23.3 osx-arm64 build

[mikemhenry]

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 code>@<space/conda-forge-admin, please rerender in a comment in this PR for automated rerendering)
• [ ] Ensured the license file is being packaged.

[conda-forge-webservices[bot]]

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[mikemhenry]

@dacase is nab2c still needed?

[mikemhenry]

getting closer!

2023-06-21T22:29:18.1547860Z Scanning dependencies of target xc
2023-06-21T22:29:18.1962400Z [ 10%] Building Fortran object AmberTools/src/quick/src/libxc/CMakeFiles/xc.dir/libxc_funcs.f90.o
2023-06-21T22:29:18.2224840Z f951: Error: unknown value ‘native’ for ‘-mtune’
2023-06-21T22:29:18.2228130Z f951: note: valid arguments are: cortex-a34 cortex-a35 cortex-a53 cortex-a57 cortex-a72 cortex-a73 thunderx thunderxt88p1 thunderxt88 octeontx octeontx81 octeontx83 thunderxt81 thunderxt83 ampere1 emag xgene1 falkor qdf24xx exynos-m1 phecda thunderx2t99p1 vulcan thunderx2t99 cortex-a55 cortex-a75 cortex-a76 cortex-a76ae cortex-a77 cortex-a78 cortex-a78ae cortex-a78c cortex-a65 cortex-a65ae cortex-x1 ares neoverse-n1 neoverse-e1 octeontx2 octeontx2t98 octeontx2t96 octeontx2t93 octeontx2f95 octeontx2f95n octeontx2f95mm a64fx tsv110 thunderx3t110 zeus neoverse-v1 neoverse-512tvb saphira cortex-a57.cortex-a53 cortex-a72.cortex-a53 cortex-a73.cortex-a35 cortex-a73.cortex-a53 cortex-a75.cortex-a55 cortex-a76.cortex-a55 cortex-r82 cortex-a510 cortex-a710 cortex-x2 neoverse-n2 demeter generic
2023-06-21T22:29:18.2240050Z make[2]: *** [AmberTools/src/quick/src/libxc/CMakeFiles/xc.dir/build.make:3043: AmberTools/src/quick/src/libxc/CMakeFiles/xc.dir/libxc_funcs.f90.o] Error 1
2023-06-21T22:29:18.2243460Z make[1]: *** [CMakeFiles/Makefile2:4594: AmberTools/src/quick/src/libxc/CMakeFiles/xc.dir/all] Error 2
2023-06-21T22:29:18.2247740Z make: *** [Makefile:156: all] Error 2

Looks like I need to play with the flags passed to FORTRAN

[ghutchis]

I'd remove the -mtune=native completely. Getting a working version would be great, regardless of CPU tuning.

[mikemhenry]

@ghutchis I've got an ad-hoc patch here https://github.com/conda-forge/ambertools-feedstock/pull/116/files#diff-d7075654874cb08007a21aaab3ecd4b3453a9087e7505d034d548b8938b599bcR62-R83

So I just must have missed one

[mikemhenry]

I am not sure why cross compilation seems to be failing us here (host tools seem to be wrong cpu type):

2023-06-23T02:47:19.2618520Z /bin/sh: /Users/runner/miniforge3/conda-bld/ambertools_1687484294172/_build_env/amber_host_tools/bin/utilMakeHelp: Bad CPU type in executable

But I will try patching this out and see if we can build something that works without it

[mikemhenry]

Patching this out is turning into more work... I think I am going to instead try and see how I can get the cross compile to work instead

[mikemhenry]

@jaimergp I think I need to add something here https://github.com/conda-forge/ambertools-feedstock/pull/116/files#diff-d7075654874cb08007a21aaab3ecd4b3453a9087e7505d034d548b8938b599bcR61-R69 to build the host tools using x86 arch and not arm

[mikemhenry]

I've got some clean up to do, but it might be working now: https://dev.azure.com/conda-forge/feedstock-builds/_build/results?buildId=734895&view=artifacts&pathAsName=false&type=publishedArtifacts

@mattwthompson do you mind testing this build?

[mattwthompson]

I want this out sooner rather than later, so if nobody objects or merges themselves in 48 hours I'm hitting the button

[hadim]

Thanks @mikemhenry, for the daunting effort on this!

[mikemhenry]

I've also had tests pass locally :) I just didn't belive it haha. After getting everything unzipped, this is how I installed it micromamba create -n openff-amber23 openff-toolkit osx-arm64/ambertools-23.3-py310hd4daa78_1.conda and it pulled in arpack 3.7.0 h58ebc17_2 conda-forge/osx-arm64 200kB and fftw 3.3.10 nompi_h3046061_108 conda-forge/osx-arm64 785kB

I will remove some of the debugging stuff in this PR, merge it, and pour a glass of scotch

[github-actions[bot]]

Hi! This is the friendly conda-forge automerge bot!

I considered the following status checks when analyzing this PR:

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Thus the PR was passing and merged! Have a great day!

[isuruf]

@mikemhenry, please keep my commits with my author info next time.

[mikemhenry]

@isuruf sorry! I didn't realize I lost them! I just looked back in the commit history and noticed that when I made the 2nd PR from https://github.com/conda-forge/ambertools-feedstock/pull/80 I started over using the 23 build version and your commits were from the 22 build version! I am really sorry, you are talking about these, right?

e260850480f6c1ba0696c31a68ed94802715ad99 561bc0a4149d74316fdce08adc49b7ce4d51631d 1b60d3a70e8b322b28046247bcc5b22b68e3b6d2 e260850480f6c1ba0696c31a68ed94802715ad99

[isuruf]

Yes, those. It's fine for the first time. Let's remember to not do that next time.