Gerhard R Wittreich, PhD, PE

icon indicating a website link https://www.linkedin.com/in/grwittreich icon indicating an email [email protected]

icon company University of Delaware icon location Hockessin, DE USA icon location An executive, author, and philanthropist with 41 years of chemical industry and academic experience.

Results 5 issues of Gerhard R Wittreich, PhD, PE

Allow spreadsheet entry for species with an emperical relationship (NASA, NASA9, Shomate)

Current spreadsheet entries support ab initio data from DFT simulations. pMuTT can also use empirical relationships (NASA, NASA9, Shomate) when creating input files for Chemkin (thermdat) or openMKM (therm.xml). Allow...

enhancement

Allow pMuTT to parse reaction strings with multiple reaction delimiters

Currently pMuTT only allows one reaction delimiter when parsing reaction strings. There are time when both reverisble and irreverisble reactions might be required. This would take more than one reaction...

enhancement

xlrd, used by Pandas to read Excel files no longer supports .xlsx Excel workbook files

4 comment

**Version of pMuTT** pmutt 1.2.21 **Describe the bug** Version 2.0+ of xlrd no longer supports reading Excel .xlxs files. This is the default Excel workbook file for current Excel version....

bug

write_thermdat writes incorrect phase in thermdat

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...

bug

Temperatures input as list are not converted to float

pMuTT v1.4.17 v1.4.17 contained a bug fix that enforced temperature inputs to thermodynamic calculations to be of astype float. The fix works for single values and ndarrays, but not for...

bug