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Merge branch 'master' into ADC
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commit
7c1a30a51a
@ -111,7 +111,7 @@ draft: false
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}
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})
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if (source !== undefined) {
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for (dat of submol.filter((d) => d !== source)) {
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for (const dat of submol.filter((d) => d !== source)) {
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dat.CopyExcitationsTypeFrom(source)
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}
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}
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@ -347,7 +347,7 @@ class dataFileBase {
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}
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});
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console.assert(double.length === 0, "Double found", double, dat.molecule, dat.method.toString())
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if (dat.DOI.string !== "10.1021/acs.jctc.8b01205") {
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if (dat.DOI!== null && dat.DOI.string !== "10.1021/acs.jctc.8b01205") {
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for (const ex of dat.excitations) {
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console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1 > 50 | ex.isUnsafe == true, "Must be unsafe", dat, ex)
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}
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