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

Deprecate Yank protocols #490

Merged
merged 2 commits into from
Jan 25, 2023
Merged

Deprecate Yank protocols #490

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
a5de5e5
Deprecate Yank protocols
mattwthompson Jan 22, 2023
ec074c3
Apply suggestions from code review
mattwthompson Jan 25, 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
12 changes: 12 additions & 0 deletions openff/evaluator/protocols/yank.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,7 @@
import os
import shutil
import threading
import warnings
from enum import Enum
from typing import TYPE_CHECKING, Any, Dict, List, Optional, Tuple

Expand Down Expand Up @@ -54,6 +55,17 @@
logger = logging.getLogger(__name__)


class YankDeprecrationWarning(Warning):
pass


warnings.warn(
"The YANK protocol has been deprecated and will be removed in a future release. "
"Free energy calculations will be enabled by Perses in the future.",
YankDeprecrationWarning,
)


class BaseYankProtocol(Protocol, abc.ABC):
"""An abstract base class for protocols which will performs a set of
alchemical free energy simulations using the YANK framework.
Expand Down