2020-09-11 11:58:33 +02:00
|
|
|
# QUEST Website
|
|
|
|
|
2020-11-24 19:17:23 +01:00
|
|
|
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.
|
2020-09-11 11:58:33 +02:00
|
|
|
|
2020-11-24 19:17:23 +01:00
|
|
|
All the data are stored in the [data](static/data) directory.
|
|
|
|
|
|
|
|
## Requirements
|
|
|
|
|
|
|
|
- [Hugo >= 0.48](https://gohugo.io/getting-started/installing/#quick-install)
|
2020-09-11 11:58:33 +02:00
|
|
|
|
|
|
|
## Quick start
|
|
|
|
|
2020-11-24 19:17:23 +01:00
|
|
|
To clone this website and use it locally, run the following commands.
|
2020-09-11 11:58:33 +02:00
|
|
|
|
|
|
|
```bash
|
2020-11-24 18:59:01 +01:00
|
|
|
git clone --recurse-submodules https://github.com/LCPQ/QUESTDB_website/
|
2020-10-29 18:11:14 +01:00
|
|
|
cd QUESTDB_website
|
2020-11-18 10:07:46 +01:00
|
|
|
make serve
|
2020-09-11 11:58:33 +02:00
|
|
|
```
|
|
|
|
|
2020-11-24 19:17:23 +01:00
|
|
|
Now you can use your browser to navigate to the website using the URL
|
|
|
|
given by Hugo in your terminal (usually http://localhost:1313)
|
|
|
|
|
|
|
|
## The QUEST database
|
|
|
|
|
|
|
|
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 tools
|
|
|
|
|
|
|
|
[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`: 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.
|
2020-11-18 10:07:46 +01:00
|
|
|
|