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

Add alchemiscale to conda-forge #23919

Merged
merged 9 commits into from
Oct 3, 2023
Merged

Add alchemiscale to conda-forge #23919

Show file tree
Hide file tree
Changes from 8 commits
Commits
Show all changes
9 commits
Select commit Hold shift + click to select a range
aae5661
Add alchemiscale to conda-forge
mikemhenry Sep 6, 2023
d132fdb
forgot to skip win
mikemhenry Sep 6, 2023
77cb58d
skip borked osx builds for now
mikemhenry Sep 6, 2023
b771e10
osx works now
mikemhenry Sep 8, 2023
6547f45
remove skip on win
mikemhenry Sep 9, 2023
a7886ae
Fix placeholder link
mikemhenry Sep 11, 2023
5680618
Merge branch 'main' into feat/add_alchemiscale
mikemhenry Sep 11, 2023
127f67c
take feedback from review
mikemhenry Sep 14, 2023
4b700c9
Update recipes/alchemiscale/meta.yaml
mikemhenry Sep 14, 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: 2 additions & 0 deletions recipes/alchemiscale/build_package.sh
View file
Open in desktop
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
102 changes: 102 additions & 0 deletions recipes/alchemiscale/meta.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,102 @@
{% 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
skip: true
mikemhenry marked this conversation as resolved.
Show resolved Hide resolved

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
Copy link
Member

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.

Copy link
Member

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.

Copy link
Contributor Author

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 compute and client will be much more independent. So I figured once the dust settles on that I would re-work the dependencies.

Thank you for the suggestion!

Copy link
Member

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!

Copy link
Member

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?



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