a ɝh5#@sddlZddlZddlZddlZddlZejejeZ eje Z e ejvr^ej e ddl m ZddlmZddlmZddlZddlZddlZddlmZddlmZddZddZdS)N) Structure)SpacegroupAnalyzercCsd}zd|ddd|ddd|ddd |d dd |d dd |ddd|ddd|ddd|d|ddd}Wn.ty}zt|WYd}~n d}~00|S)z Display calculation results Args: df: DataFrame containing calculation results Returns: template: HTML template string containing results z@$$\kappa_L=A\frac{M V^{\frac{1}{3}} \theta_a^3}{\gamma^2 T n} $$zA The number of atoms of the crystal structure is Number of Atomsrz=.
The volume of the crystal structure is Volume (Å3)uO Å$^3$.
The total atomic mass of the crystal structure is the total atomic mass (amu)zG amu.
The Bulk modulus of the crystal structure is Bulk modulus (GPa)zH GPa.
The Shear modulus of the crystal structure is Shear modulus (GPa)zI GPa.
The sound velocity of the crystal structure is Speed of sound (m s-1)zV m/s.
The Acoustic Debye Temperature of the crystal structure is Acoustic Debye Temperature (K)uM K.
The Grüneisen parameter of the crystal structure is Grüneisen parameterzJ.
The formula of the lattice thermal conductivity is: zE.
The calculated lattice thermal conductivity is Kappa_Slack (W m-1 K-1)u W/(m·K).
N) Exceptionstwrite)dfZformulatemplateer&/var/www/html/AI4Kappa/Pages/KappaP.pydisplay_resultss4            rc Csttdtjd}tjj}tj|d}tjjrTt tj|d}i}|D]}zxtj |}t tjdr|tjj vrtjj |||<t d|n0t|}t|}|} | ||<t d|WqRty(} z@t|dt| t|td |d WYd } ~ qRd } ~ 00qR|s@td d St|\}} t| d kr^| d } tj|| } t| }tj|d}t|\}}z8t|d |t|t ||d }Wt!|n t!|0t"|dd |dd D]Z\}}zBt||t|t ||}t#j$||ddd}Wt!|n t!|0qzztdt%|}|j&rtdWWt'|t(|d St#j$||ddd}|j&rtdWWt'|t(|d St)*|}t)+|}t),|d}t)-|}gd}|j.d d |f}|j&rPtdWWt'|t(|d St/|tdt|j0d kr~|j0d nd}td|tdtj|ddtd|j&st1|}tj2|ddtdWnDty"} z*tdt| tdWYd } ~ n d } ~ 00Wt'|t(|nt'|t(|0n t3dd}tj2|ddd S)zMain application functionKappaP.modelz*.cifprimitive_structuresz%Using cached primitive structure for z$Created new primitive structure for z Invalid CIF file: zInvalid CIF file z has been deleted.NzNo valid CIF files found.rztest_results.csvT) left_index right_indexz---z.Failed to extract crystal data from CIF files.z.Failed to merge crystal data with predictions.) rzDensity (g cm-3)rrrrz-Sound velocity of the transverse wave (m s-1)z,Sound velocity of the longitude wave (m s-1)r z Poisson ratior r r z5No data was generated. Please check your input files.zNo filez,The file name of displaying crystalline is: z1The information of uploaded crystal structure is:)unsafe_allow_htmlzAn error occurred: z,Please check your input files and try again.z-Please upload CIF files in the sidebar first.aP

We strive to have clear documentation and examples to help everyone with using KappaP on their own. We will happily fix issues in the documentation and examples should you find any, however, we will not be able to offer extensive user support and training, except for our collaborators.

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