen’ favors interactive viewing, ‘publication’ uses print-oriented geometry and resolution, and ‘monochrome’ adds grayscale-safe rendering; the preset affects presentation only.

Default:

'screen'

Options:

screen | publication | monochrome

--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.

Arguments

FILENAME

Required argument

run

Run an elasticity calculation from a Quantas text input file.

FILENAME contains the stiffness tensor, density metadata when available, and the tensor convention. Scalar summaries and global directional extrema are always evaluated; ‘–2d’ and ‘–3d’ request sampled fields that can be stored and plotted. Rotation options transform the tensor into an analysis frame before any property is calculated.

Usage

quantas elasticity run [OPTIONS] FILENAME

Options

--2d

Calculate and store properties on the principal Cartesian planes. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--3d

Calculate and store three-dimensional directional data. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

--ntheta <ntheta>

Set angular samples along the polar coordinate. The default is 361 points for each 2D closed curve and 61 points for a 3D surface; increase this only after checking directional convergence.

--nphi <nphi>

Set azimuthal samples for stored 3D surfaces. The default ‘2 * ntheta - 1’ gives comparable angular spacing without duplicating the periodic endpoint.

--property <properties>

3D property to store or plot. Repeat to select multiple properties. Changing it changes the states, data, or directions evaluated and may therefore affect runtime and the stored result.

Options:

young | compressibility | shear | poisson

-p, --plot, --no-plot

Render requested 2D/3D figures after the calculation. This affects the generated figure only and does not modify the stored scientific result.

Default:

False

--geometry <geometry>

Three-dimensional radial representation. This affects the generated figure only and does not modify the stored scientific result.

Default:

'physical'

Options:

physical | unit-sphere

--color-mode <color_mode>

Use monochromatic surfaces or a property colormap. This affects the generated figure only and does not modify the stored scientific result.

Default:

'property'

Options:

solid | property

--cmap <cmap>

Colormap name. This affects the generated figure only and does not modify the stored scientific result.

Default:

'viridis'

--mesh, --no-mesh

Draw mesh edges on 3D surfaces. This affects the generated figure only and does not modify the stored scientific result.

Default:

False

--mesh-color <mesh_color>

Mesh edge color for 3D surfaces. This affects the generated figure only and does not modify the stored scientific result.

Default:

'black'

--mesh-linewidth <mesh_line_width>

Mesh edge line width for 3D surfaces. This affects the generated figure only and does not modify the stored scientific result.

Default:

0.5

--title, --no-title

Show or hide figure titles. This is a presentation choice; publication figures often omit titles in favor of external captions.

Default:

False

--plot-preset <figure_preset>

Choose a named figure style. ‘screen’ favors interactive viewing, ‘publication’ uses print-oriented geometry and resolution, and ‘monochrome’ adds grayscale-safe rendering; the preset affects presentation only.

Default:

'screen'

Options:

screen | publication | monochrome

-F, --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.

-o, --output <output>

Output HDF5 file. Default: input base name + ‘_elasticity.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

--rotate-xyz <X Y Z>

Rotate tensor components into a new analysis frame using right-handed fixed-axis angles about source X, then Y, then Z. The material is unchanged; only components and reported directions are transformed.

--rotation-matrix <rotation_matrix>

Read a proper 3 x 3 source-to-analysis component-transformation matrix from a text file. The rotation changes the reporting frame, not invariant elastic properties or the physical material.

Arguments

FILENAME

Required argument