Add alchemiscale to conda-forge #23919
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| ${PYTHON} -m pip install . --no-deps -vv | ||
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| {% set name = "alchemiscale" %} | ||||||
| {% set version = "0.1.4" %} | ||||||
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| package: | ||||||
| name: alchemiscale | ||||||
| version: {{ version }} | ||||||
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| source: | ||||||
| url: https://github.com/openforcefield/alchemiscale/archive/refs/tags/v{{ version }}.tar.gz | ||||||
| sha256: d46f372adcaa257eb909587f668e791915188795b60db0c11bbfd6bfe9ac1a84 | ||||||
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| build: | ||||||
| number: 0 | ||||||
| skip: true | ||||||
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| outputs: | ||||||
| - name: alchemiscale-compute | ||||||
| script: build_package.sh | ||||||
| build: | ||||||
| noarch: python | ||||||
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| requirements: | ||||||
| host: | ||||||
| - python >=3.9 | ||||||
| - pip | ||||||
| run: | ||||||
| - python >=3.9 | ||||||
| - gufe=0.9.1 | ||||||
| - openfe=0.11.0 | ||||||
| - requests | ||||||
| - click | ||||||
| - httpx | ||||||
| - pydantic<2.0 | ||||||
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Suggested change
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| - openmoltools | ||||||
| - cloudpathlib | ||||||
| - dask | ||||||
| - distributed | ||||||
| - numba | ||||||
| - pymbar >=3.0.6,<4 | ||||||
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| - async-lru | ||||||
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| test: | ||||||
| imports: | ||||||
| - alchemiscale | ||||||
| requires: | ||||||
| - pip | ||||||
| commands: | ||||||
| - pip check | ||||||
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| - name: alchemiscale-client | ||||||
| script: build_package.sh | ||||||
| build: | ||||||
| noarch: python | ||||||
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| requirements: | ||||||
| host: | ||||||
| - python >=3.9 | ||||||
| - pip | ||||||
| run: | ||||||
| - python >=3.9 | ||||||
| - gufe=0.9.1 | ||||||
| - openfe=0.11.0 | ||||||
| - requests | ||||||
| - click | ||||||
| - httpx | ||||||
| - pydantic<2.0 | ||||||
| - rich | ||||||
| - openmoltools | ||||||
| - cloudpathlib | ||||||
| - dask | ||||||
| - distributed | ||||||
| - numba | ||||||
| - pymbar >=3.0.6,<4 | ||||||
| - async-lru | ||||||
| - nest-asyncio | ||||||
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There was a problem hiding this comment. 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. There was a problem hiding this comment. 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 Thank you for the suggestion! There was a problem hiding this comment. 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. 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? |
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| test: | ||||||
| imports: | ||||||
| - alchemiscale | ||||||
| requires: | ||||||
| - pip | ||||||
| commands: | ||||||
| - pip check | ||||||
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| 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 | ||||||
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| extra: | ||||||
| recipe-maintainers: | ||||||
| - dotsdl | ||||||
| - hmacdope | ||||||
| - mikemhenry | ||||||
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I think you need some more flags here due to this bug.