Richard West

All that remains to do is check the documentation and makefiles, which I will do.

In case it matters: C2HO6J(14687) 1 C 0 {4,S} {6,S} {5,S} {8,S} 2 C 0 {3,D} {4,S} {7,S} 3 O 0 {2,D} 4 O 0 {1,S} {2,S} 5 H 0...

n.b. This job that failed had been read in from a restart. I'm trying another now.

The restarted attempt failed by another means - see issue #138.

The automatic barrier-raising code merged by commit 072dbe881a8fdfdc4853a2ca248823f3a1b772a7 should help a lot with this issue: endothermic reactions will have a barrier raised to be at least equal to the endothermicity....

Towards the end of the log file before this exception was anything fishy going on with pruning?

I think for QMTP jobs it uses stuff in greg's folder or something like that (but perhaps it first copies them into $RMG/bin?) , otherwise everything is in $RMG/bin, I...

Resonance isomer problem? How are you getting the thermo? let me expand that briefly: when a species has several resonance isomers, the one with lowest energy is chosen to be...

Weird. Could you step into the Species.equals method? Does it do a graph isomorphism check?

If it helps, for some C3H2-related commits see f39d344ec4b679c0fc3cd1c1dc00688a1ed98235 and 37c25ac1a4e917363a2f2811e716b1d2b72d8a14.