PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-24 13:23:40 +01:00
Code Releases Activity

Update README

Browse Source
This commit is contained in:
Anthony Scemama 2020-11-24 19:17:23 +01:00
parent 66636ad021
commit daef56c12e
1 changed files with 43 additions and 32 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

75
README.md
View File

@ -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.