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Writing cry-file A-cards from crystalStucture #2

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eandklahn opened this issue Jun 18, 2019 · 1 comment

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eandklahn commented Jun 18, 2019

crystalStructure-class does not save the Uiso-value from the cif-file when the Utype is Uani

It is a problem because generating a cry-file when occupancies are not 1 requires the Uiso-value to be put into the A-card

eandklahn added the enhancement label

eandklahn self-assigned this

eandklahn changed the title ~~Writing cry-files from crystalStucture~~ Writing cry-file A-cards from crystalStucture

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eandklahn commented Jun 18, 2019

Can the Uiso-value just be set to 1? Maybe CHILSQ ignores it when reading the T-card for the atom

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