Jonathan Lym
Jonathan Lym
Hi, I receive the same output as @bc0n when I run their MWE. Is there a fix or workaround to this issue? **Environment** ``` julia> Pkg.status() Status `~/Documents/julia/Fminbox_MWE/Project.toml` [429524aa] Optim...
Hello! Thanks for your interest in pMuTT and your question isn't silly! > Where should I go to get the thermodata Typically, we find create empirical objects in a couple...
[Looks like Pandas developers suggested to downgrade xlrd.](https://github.com/pandas-dev/pandas/issues/38410#issuecomment-743213360) We can update the setup file to use the last working version.
That's a great suggestion, @hansgilead! Our users will probably only use 'xlsx' so this is a much more elegant solution than forcing users to use a certain version of xlrd....
The [Xenu Link Sleuth package](http://home.snafu.de/tilman/xenulink.html#Download) was used to check for broken hyperlinks. Updates to the documentation page will be tested with this software before deploying.
This issue will be kept open indefinitely so users can report broken links without having to open a new issue. A hyperlink has been added to the [documentation's 404 page](https://vlachosgroup.github.io/pMuTT/404.html)...
Also, the class should have the ability to identify minimum energy pathways. A graph-based approach would help with that.
This is a great point. [You can find some information here](https://vlachosgroup.github.io/pMuTT/api/reactions/reaction/pmutt.reaction.Reaction.html?highlight=_kwargs#pmutt-reaction-reaction) where we specify partial pressures for a ``Reaction`` object. I'm not entirely sure if it works with ``PhaseDiagram`` .
Ah, I see you've already used my solution from #187 for calculating the activation energy using electronic energy and ZPE. Also, see #187 for why we accept T for ``reaction.get_EoRT_act``....
I think a class method similar to the [``Reaction.from_string``](https://github.com/VlachosGroup/pMuTT/blob/development/pmutt/reaction/__init__.py#L1780) method would maintain consistency. Perhaps adding this to [``ChemkinReaction``](https://github.com/VlachosGroup/pMuTT/blob/development/pmutt/reaction/__init__.py#L2017): ```python class ChemkinReaction: @classmethod def from_data(T, k): # Insert your fitting algorithm...