DatafileBuilder

DatafileBuilder.py is a script to read a \LaTeX tabular environment to data file for the website

Requirement

To run the script you must have this two elements

Python≥3
TexSoup

Warning

There is absolutly no guarantee of success

Example input

\newcommand{\TDDFT}{TD-DFT}
\newcommand{\CASSCF}{CASSCF}
\newcommand{\CASPT}{CASPT2}
\newcommand{\ADC}[1]{ADC(#1)}
\newcommand{\CC}[1]{CC#1}
\newcommand{\CCSD}{CCSD}
\newcommand{\EOMCCSD}{EOM-CCSD}
\newcommand{\CCSDT}{CCSDT}
\newcommand{\CCSDTQ}{CCSDTQ}
\newcommand{\CCSDTQP}{CCSDTQP}
\newcommand{\CI}{CI}
\newcommand{\sCI}{sCI}
\newcommand{\exCI}{exFCI}
\newcommand{\FCI}{FCI}

% basis
\newcommand{\AVDZ}{aug-cc-pVDZ}
\newcommand{\AVTZ}{aug-cc-pVTZ}
\newcommand{\DAVTZ}{d-aug-cc-pVTZ}
\newcommand{\AVQZ}{aug-cc-pVQZ}
\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
\newcommand{\AVPZ}{aug-cc-pV5Z}
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
\newcommand{\PopleDZ}{6-31+G(d)}

% greek shortcut
\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}

\begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.9cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.9cm}|p{.6cm}p{1.1cm}p{.9cm}|p{.7cm}p{.7cm}p{.7cm}}
             \multicolumn{16}{c}{Water}\\
            & \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\
    State   & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ}  & {\exCI}& {\CC{3}} & {\CCSDT}   & {\exCI} & Exp.$^a$ & Th.$^b$ & Th.$^c$\\
    $^1B_1 (n \rightarrow 3s)$  &7.51&7.50&7.53&7.53&7.53   &7.60&7.59&7.62&7.62    &7.65   &7.64   &7.68   &7.41 &7.81&7.57\\
    $^1A_2 (n \rightarrow 3p)$  &9.29&9.28&9.31&9.32&9.32   &9.38&9.37&9.40&9.41    &9.43   &9.41   &9.46   &9.20 &9.30&9.33\\
    $^1A_1 (n \rightarrow 3s)$  &9.92&9.90&9.94&9.94&9.94   &9.97&9.95&9.98&9.99    &10.00  &9.98   &10.02  &9.67 &9.91&9.91\\
    $^3B_1 (n \rightarrow 3s)$  &7.13&7.11&7.14&7.14&7.14   &7.23&7.22&7.24&7.25    &7.28   &7.26   &7.30   &7.20 &7.42&7.21\\
    $^3A_2 (n \rightarrow 3p)$  &9.12&9.11&9.14&9.14&9.14   &9.22&9.20&9.23&9.24    &9.26   &9.25   &9.28   &8.90 &9.42&9.19\\
    $^3A_1 (n \rightarrow 3s)$  &9.47&9.45&9.48&9.49&9.49   &9.52&9.50&9.53&9.54    &9.56   &9.54   &9.58   &9.46 &9.78&9.50\\
\end{tabular}

all ‘\newcommand’ are applied to the cell of the tabular and the tabular is parsed to extract data

General rules

The general rules to extract data correctly are:

A $ must not follow another $ put space between them.
The column number must be the same on each line in tabular
Please respect the format of each tabular
Use standard \LaTeX for the multicolumn command and not a wrapper
In general use standard \LaTeX instead of dirty form for example
```
$A''$ % Bad
$A^"$ % Bad
$A^{\prime\prime}$ %Good
```
D’ont put comment at the end of tabular row (this cause a TexSoup bug)
Only tabular environment is supported please convert longtable and other table format to `tabular
Only \newcommand are supported please convert \def and \NewDocumentCommand
After executing all commands the basis and methods name must be \LaTeX free (only plan text)

Unsafe values

Unsafe value (value that must not included in the statistics table and graph) must be in emphasis like

\emph{6.2}

\emph{6.2}

that set the unsafe

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