Closed qmc-robot closed 7 years ago
Comment by: markdewing
File: gamess-aldet-examples.tar.gz
Comment by: prckent
Were you able to reproduce the error from the sample files? Check with Miguel if needed.
Comment by: markdewing
Yes, I was able to reproduce the issue. (The bug report and the examples were excellent.)
Possible fixes
Comment by: prckent
My vote is #
3. It seems that a bit of wildcarding (ALP, ALPH, ALPHA? ) would help with robustness too.
First thing would be to add a testcase to the converter tests.
The converter is not very helpful in terms of printed messages and guidance. I had to check the tutorial.
Comment by: prckent
These issues are fixed by Mark Dewing. Full converter tests of the different combinations that we support are still needed; ideally GAMESS will write our XML at full precision.
Reported by: markdewing
Reported by Kevin Gasperich on the QMC google group, quoted below. Example files also attached.