-
The `create_directional_kpoints` method crashes when calling pymathen for molecules.
The relevant traceback:
```
pymat = structure.get_pymatgen_structure()
File "/home/bastonero/.conda/envs…
-
Hello, this piece of code has been very helpful to me. However, it involves quite a few formulas. Could you provide me with some relevant reference materials? Thank you very much.
-
It would be good to migrate and update user documentation from https://github.com/avogadro/manual and https://avogadro.cc:
- [x] Getting started
- [ ] Tools
- [ ] Menus
- [ ] Rendering / Displa…
-
Hi:
Thanks for your greate work! There are some problems when we use your code [(supplementary materials)](https://openreview.net/attachment?id=hHUZ5V9XFu&name=supplementary_material) to train a mo…
-
### Description
Thanks for building the capability to log molecular data: the formats so far are great, but seem to be mostly focused on large biomolecular structures. It would super super useful if …
-
What is the future for `JuLIP.jl` when [`Molly.jl`]() is moving far ahead in terms of features? A possibility would be to further emphasis interatomic potential implementations in `JuLIP` while `Molly…
-
If there is any documentation on what the various options for `--reducer-type` in the asap command line do, I was unable to find them. Which, if any, are equivalent to the definition in Mavracic et a…
-
### Issue description
Seem to me that maintenance recipes is wrong.:
Possibilities (1) is: 8 Mech Parts + 4 Elec --> 20s --> 160 Maintenance 1
Possibilities (2) is: 8 Mech Parts + 4 Elec --> 20s …
-
Hi - Sorry this is not really an issue, but more of an attempt to make contact.
Very nice to discover this module. I hope too try it out soon. I've been working on [JuLIP](https://github.com/libAtom…
-
**Description**
Suggestions for vat:
1. When opening the glass above the vat, exhaust gases based on its pressure and stratification, rather than replacing the whole vat with air.
Meanwhile, I …