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QMTP fails on every species and QMTP Library prints all zero values #280
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could you provide the commit hash of the "latest" master branch? |
And at the commit with the hash: 4a315df On Thu, Nov 29, 2012 at 3:55 PM, nickvandewiele notifications@github.comwrote:
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You could try cherry-picking @nyee's latest commits: |
I have cherry-picked those commits onto GreenGroup/master. That should make it behave better when your QMTP jobs fail. |
The junk numbers are something that I fixed and should be in the latest commit. I'm not exactly sure why it is failing though. I recall seeing that pm3 was the source for benzene thermo for some of the previous JP10 models, so it must have worked on benzene before. |
The problem was that (Aside: I notice that SYMMETRY is GPL code. I'm not sure what that means for us in terms of use of and distribution with RMG.) (Aside 2: Our link in the documentation to the InChI webpage is no longer valid. The InChI code is LGPL, so we are fine there.) |
re: aside 1:
I think it's fair to say that we use the symmetry program, but we are not part of the same program, so I think we're OK. We don't distribute it, anyway - if you run "make symmetry" it just tries to download it. re: aside 2: |
I tried using hybrid QMTP for my butanol job, I notice two things immediately
QMTP fails on all species after trying 36 times. Even on species like benzene, toluene, am I doing something wrong has someone else tested this feature ?
QMTP library is printing junk numbers
"InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H 1000.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 gaussian03 pm3 Calculation"
This job was run on the latest master branch.
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