-
-
Notifications
You must be signed in to change notification settings - Fork 5k
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.
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
Add alchemiscale to conda-forge #23919
Merged
Merged
Changes from all commits
Commits
Show all changes
9 commits
Select commit
Hold shift + click to select a range
aae5661
Add alchemiscale to conda-forge
mikemhenry d132fdb
forgot to skip win
mikemhenry 77cb58d
skip borked osx builds for now
mikemhenry b771e10
osx works now
mikemhenry 6547f45
remove skip on win
mikemhenry a7886ae
Fix placeholder link
mikemhenry 5680618
Merge branch 'main' into feat/add_alchemiscale
mikemhenry 127f67c
take feedback from review
mikemhenry 4b700c9
Update recipes/alchemiscale/meta.yaml
mikemhenry File filter
Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
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
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,2 @@ | ||
| # See https://github.com/conda-forge/napari-feedstock/blob/47ee53767779f4b3eb70e34ea3dd792408cb84a4/recipe/meta.yaml#L21 and https://github.com/conda/conda-build/issues/3993 | ||
| PIP_NO_INDEX=True PIP_NO_DEPENDENCIES=True PIP_NO_BUILD_ISOLATION=False PIP_IGNORE_INSTALLED=True PYTHONDONTWRITEBYTECODE=True ${PYTHON} -m pip install . --no-deps -vv |
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 +1,101 @@ | ||
| {% set name = "alchemiscale" %} | ||
| {% set version = "0.1.4" %} | ||
|
|
||
| package: | ||
| name: alchemiscale | ||
| version: {{ version }} | ||
|
|
||
| source: | ||
| url: https://github.com/openforcefield/alchemiscale/archive/refs/tags/v{{ version }}.tar.gz | ||
| sha256: d46f372adcaa257eb909587f668e791915188795b60db0c11bbfd6bfe9ac1a84 | ||
|
|
||
| build: | ||
| number: 0 | ||
|
|
||
| outputs: | ||
| - name: alchemiscale-compute | ||
| script: build_package.sh | ||
| build: | ||
| noarch: python | ||
|
|
||
| requirements: | ||
| host: | ||
| - python >=3.9 | ||
| - pip | ||
| run: | ||
| - python >=3.9 | ||
| - gufe=0.9.1 | ||
| - openfe=0.11.0 | ||
| - requests | ||
| - click | ||
| - httpx | ||
| - pydantic<2.0a0 | ||
| - openmoltools | ||
| - cloudpathlib | ||
| - dask | ||
| - distributed | ||
| - numba | ||
| - pymbar >=3.0.6,<4.0a0 | ||
| - async-lru | ||
|
|
||
| test: | ||
| imports: | ||
| - alchemiscale | ||
| requires: | ||
| - pip | ||
| commands: | ||
| - pip check | ||
|
|
||
| - name: alchemiscale-client | ||
| script: build_package.sh | ||
| build: | ||
| noarch: python | ||
|
|
||
| requirements: | ||
| host: | ||
| - python >=3.9 | ||
| - pip | ||
| run: | ||
| - python >=3.9 | ||
| - gufe=0.9.1 | ||
| - openfe=0.11.0 | ||
| - requests | ||
| - click | ||
| - httpx | ||
| - pydantic<2.0a0 | ||
| - rich | ||
| - openmoltools | ||
| - cloudpathlib | ||
| - dask | ||
| - distributed | ||
| - numba | ||
| - pymbar >=3.0.6,<4.0a0 | ||
| - async-lru | ||
| - nest-asyncio | ||
|
|
||
|
|
||
| test: | ||
| imports: | ||
| - alchemiscale | ||
| requires: | ||
| - pip | ||
| commands: | ||
| - pip check | ||
|
|
||
| about: | ||
| home: https://github.com/openforcefield/alchemiscale | ||
| summary: 'high-throughput alchemical free energy execution system' | ||
| description: | | ||
| a high-throughput alchemical free energy execution system | ||
| for use with HPC, cloud, bare metal, and Folding@Home | ||
| license: MIT | ||
| license_family: MIT | ||
| license_file: LICENSE | ||
| doc_url: https://docs.alchemiscale.org/ | ||
| dev_url: https://github.com/openforcefield/alchemiscale | ||
|
|
||
| extra: | ||
| recipe-maintainers: | ||
| - dotsdl | ||
| - hmacdope | ||
| - mikemhenry | ||
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Is this package alchemiscale-compute with this extra dependency? Is so you should avoid a dual build and depend on alchemiscale-compute here instead.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
See https://github.com/conda-forge/matplotlib-feedstock/blob/main/recipe/meta.yaml for an example.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
In a perfect world, I would have some sort of alchecmiscale-base or have one depend on other other as you propose, but we are still moving very quickly on this development wise and in an iteration or two, the
computeandclientwill be much more independent. So I figured once the dust settles on that I would re-work the dependencies.Thank you for the suggestion!
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
I'm a bit busy at the moment with some personal things to resolve. Can you request a new reviewer. Thanks!
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Yea I don't get the extra overhead right now if this is a single source with different deps 🤔 Won't it be easier to address that in the feedstock once there and make the review simpler / quicker?