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write_thermdat writes incorrect phase in thermdat #166

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wittregr opened this issue Jul 2, 2020 · 0 comments
Open

write_thermdat writes incorrect phase in thermdat #166

wittregr opened this issue Jul 2, 2020 · 0 comments
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@wittregr
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wittregr commented Jul 2, 2020

pMuTT v 1.2.20

When an Excel spreadsheet is used as an input spreadsheet for openMKM and the phase field is used to represent the catalyst site (terrace, step, etc) the incorrect phase designation is put in the phase field in the thermdat file.

Example
When the openMKM phase is TERRACE the phase field in thermdat is 'T"

This does not appear to impact Chemkin's functionality
This will only happen if a spreadsheet originally used for openMKM is then used for Chemkin
The issue is that the phase field in the Excel input file has two different meanings depending on the end-use (write thermdat or write openMKM input files)

@wittregr wittregr added the bug Something isn't working label Jul 2, 2020
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