-
Notifications
You must be signed in to change notification settings - Fork 3
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- added miscellaneous notes as a documentation page
- Loading branch information
1 parent
d12671c
commit 293dccd
Showing
2 changed files
with
27 additions
and
1 deletion.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,25 @@ | ||
# Miscellaneous Notes for Users | ||
|
||
## General Useful Tips | ||
|
||
### Exporting Compressed Pymatgen Structures | ||
|
||
Since [pymatgen v2023.05.31](https://github.com/materialsproject/pymatgen/releases/tag/v2023.05.31), or [PR#3003](https://github.com/materialsproject/pymatgen/pull/3003), you can compress Structure objects you export to JSON as in this simple example below. Considering the high volume of JSON's "boilerplate" in them, this should allow you to reduce file size by around half. | ||
|
||
```python | ||
from pymatgen.core import Lattice, Structure | ||
|
||
FeO = Structure( | ||
lattice=Lattice.cubic(5), | ||
species=("Fe", "O"), | ||
coords=((0, 0, 0), (0.5, 0.5, 0.5)), | ||
) | ||
|
||
structure.to("FeO.json.gz") | ||
structure.to("FeO.json.bz2") | ||
``` | ||
|
||
## pySIPFENN Tricks | ||
|
||
|
||
## Experimental |