diff --git a/README.md b/README.md index 899264e7..a8fa118e 100644 --- a/README.md +++ b/README.md @@ -1,17 +1,19 @@ # QUEST Website -## Introduction +This repository contains the QUEST database, and a web application to +plot statistical indicators. The web app is built using the +[hugo](https://gohugo.io/) static website generator with the +[beautifulhugo](https://themes.gohugo.io/beautifulhugo/) theme. -The QUEST website has been designed to gather and analyze the highly-accurate vertical excitation energies produced by the [QUEST project](https://doi.org/10.1021/acs.jpclett.0c00014). -The QUEST database contains more than 470 accurate vertical excitation energies of various natures ($\pi \to \pi^{*}$, $n \to \pi^{*}$, double excitation, Rydberg, singlet, doublet, triplet, etc) for small- and medium-sized molecules. -These values have been obtained using a combination of high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets. -One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons. -Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug-cc-pVTZ basis set, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for each of these transitions. -Thanks to the present 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. +All the data are stored in the [data](static/data) directory. + +## Requirements + +- [Hugo >= 0.48](https://gohugo.io/getting-started/installing/#quick-install) ## Quick start -To clone this website and use it locally please run the following commands. +To clone this website and use it locally, run the following commands. ```bash git clone --recurse-submodules https://github.com/LCPQ/QUESTDB_website/ @@ -19,33 +21,42 @@ cd QUESTDB_website make serve ``` -Now you can use your favorite browser to navigate to the website using the URL showed by Hugo in your terminal (normally http://localhost:1313) +Now you can use your browser to navigate to the website using the URL +given by Hugo in your terminal (usually http://localhost:1313) -## Repository content +## The QUEST database -### The website +The QUEST website has been designed to gather and analyze the +highly-accurate vertical excitation energies produced by the [QUEST +project](https://doi.org/10.1021/acs.jpclett.0c00014). The QUEST +database contains more than 470 accurate vertical excitation energies +of various natures ($\pi \to \pi^{*}$, $n \to \pi^{*}$, double +excitation, Rydberg, singlet, doublet, triplet, etc) for small- and +medium-sized molecules. These values have been obtained using a +combination of high-order coupled cluster and selected configuration +interaction calculations using increasingly large diffuse basis sets. +One of the key aspect of the QUEST dataset is that it does not rely on +any experimental values, avoiding potential biases inherently linked +to experiments and facilitating in the process theoretical cross +comparisons. Following this composite protocol, we have been able to +produce theoretical best estimates (TBEs) with the aug-cc-pVTZ basis +set, as well as basis set corrected TBEs (i.e., near the complete +basis set limit) for each of these transitions. Thanks to the present +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. -The main part of this repository is the website. It is built using the [hugo](https://gohugo.io/) static website generator with the [beautifulhugo](https://themes.gohugo.io/beautifulhugo/) theme. +### The tools -All the data are stored in the [data](static/data) directory. +[tools](tools/) a series of python scripts used to generate data: -### The tools. +- `datafileBuilder`: A python script to generate data from custom LaTeX input + file. See [examples](docs/examples). +- `metarecover`: A python script is used to regenerate the metadata from the + previous git history state. So you can remove a data file to regenerate it + from a LaTeX input file with `datafileBuilder` and recover the metadata + from the previous version using `metarecover`. +- `ADC25generator`: script used to build `ADC(2.5)` data files from `ADC(2)` and `ADC(3)` data files. +- `generate_data`: script used to wrap all data file into one `database.json` file. -The second part is the [tools](tools/) a series of python scripts used to generate data. - -#### datafileBuilder - -A python script to generate data from custom LaTeX input file see [examples](docs/examples). - -#### metarecover - -The `metarecover` python script is used to regenerate the metadata from the previous git history state. -So you can remove a data file to regenerate it from a LaTeX input file with `datafileBuilder` and recover the metadata from the previous version using `metarecover`. - -#### ADC25generator - -The `ADC25generator` is used to build `ADC(2.5)` data files from `ADC(2)` and `ADC(3)` data files. - -### generate_data - -The `generate_data` script is used to wrap all data file into one `database.json` file.