Skip to content

Try using smee-base and no ambertools #85

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

Open
lilyminium wants to merge 7 commits into
base: main
Choose a base branch
from
Open

Try using smee-base and no ambertools #85

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
7 commits
Select commit Hold shift + click to select a range
af4e240
try using smee-base and no ambertools
lilyminium Feb 12, 2026
c91eb3e
Merge branch 'main' into use-smee-base
lilyminium Feb 12, 2026
16f38bb
update deps
lilyminium Feb 12, 2026
4672114
Merge branch 'main' into use-smee-base
lilyminium Feb 23, 2026
4b910b4
add msgpack and parmed to env
lilyminium Feb 23, 2026
b0d6216
Merge branch 'main' into use-smee-base
lilyminium Mar 5, 2026
12ce1b1
rm pydantic v1
lilyminium Apr 1, 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
3 changes: 0 additions & 3 deletions .github/workflows/ci.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -26,9 +26,6 @@ jobs:
make test
make docs

mamba install --name descent --yes "pydantic <2" "openff-toolkit>=0.9.2" "openff-interchange>=0.3.17"
make test

- name: CodeCov
uses: codecov/codecov-action@v4.1.1
with:
Expand Down
9 changes: 6 additions & 3 deletions devtools/envs/base.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -9,8 +9,11 @@ dependencies:
- pip

# Core packages
- smee >=0.10.0
- pydantic-units # TODO: Remove this line once smee deps are updated
- smee-base >=0.10.0
- msgpack-python
- parmed
- pydantic
- pydantic-units
- openff-interchange>=0.3.17

- pytorch
Expand All @@ -26,6 +29,7 @@ dependencies:
- rdkit
- matplotlib-base
- panel
- openmm

# Examples
- jupyter
Expand All @@ -37,7 +41,6 @@ dependencies:
- tensorboardX

# Dev / Testing
- ambertools
- rdkit
- uncertainties

Expand Down
Loading