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Manuscript/QUEST_WIREs.tex
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@ -661,18 +661,18 @@ MAE & & 0.22 & 0.16 & 0.22 & 0.11 & 0.12 & 0.05 & 0.04 & 0.02 & 0.20 & 0.22
\alert{Here comes the description of Mika's website.} \alert{Here comes the description of Mika's website.}
Here we describe the feature of the website that we have specifically designed to gather the entire data generated during these last few years. Here we describe the feature of the website that we have specifically designed to gather the entire data generated during these last few years.
Thanks to this website, one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, etc. Thanks to this website, one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, etc.
%=======================
{ {
\newcommand{\meth}{\text{meth}} \newcommand{\meth}{\text{meth}}
\newcommand{\err}{\mathcal{E}} \newcommand{\err}{\mathcal{E}}
\newcommand{\nEx}{X} \newcommand{\nEx}{X}
\newcommand{\nExnn}{\mathcal{X}} \newcommand{\nExnn}{\mathcal{X}}
%=======================
\subsection{Introduction} \subsection{Introduction}
\label{sec:websiteIntro} \label{sec:websiteIntro}
%======================= %=======================
The previous QUEST publications \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d} expose vertical excitation data, some statistics were provided considering the most relevant parameters. The previous QUEST publications \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d} expose vertical excitation data, some statistics were provided considering the most relevant parameters.
But depending to the specific interest of quantum chemist this parameter selection can be irrelevant for his study. But depending to the specific interest of quantum chemist this parameter selection can be irrelevant for his study.
Furthermore to determine the accuracy of a new method it must be compared with reference data such as those of the QUEST project. Furthermore to determine the accuracy of a new method, it must be compared with reference data, such as those of the QUEST project.
For this we have to calculate the same type of statistics for the new method. The QUESTDB website was created exactly for that. For this we have to calculate the same type of statistics for the new method. The QUESTDB website was created exactly for that.
%======================= %=======================
\subsection{Specification} \subsection{Specification}
@ -681,14 +681,16 @@ Consider
The website specification are the following The website specification are the following
\begin{itemize} \begin{itemize}
\item Display the QUEST excitations energy value as table \item Display the QUEST excitations energy value as table
\item Allow to import local file from the local computer \item Allow to import local files from the local computer
\item Allow to filter data with various parameters \item Allow to filter data with various parameters
\item Calculate statistics from this parameters \item Calculate statistics from these parameters
\item Display a box plot graph to easily show the methods accuracy \item Display a box plot graph to easily show the methods accuracy
\end{itemize} \end{itemize}
this solve the issues described at \ref{sec:websiteIntro} this solve the issues described at \ref{sec:websiteIntro}
%=======================
\subsection{Project} \subsection{Project}
%=======================
The project containing two parts The project containing two parts
%------------------------------------------------ %------------------------------------------------
@ -731,22 +733,23 @@ On the website the statistics are forwarded in a table and in a box plot graph.
\subsubsection{Data generation tools} \subsubsection{Data generation tools}
\label{sec:tools} \label{sec:tools}
%------------------------------------------------ %------------------------------------------------
There are currently two main tool to generate data \texttt{datafileBuilder} and \texttt{ADC25generator} There are currently two main tools to generate data \texttt{datafileBuilder} and \texttt{ADC25generator}
\paragraph{datafileBuilder} \paragraph{datafileBuilder}
The \texttt{datafileBuilder} tool is used to build datafile from {\LaTeX} \texttt{tabular}. The \texttt{datafileBuilder} tool is used to build datafile from {\LaTeX} \texttt{tabular}.
The \texttt{tabular} is associated to some options and {\LaTeX} \texttt{\textbackslash newcommand} parsed by the main script and the \texttt{tabular} environment is converted to a \texttt{NumPy} 2d array. The \texttt{tabular} is associated to some options and {\LaTeX} \texttt{\textbackslash newcommand} parsed by the main script and the \texttt{tabular} environment is converted to a \texttt{NumPy} 2d array.
So the options, \texttt{\textbackslash newcommand} and 2d array are passed to the appropriate table parser module chosen using the the \texttt{\\formatName} option in the input file. So the options, the {\LaTeX} \texttt{\textbackslash newcommand} to apply and the 2d array that represents the tabular environment are passed to the appropriate table parser module chosen using the \texttt{\textbackslash formatName} option in the input file.
Each module is responsible to parse the \texttt{tabular} and return all the corresponding dataFiles as object. Each module is responsible to parse the \texttt{tabular} and return all the corresponding dataFiles as object.
After theses object are outputted to files by the main script. Theses file can be used in the website. After, the main script output these objects to the corresponding files. Theses files can be used in the website
The modular aspect of this tool give us enough flexibility to easily convert0 many type of {\LaTeX} \texttt{tabular} to an uniformized file format. By importing it temporarily or to make a pull request for the new data.
The modular aspect of this tool gives us enough flexibility to easily convert many types of {\LaTeX} \texttt{tabular} to a uniformed file format.
\paragraph*{ADC25generator} \paragraph*{ADC25generator}
The \texttt{ADC25generator} tool merge ADC(2) and ADC(3) metadata and calculate the ADC(2.3) energy as The \texttt{ADC25generator} tool merge ADC(2) and ADC(3) metadata and calculate the ADC(2.5) energy from ADC(2) ADC(3) as
\begin{equation} \begin{equation}
E_\text{ADC(23)} = \frac{E_\text{ADC(2)}+E_\text{ADC(3)}}{2} E_\text{ADC(2.5)} = \frac{E_\text{ADC(2)}+E_\text{ADC(3)}}{2}
\end{equation} \end{equation}
And the value is considered as not safe when one or more value as not safe And the value is considered as not safe when one or more value as not safe
\begin{equation} \begin{equation}
\mathrm{unsafe}_\text{ADC(23)} = \mathrm{unsafe}_\text{ADC(2)} \lor \mathrm{unsafe}_\text{ADC(3)} \mathrm{unsafe}_\text{ADC(2.5)} = \mathrm{unsafe}_\text{ADC(2)} \lor \mathrm{unsafe}_\text{ADC(3)}
\end{equation} \end{equation}
} }
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