From 18ad5fe902cf66552a63002472e430865689285b Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 10 Sep 2020 13:43:52 +0200 Subject: [PATCH 1/5] index --- content/_index.md | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/content/_index.md b/content/_index.md index df07a15f..08c68e02 100644 --- a/content/_index.md +++ b/content/_index.md @@ -4,12 +4,16 @@ date: 2019-08-29 09:00 draft: false --- -The QUEST project purpose to provide reference excitation energies in order to compare the precision of quantum chemistry methods by statistical calculations. This website is an integral part of this project and makes it possible to dynamically do statistical calculations to determine the best methods for a series of molecules. you can find references for the datasets in the [publication section](publications) +The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. +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. +This website is an integral part of this project and makes it possible to dynamically 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, and many others. -The statistics are showing as data table and as a graph (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)) +The corresponding literature references associated with the QUEST dataset can be found in the [publication section](publications) + +The statistics are represented as data table and graphs (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)) ## Example of charts -{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 set in the aug‑cc‑pVTZ basis for all single excitations" >}} +{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 in the aug‑cc‑pVTZ basis for single excitations" >}} From dcb8aae854dd251f4c86c40fcc0830ae36d0e2c5 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 10 Sep 2020 13:53:39 +0200 Subject: [PATCH 2/5] minor corrections --- content/_index.md | 12 +++++++----- content/funding.html | 10 +++++----- 2 files changed, 12 insertions(+), 10 deletions(-) diff --git a/content/_index.md b/content/_index.md index 08c68e02..66e62cfb 100644 --- a/content/_index.md +++ b/content/_index.md @@ -4,16 +4,18 @@ date: 2019-08-29 09:00 draft: false --- -The purpose of the QUEST project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. +## The QUEST database of excitation energies +The purpose of the [QUEST](about) project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. 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. -This website is an integral part of this project and makes it possible to dynamically 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, and many others. -The corresponding literature references associated with the QUEST dataset can be found in the [publication section](publications) +This website is an integral part of this project and makes it possible to dynamically 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, and many others. See the [DATASET section](dataset). -The statistics are represented as data table and graphs (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)) +The corresponding literature references associated with the QUEST dataset can be found in the [PUBLICATIONS section](publications). + +The statistics are represented as data table and graphs (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)). ## Example of charts -{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 in the aug‑cc‑pVTZ basis for single excitations" >}} +{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis" >}} diff --git a/content/funding.html b/content/funding.html index d3c2beb5..692aa2b5 100644 --- a/content/funding.html +++ b/content/funding.html @@ -8,16 +8,16 @@ This project has received funding from the Europ
PTEROSOR logo - ERC logo
+ ERC logo

-This work was performed using HPC ressources from GENCI-TGCC and from CALMIP (Toulouse). +Calculations related to this project were performed using HPC ressources from GENCI-TGCC and from CALMIP (Toulouse).
- GENCI logo
- CALMIP logo
+ GENCI logo + CALMIP logo

@@ -25,6 +25,6 @@ Funding from CNRS is also acknowledged.
- CNRS logo
+ CNRS logo

From 10fca197cc3055437705c524ec5b91bad1c50b73 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 10 Sep 2020 14:14:20 +0200 Subject: [PATCH 3/5] modifs --- content/dataset.html | 50 ++++++++++++++++++++++----------------- content/publications.html | 6 ++--- 2 files changed, 31 insertions(+), 25 deletions(-) diff --git a/content/dataset.html b/content/dataset.html index be5617f6..45a93c1c 100644 --- a/content/dataset.html +++ b/content/dataset.html @@ -632,58 +632,60 @@ draft: false

- On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked - with a red asterisk (*) are mandatory). + This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method. + All fields marked with an asterisk (*) are mandatory).

Import custom files

- Import custom files to compare it's data to the reference datasets. + Import a custom file to compare its data to the reference dataset.

