mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 13:41:50 +02:00
Merge branch 'master' into QUEST5
This commit is contained in:
commit
b2827e2353
@ -99,12 +99,12 @@ draft: false
|
||||
var data= await loadAllData()
|
||||
window.defaultDats = []
|
||||
for (const sub of Object.values(data)) {
|
||||
for (const doi of uniq(sub.map(d => d.DOI.string))) {
|
||||
const subdoi = sub.filter(d => d.DOI.string === doi)
|
||||
for (const doi of uniq(sub.map(d => (d.DOI == null ? "" : d.DOI.string)))) {
|
||||
const subdoi = sub.filter(d => (d.DOI == null ? "" : d.DOI.string) === doi)
|
||||
for (mol of uniq(subdoi.map(d => d.molecule))) {
|
||||
const submol = subdoi.filter(d => d.molecule === mol)
|
||||
const source = submol.find((d) => {
|
||||
if (d.DOI.string === "10.1021/acs.jctc.8b01205") {
|
||||
if ((d.DOI == null ? "" : d.DOI.string) === "10.1021/acs.jctc.8b01205") {
|
||||
return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
|
||||
} else {
|
||||
return d.method.isTBE
|
||||
@ -120,11 +120,24 @@ draft: false
|
||||
|
||||
window.defaultDats = window.defaultDats.concat(sub)
|
||||
}
|
||||
await doiCache.addRange(Array.from(new Set(window.defaultDats.map(d=>d.DOI.string))))
|
||||
await doiCache.addRange(Array.from(new Set(window.defaultDats.filter(d=>d.DOI!==null).map(d=>d.DOI.string))))
|
||||
window.defaultDats = window.defaultDats.sort((datfa,datfb)=>{
|
||||
const puba = doiCache.get(datfa.DOI.string).format('data', { format: 'object' })[0]
|
||||
const pubb = doiCache.get(datfb.DOI.string).format('data', { format: 'object' })[0]
|
||||
return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb)
|
||||
const DOIa=datfa.DOI
|
||||
const DOIb=datfb.DOI
|
||||
if (DOIa == null && DOIb == null) {
|
||||
return 0
|
||||
}
|
||||
else if (DOIa == null){
|
||||
return 1
|
||||
}
|
||||
else if (DOIb == null){
|
||||
return -1
|
||||
}
|
||||
else {
|
||||
const puba = doiCache.get(DOIa.string).format('data', { format: 'object' })[0]
|
||||
const pubb = doiCache.get(DOIb.string).format('data', { format: 'object' })[0]
|
||||
return pubUtils.getIssuedDate(puba) - pubUtils.getIssuedDate(pubb)
|
||||
}
|
||||
})
|
||||
processingIndicator.isActive = false
|
||||
reloadCustomFiles()
|
||||
@ -194,7 +207,8 @@ draft: false
|
||||
const sets = await (async () => {
|
||||
if (name === "DOI") {
|
||||
const publis = await getPublis()
|
||||
const sets = publis.sets
|
||||
var sets = publis.sets
|
||||
sets.set("","Unknow set")
|
||||
return sets
|
||||
}
|
||||
else {
|
||||
@ -238,7 +252,7 @@ draft: false
|
||||
case "basis":
|
||||
return data.method.basis
|
||||
case "DOI":
|
||||
return data.DOI.string
|
||||
return data.DOI === null ? "" : data.DOI.string
|
||||
default:
|
||||
return data[name]
|
||||
break;
|
||||
@ -256,7 +270,7 @@ draft: false
|
||||
if (!(sdatdic.has(key))) {
|
||||
sdatdic.set(key, new Map())
|
||||
}
|
||||
const myT1s = T1ref.get(d.DOI.string).get(d.molecule)
|
||||
const myT1s = T1ref.get(d.DOI == null ? "" : d.DOI.string).get(d.molecule)
|
||||
for (const exc of d.excitations) {
|
||||
var allowT1 = false
|
||||
const T1Key = JSON.stringify((exc.initial, exc.final))
|
||||
@ -367,14 +381,14 @@ draft: false
|
||||
})
|
||||
})
|
||||
window.T1ref = new Map()
|
||||
var dois = new Set(window.filtData.map((d) => d.DOI.string))
|
||||
var dois = new Set(window.filtData.map((d) =>d.DOI===null ? "" : d.DOI.string))
|
||||
