-
-
Notifications
You must be signed in to change notification settings - Fork 5.1k
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Merge pull request #23919 from mikemhenry/feat/add_alchemiscale
Add alchemiscale to conda-forge
- Loading branch information
Showing
2 changed files
with
103 additions
and
0 deletions.
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 |