- +
+
Data selection -

Choose each parameter (of course you can select multiple values for each) you can use the button to select all items

- +
- +

- +
- +
+
- Vertical excitation kind -

Choose what kind of vertical excitations you want

+ Nature of vertical excitations +

Select the kind of vertical excitations you want to consider

+
Filters -

Choose other excitation parameters you want

+

Select nature of the excited states and/or transitions

    -

    Choose if you want to include unsafe values in statistics

    +

    Select if you want to include unsafe reference values in the statistics

+
\(\mathrm{\%T_1}\) -

Chose the range of \(\mathrm{\%T_1}\) range using the two number box

+

Select the range of single-excitation percentage \(\mathrm{\%T_1}\) of the transitions

\(\leq \mathrm{\%T_1} \leq\)
+
- statistics -

Select a reference from already selected data (by default first -it's the TBE if present- is already selected)

+ Reference data for statistical analyses +

Select a reference from already selected data (by default TBE if selected)

+
-

Now you can see the list of selected data and some statistics about these data

+

List of selected data and their corresponding statistical analysis

@@ -765,4 +771,4 @@ draft: false
-{{< waitModal >}} \ No newline at end of file +{{< waitModal >}} diff --git a/content/publications.html b/content/publications.html index 53bc6c78..ff0e1408 100644 --- a/content/publications.html +++ b/content/publications.html @@ -52,12 +52,12 @@ draft: false
-

Sets

+

The QUEST subsets

-

Others

+

Review articles about the QUEST project

-{{< waitModal >}} \ No newline at end of file +{{< waitModal >}} From 69cbfd3a81606cb145d39a338ddcc0f98bfbadc1 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 10 Sep 2020 14:34:47 +0200 Subject: [PATCH 4/5] addons --- config.toml | 36 +++++++++++++++++++++++++++++++++--- 1 file changed, 33 insertions(+), 3 deletions(-) diff --git a/config.toml b/config.toml index 09fa4a39..99d437e6 100644 --- a/config.toml +++ b/config.toml @@ -1,7 +1,7 @@ baseURL = "localhost:8080" languageCode = "en-us" DateForm = "12-30-2006" -title = "QUEST" +title = "QUEST: a database of highly-accurate excitation energies" DefaultContentLanguage = "en" theme = "beautifulhugo" [Params] @@ -9,7 +9,7 @@ theme = "beautifulhugo" subtitle = "QUantum Excited STates database" [[Params.bigimg]] src = "data/publis/10/1021/acs/jctc/8b00406/picture.jpeg" - desc = "A mountaineering analogy of the QUEST project" + desc = "A mountaineering strategy to excited states" [markup] [markup.goldmark] [markup.goldmark.renderer] @@ -109,4 +109,34 @@ theme = "beautifulhugo" name = "Gaussian" url = "https://gaussian.com" weight = 8 - \ No newline at end of file + +[[menu.main]] + parent="external" + name = "Q-Chem" + url = "https://q-chem.com" + weight = 9 + +[[menu.main]] + parent="external" + name = "Psi4" + url = "http://www.psicode.org" + weight = 10 + +[[menu.main]] + parent="external" + name = "Turbomole" + url = "https://www.turbomole.org" + weight = 11 + +[[menu.main]] + parent="external" + name = "CFOUR" + url = "http://www.cfour.de" + weight = 12 + +[[menu.main]] + parent="external" + name = "Molpro" + url = "https://www.molpro.net" + weight = 13 + From 415a5fca9f00fdd2e0b8392b84e3046c8754af33 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 15:08:41 +0200 Subject: [PATCH 5/5] Fix DOI metadata no longer exists. --- tools/lib/data.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index 5a530048..29f477c9 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -184,7 +184,7 @@ class oneStateDataFileBase(dataFileBase): def getMetadata(self): dic=super(oneStateDataFileBase,self).getMetadata() dic["geom"]= "" if self.geometry is None else self.geometry.toDataString() - dic.move_to_end("DOI") + dic.move_to_end("article") return dic class AbsDataFile(oneStateDataFileBase):