var mols = new Set(window.filtData.map((d) => d.molecule))
|
||||
await window.doiCache.addRange(dois)
|
||||
for (const doi of dois) {
|
||||
window.T1ref.set(doi, new Map())
|
||||
for (const mol of mols) {
|
||||
window.T1ref.get(doi).set(mol, new Map())
|
||||
var TBESortdat = window.dats.filter(d => d.DOI.string === doi && d.molecule === mol).sort((d1, d2) => {
|
||||
var TBESortdat = window.dats.filter(d => (d.DOI === null ? "" : d.DOI.string) === doi && d.molecule === mol).sort((d1, d2) => {
|
||||
if (d1.method.isTBE && !d2.method.isTBE) {
|
||||
return -1
|
||||
} else if (!d1.method.isTBE && d2.method.isTBE) {
|
||||
@ -398,7 +412,7 @@ draft: false
|
||||
}
|
||||
}
|
||||
$(sel_ref).empty()
|
||||
for (const el of uniq(window.filtData.map(d => [d.method, d.DOI.string]))) {
|
||||
for (const el of uniq(window.filtData.map(d => [d.method, (d.DOI === null ? null : d.DOI.string)]))) {
|
||||
op = $("<option/>", {
|
||||
value: JSON.stringify(el)
|
||||
}).text(el[0])
|
||||
@ -413,10 +427,11 @@ draft: false
|
||||
var data = $("#data")
|
||||
$(data).empty();
|
||||
if (window.filtData.length > 0) {
|
||||
const sets = (await getPublis()).sets
|
||||
var sets = (await getPublis()).sets
|
||||
sets.set("","Unknow set")
|
||||
for (const doi of doiCache.keys()) {
|
||||
paperdata = window.filtData.filter((d) => {
|
||||
return d.DOI.string == doi
|
||||
return (d.DOI === null ? "" : d.DOI.string) == doi
|
||||
})
|
||||
var methods = uniq(paperdata.map(d => d.method))
|
||||
const sortedMethods = methods.sort((a, b) => {
|
||||
@ -451,7 +466,7 @@ draft: false
|
||||
datadic = new Map()
|
||||
for (const dat of paperdata) {
|
||||
const key1 = dat.molecule;
|
||||
const myT1s = T1ref.get(dat.DOI.string).get(dat.molecule)
|
||||
const myT1s = T1ref.get(dat.DOI == null ? "" : dat.DOI.string).get(dat.molecule)
|
||||
if (!datadic.has(key1)) {
|
||||
datadic.set(key1, new Map())
|
||||
}
|
||||
|
@ -20,7 +20,7 @@ draft: false
|
||||
window.onload = async function () {
|
||||
var div = document.getElementById("publis_div")
|
||||
const Cite = require("citation-js")
|
||||
const sdois = uniq(Object.values(await loadAllData()).flat().map(d => d.DOI.string))
|
||||
const sdois = uniq(Object.values(await loadAllData()).flat().filter(d => d.DOI !== null).map(d => d.DOI.string))
|
||||
const spubliscite = await Cite.async(sdois)
|
||||
const pubs = await getPublis()
|
||||
const uospublis = spubliscite.format('data', { format: 'object' })
|
||||
|
@ -2,6 +2,7 @@ from ..formatHandlerBase import formatHandlerBase
|
||||
from ..formatName import formatName
|
||||
from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector
|
||||
from ...utils import getValFromCell
|
||||
import numpy as np
|
||||
@formatName("line")
|
||||
class lineHandler(formatHandlerBase):
|
||||
def readFromTable(self,table):
|
||||
@ -11,7 +12,7 @@ class lineHandler(formatHandlerBase):
|
||||
mymolecule=str(col[0])
|
||||
mymethod=method(str(col[2]),str(col[1]))
|
||||
initialState=self.TexOps.initialStates[mymolecule]
|
||||
finsts=dataFileBase.convertState(table[3:,0],initialState,default=TexOps.defaultType,commands=commands)
|
||||
finsts=dataFileBase.convertState(table[3:,0],initialState,default=self.TexOps.defaultType,commands=self.commands)
|
||||
datacls=dict()
|
||||
for index,cell in enumerate(col[3:]):
|
||||
if str(cell)!="":
|
||||
|
Loading…
Reference in New Issue
Block a user