Skip to content

add vasp_cal #447

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

Draft
volneu wants to merge 2 commits into
base: main
Choose a base branch
from
Draft

add vasp_cal #447

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
e089459
add vasp_cal
Feb 9, 2026
bff2183
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 9, 2026
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: 2 additions & 0 deletions ipsuite/__init__.pyi
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -118,6 +118,7 @@ from .models import (
ORCAModel,
TBLiteModel,
TorchDFTD3,
VASPModel,
)

# Project
Expand All @@ -133,6 +134,7 @@ __all__ = [
# Models
"EnsembleModel",
"CP2KModel",
"VASPModel",
"TBLiteModel",
"ORCAModel",
"MACEMPModel",
Expand Down
2 changes: 2 additions & 0 deletions ipsuite/models/__init__.pyi
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -6,11 +6,13 @@ from .mace import MACEMPModel
from .orca import ORCAModel
from .tblite import TBLiteModel
from .torch_d3 import TorchDFTD3
from .vasp import VASPModel

__all__ = [
"MLModel",
"EnsembleModel",
"CP2KModel",
"VASPModel",
"TBLiteModel",
"ORCAModel",
"MACEMPModel",
Expand Down
23 changes: 23 additions & 0 deletions ipsuite/models/vasp.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
import dataclasses
from pathlib import Path

from ase.calculators.calculator import Calculator

from ipsuite.interfaces import NodeWithCalculator


@dataclasses.dataclass
class VASPModel(NodeWithCalculator):
"""
Docstring for VASPModel
"""

xc: str = "hse06"
hfscreen: float = 0.4
# config: dict = dataclasses.field(default_factory=dict)

def get_calculator(self, directory: str | Path, **kwargs) -> Calculator:
from ase.calculators.vasp import Vasp

return Vasp(xc="hse06", hfscreen=0.4)
raise NotImplementedError()
Comment on lines +9 to +23

@PythonFZ PythonFZ Feb 9, 2026

Copy link
Copy Markdown
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

still a draft, please let me know once this is ready. Looking forward to it!

Loading