-
## Feature description
We can extract the linkers and we can estimate the oxidation states using oximachine.
We need to think about how to deal with more complicated nodes with OH, etc.
## Im…
-
Ran the current master on the RSM MOFs.
-
perhaps the one used for the oximachine
-
## Steps to reproduce the problem
noticed in aiida-lsmo https://github.com/lsmo-epfl/aiida-lsmo/runs/2459918160
```
/opt/hostedtoolcache/Python/3.7.10/x64/lib/python3.7/importlib/__init__.py:127: i…
-
-
Since we've integrated oximachine into aiida-lsmo it might be thrown different types of structures as input.
In binding energy calculations, that might even be a cell with a molecule inside.
Curre…
-
you're trying to avoid this here
https://github.com/kjappelbaum/oximachine_featurizer/blob/master/setup.py#L63
but since the folder is called `test` , it slips through
```
$ pip uninstall oxim…
-
When oximachinerunner is used as a dependency, you will often want to reuse an oximachinerunner instance (in order to avoid reloading the model each time).
I.e. a convenient way to do this is to pl…
-
-
probably better to implement on the featurizer level ...