-
When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.
## System
* Pymatgen version:
* Python version:
…
-
I tried to run the attached NVT simulation of a box containing two atoms (one NE and one AR) but it gives the error "Error: Molecule not found in PDB file. Exiting."
[NE_AR.zip](https://github.com…
-
### Expected behavior
run thekMC model about CO adsorption and desorption according to the tutorials: A first kMC Model- the API way (http://kmos.readthedocs.io/en/latest/tutorials/index.html)
### A…
-
Currently, during CBMC move, all pair interaction between atoms of the molecule will be calculated. This approach is wrong and need to be fix.
-
Sometimes, we end up generating empty slabs (i.e., `slabs = []`). An example is pasted below where we find out that the slab is empty when we go to use `FingerprintUnrelaxedAdslab`.
```
Identified…
-
### Expected behavior
run thekMC model about CO adsorption and desorption according to the tutorials: A first kMC Model- the API way (http://kmos.readthedocs.io/en/latest/tutorials/index.html)
### A…
-
I've never fully understood the difference between the 2 terms aggregation and adhesion
![aggregation vs adhesion](https://user-images.githubusercontent.com/7359272/26930351-0b354d92-4c55-11e7-9458…
-
If Surface_Adsorption_Bidentate is turned on, RMG-Cat crashes. It looks like it wants to desorb one of the two sigma bonds, but then it crashes. For example:
Error: Reactant: Molecule(SMILES="O=[C]O[…
-
Right now we estimate the enthalpy, entropy, and heat capacity of adsorbates by removing them from the surface and them using the gas-phase counterparts. We can still use this approach, but we need to…
-
Currently, when RMG-Cat crashes, we print the reactants and products that caused the error. This is helpful. It would be more helpful to include the reaction family that caused the crash. For example,…