kirkbadger18
kirkbadger18
I recalculated and updated the Nasa polynomials for the N containing adsorbates in this database using QE with settings that match what Bjarne has used on the rest of the...
I will have to look on Monday, I am pretty sure that it forms XNXN, and I was unable to find a stable version of this via dft. I am...
I am creating a set of reaction recipes for the nitrogen chemistry project that handle charge separation. They either create charge separation or remove it where necessary. An example would...
I am trying to generate a set of reaction families to handle reactions where charge separation is created or removed. For the Reaction:  I made a generic template to...
@rwest, this is the draw.py issue we discussed.
This is still an issue for me, I just forgot about it since my fix worked for me.
I'll take a shot at writing this test, I think I can just copy the format [here](https://github.com/ReactionMechanismGenerator/RMG-Py/blob/d0d95b3a6bb9cd5d873c8d5b552ec112d6ba9283/test/rmgpy/molecule/drawTest.py#L43)
@rwest I just opened #2838 , let's see if it passes all its tests but the one I added first, the linter always seems to get me.
@jonwzheng Thanks for looking into this! I do not have a preference on how it should be solved; I just wanted to mention that this was happening. @rwest what are...
@rwest the atom type 'N' is not at the moment able to increment charge, but 'R!H' is. If I instead write *1 in the above example as "R!H" then I...