-
I tried to create the input files using [this example](https://github.com/JaGeo/LobsterPy/tree/main/examples/Create_inputs_example) for vasp and lobster via lobsterpy as follows, but failed:
```pyt…
-
Hi, I'm very interested in your code, and there are a few questions:
1. How can I get the "network_weights_carbon.ckpt" file? When I got to the "HamGNN --config config.yaml" step, I didn't see the "n…
-
Dear J. George,
I noticed there is an example atomate2 elastic workflow [here](https://github.com/JaGeo/TutorialAtomate2Forcefields/blob/main/atomate2_workflow_tutorial/elastic.ipynb). I am also c…
-
Dear all,
I'd like to share my recent experience in case it may help others facing a similar issue in the future. I successfully resolved the problem by recompiling VASP with the patch available at…
-
The standard files used by VASP which are read by atom-architect are `POSCAR` `CONTCAR` and `OUTCAR` files. Sometimes when working with multiple VASP files it is easy to slightly change the names of t…
-
**Describe the bug**
I am running the example of Using atomate2 with FireWorks
```
from fireworks import LaunchPad
from atomate2.vasp.flows.core import RelaxBandStructureMaker
from atomate2.vasp.…
-
Hi @mkhorton @davidwaroquiers @mjwen. Agreed that we need a proper discussion about restarting. This is something @jmmshn has opinions about too.
I have some ideas for how we could do it but each w…
-
Here are some issues that may require their own separate issues at some point
- [ ] Hard to know how to write workflows where there are multiple parallel calculations followed by an analysis step. …
-
## System
* master branch (including latest fix to returncode), Py27, Linux
## Summary
* In my specific run, the same error comes up twice in a row (EDDRM)
* The second time it happens, cust…
-
I've been trying unsuccessfully to install Feff10 & corvus in a singularity apptainer under Ubuntu 20.04 (as well as on my base system under Ubuntu 22.04) for several days now. In the apptainer, I'm a…