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CUDA 12 + Windows support #119

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CUDA 12 + Windows support #119

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RaulPPelaez
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@RaulPPelaez RaulPPelaez commented Nov 17, 2023 •
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Checklist

  • Used a personal fork of the feedstock to propose changes
  • Bumped the build number (if the version is unchanged)
  • Reset the build number to 0 (if the version changed)
  • Re-rendered with the latest conda-smithy (Use the phrase @conda-forge-admin, please rerender in a comment in this PR for automated rerendering)
  • Ensured the license file is being packaged.

regro-cf-autotick-bot and others added 3 commits November 16, 2023 16:15
@regro-cf-autotick-bot
Rebuild for CUDA 12 w/arch + Windows support
a0a9435 
The transition to CUDA 12 SDK includes new packages for all CUDA libraries and
build tools. Notably, the cudatoolkit package no longer exists, and packages
should depend directly on the specific CUDA libraries (libcublas, libcusolver,
etc) as needed. For an in-depth overview of the changes and to report problems
[see this issue]( conda-forge/conda-forge.github.io#1963 ).
Please feel free to raise any issues encountered there. Thank you! 🙏
@regro-cf-autotick-bot
MNT: Re-rendered with conda-build 3.27.0, conda-smithy 3.29.0, and co…
18bbef4 
…nda-forge-pinning 2023.11.16.09.46.51
@RaulPPelaez
Update for CUDA 12
ee68118
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Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

@RaulPPelaez RaulPPelaez mentioned this pull request Nov 17, 2023
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Windows builds still fail by trying to install cuda-compat:

WARNING: failed to get install actions, retrying.  exception was: Unsatisfiable dependencies for platform win-64: {MatchSpec("cuda-compat")}
Encountered problems while solving:
  - nothing provides requested cuda-compat

However, if I am using this command right, nothing depends on this package:

$ mamba repoquery whoneeds --recursive  -t -c conda-forge cuda-compat

Executing the query cuda-compat

conda-forge/linux-64                                        Using cache
conda-forge/noarch                                          Using cache


cuda-compat
  └─ cuda-compat[12.0.0]

Not sure who is trying to install this one.

@jakirkham
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Thanks Raul! 🙏

Yeah cuda-compat is Linux only. Think we can just add a selector to restrict when it is used

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RaulPPelaez commented Nov 17, 2023 •
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But cuda-compat is not explicitly listed as a dependency in the meta.yaml file
EDIT: Oh wow it actually is, dont know how I missed it -.-

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jakirkham commented Nov 17, 2023 •
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Think it is coming up in the test/requires (a bit buried in there)

Also seeing cuda-driver-dev, which is Linux only as well

Guessing we can change all the OSes in those selectors to linux, which may make a bit clearer

openmm-feedstock/recipe/meta.yaml

Lines 88 to 89 in fcf42f1

- cuda-compat # [(linux64 or ppc64le or win) and (cuda_compiler_version or "").startswith("12")]
{% if with_test_suite == 'true' %}

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Success!

jakirkham
jakirkham reviewed Nov 17, 2023
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recipe/meta.yaml Outdated
Comment on lines 72 to 74
- libcufft-dev # [linux64 or ppc64le or win]
- cuda-profiler-api # [linux64 or ppc64le or win]
- cuda-nvrtc-dev # [linux64 or ppc64le or win]
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Would suggest just using linux here

Suggested change
- libcufft-dev # [linux64 or ppc64le or win]
- cuda-profiler-api # [linux64 or ppc64le or win]
- cuda-nvrtc-dev # [linux64 or ppc64le or win]
- libcufft-dev # [linux or win]
- cuda-profiler-api # [linux or win]
- cuda-nvrtc-dev # [linux or win]

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This breaks aarch64 builds.

[ 90%] Built target OpenMMPME
[ 90%] Building CXX object plugins/cudacompiler/CMakeFiles/OpenMMCudaCompiler.dir/src/CudaCompilerKernelFactory.cpp.o
In file included from /home/conda/feedstock_root/build_artifacts/openmm_1700463049050/work/platforms/cuda/include/CudaKernels.h:31,
                 from /home/conda/feedstock_root/build_artifacts/openmm_1700463049050/work/plugins/cudacompiler/src/CudaCompilerKernels.h:36,
                 from /home/conda/feedstock_root/build_artifacts/openmm_1700463049050/work/plugins/cudacompiler/src/CudaCompilerKernelFactory.cpp:28:
/home/conda/feedstock_root/build_artifacts/openmm_1700463049050/work/platforms/cuda/include/CudaArray.h:33:10: fatal error: cuda.h: No such file or directory
   33 | #include <cuda.h>
      |          ^~~~~~~~

Weird because CUDA packages seem to be there:

    cuda-driver-dev:                  12.0.107-hac28a21_6            conda-forge
    cuda-driver-dev_linux-aarch64:    12.0.107-hac28a21_6            conda-forge

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Yes because the same change is needed above

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Thanks Raul! 🙏

Had a minor suggestion above to simplify the selectors

RaulPPelaez and others added 2 commits November 20, 2023 07:31
@RaulPPelaez @jakirkham
Update recipe/meta.yaml
d46a255 
Co-authored-by: jakirkham <jakirkham@gmail.com>
@RaulPPelaez
Revert "Update recipe/meta.yaml"
d9c2d28 
This reverts commit d46a255.
@RaulPPelaez
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I think the OSX build is an isolated error that will be solved by rerunning:

+ mamba install --update-specs --quiet --yes --channel conda-forge --strict-channel-priority pip mamba conda-build conda-forge-ci-setup=4
Download error (28) Timeout was reached [https://conda.anaconda.org/conda-forge/osx-64/xorg-libxdmcp-1.1.3-h35c211d_0.tar.bz2]
Operation too slow. Less than 30 bytes/sec transferred the last 60 seconds

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@conda-forge-admin , please re-render

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@jakirkham
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@conda-forge-admin , please re-render

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Hi! This is the friendly automated conda-forge-linting service.

I was trying to look for recipes to lint for you, but it appears we have a merge conflict.
Please try to merge or rebase with the base branch to resolve this conflict.

Please ping the 'conda-forge/core' team (using the @ notation in a comment) if you believe this is a bug.

@jakirkham
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Thanks Raul! 🙏

It looks like the update to OpenMM 8.1.0 ( #120 ) introduced conflicts

Could you please take a look? 🙂

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I will close this and reopen

@RaulPPelaez RaulPPelaez mentioned this pull request Nov 28, 2023
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