Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Remove pydantic < 2 from setup.py and bump monty in requirements.txt #3303

Merged
merged 3 commits into from
Sep 5, 2023
Merged

Remove pydantic < 2 from setup.py and bump monty in requirements.txt #3303

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
c794a79
Remove pydantic version pin
Andrew-S-Rosen Sep 5, 2023
890abae
Bump monty
Andrew-S-Rosen Sep 5, 2023
837e3ab
Update CHANGES.md
Andrew-S-Rosen Sep 5, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion CHANGES.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -163,7 +163,7 @@ nav_order: 4

This release changes the Ytterbium (Yb) pseudo-potential (PSP) from Yb_2 to Yb_3 for all PBE_54 VASP input sets.

Background: The `A-lab <https://newscenter.lbl.gov/2023/04/17/meet-the-autonomous-lab-of-the-future>`_ revealed that as a result of using Yb_2 the energy on Yb compounds is off by a lot, resulting in supposedly stable things being unsynthesizable. While an unfortunate mistake, it's also great to see how experiment can help surface simulation errors.
Background: The `A-lab <https://newscenter.lbl.gov/2023/04/17/meet-the-autonomous-lab-of-the-future>` revealed that as a result of using Yb_2 the energy on Yb compounds is off by a lot, resulting in supposedly stable things being unsynthesizable. While an unfortunate mistake, it's also great to see how experiment can help surface simulation errors.

On pre-PBE_54 input sets, we now issue a warning that Yb_2 will give bad results for most systems since Yb is most often in oxidation state Yb3+.

Expand Down
2 changes: 1 addition & 1 deletion requirements.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
numpy==1.25.2
sympy==1.11.1
requests==2.31.0
monty==2023.8.8
monty==2023.9.5
ruamel.yaml==0.17.32
scipy==1.11.2
tabulate==0.9.0
Expand Down
2 changes: 0 additions & 2 deletions setup.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -40,8 +40,6 @@
"pandas",
"plotly>=4.5.0",
"pybtex",
# TODO remove after https://github.com/materialsproject/emmet/issues/768 is fixed
"pydantic<2.0.0",
"requests",
"ruamel.yaml>=0.17.0",
"scipy>=1.5.0",
Expand Down