abipy.tools.elate namespace

Submodules

abipy.tools.elate.elastic module

abipy.tools.elate.elastic.removeHTMLTags(s)[source]: Remove HTML tags, notably for use as page title

abipy.tools.elate.elastic.finishWebPage(outbuffer)[source]: Write the footer and finish the page

abipy.tools.elate.elastic.writeHeader(outbuffer, title='Elastic Tensor Analysis')[source]: Write the header of the HTML page

abipy.tools.elate.elastic.printTitle(outbuffer, title='Elastic Tensor Analysis')[source]

abipy.tools.elate.elastic.write3DPlotData(dataX, dataY, dataZ, dataR, n, opacity=1.0)[source]

abipy.tools.elate.elastic.make3DPlot(func, legend='', width=600, height=600, npoints=200)[source]

abipy.tools.elate.elastic.make3DPlotPosNeg(func, legend='', width=600, height=600, npoints=200)[source]

abipy.tools.elate.elastic.make3DPlot2(func, legend='', width=600, height=600, npoints=50)[source]

abipy.tools.elate.elastic.make3DPlot3(func, legend='', width=600, height=600, npoints=50)[source]

abipy.tools.elate.elastic.writePolarPlotData(dataX, dataY, suffix)[source]: Write data for a polar plot, taking care of the center of inversion

abipy.tools.elate.elastic.makePolarPlot(func, maxrad, legend='', p='xy', width=300, height=300, npoints=90, color='#009010', linewidth=2)[source]

abipy.tools.elate.elastic.makePolarPlotPosNeg(func, maxrad, legend='', p='xy', width=300, height=300, npoints=90, linewidth=2)[source]

abipy.tools.elate.elastic.makePolarPlot2(func, maxrad, legend='', p='xy', width=300, height=300, npoints=61, linewidth=2)[source]

abipy.tools.elate.elastic.makePolarPlot3(func, maxrad, legend='', p='xy', width=300, height=300, npoints=61, linewidth=2)[source]

abipy.tools.elate.elastic.dirVec(theta, phi)[source]

abipy.tools.elate.elastic.dirVec1(theta, phi, chi)[source]

abipy.tools.elate.elastic.dirVec2(theta, phi, chi)[source]

abipy.tools.elate.elastic.minimize(func, dim)[source]

abipy.tools.elate.elastic.maximize(func, dim)[source]

class abipy.tools.elate.elastic.Elastic(s)[source]

Bases: object

An elastic tensor, along with methods to access it

isOrthorhombic()[source]

isCubic()[source]

Young(x)[source]

Young_2(x, y)[source]

LC(x)[source]

LC_2(x, y)[source]

shear(x)[source]

Poisson(x)[source]

averages()[source]

shear2D(x)[source]

shear3D(x, y, guess1=1.5707963267948966, guess2=1.5707963267948966)[source]

Poisson2D(x)[source]

poisson3D(x, y, guess1=1.5707963267948966, guess2=1.5707963267948966)[source]

class abipy.tools.elate.elastic.ElasticOrtho(arg)[source]

Bases: Elastic

An elastic tensor, for the specific case of an orthorhombic system

Young(x)[source]

LC(x)[source]

shear(x)[source]

Poisson(x)[source]

abipy.tools.elate.elastic.queryMaterials(query, mapiKey)[source]: Return a list of material IDs for a given query string

abipy.tools.elate.elastic.queryElasticityV2(mat, mapiKey)[source]: Return elastic properties for a given material ID, using V2 MAPI

abipy.tools.elate.elastic.ELATE_MaterialsProject(query, mapiKey)[source]: Call ELATE with a query from the Materials Project

abipy.tools.elate.elastic.ELATE(matrix, sysname)[source]: ELATE performs the calculation and plots every property in 2D

abipy.tools.elate.elastic.wait3D(matrix, sysname, job)[source]: Display a waiting page while we calculate a 3D plot

abipy.tools.elate.elastic.plot3D(matrix, sysname, job)[source]: Display a 3D plot

abipy.tools.elate.elastic.YOUNG3D(matrix, sysname)[source]

abipy.tools.elate.elastic.LC3D(matrix, sysname)[source]

abipy.tools.elate.elastic.SHEAR3D(matrix, sysname)[source]

abipy.tools.elate.elastic.POISSON3D(matrix, sysname)[source]