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Reorganize repo #33

Merged
merged 16 commits into from
Sep 23, 2021
Merged

Reorganize repo #33

merged 16 commits into from
Sep 23, 2021

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raimis
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@raimis raimis commented Sep 20, 2021

This is preparation for a conda-forge package.

  • Reorganize the files
  • Improve the build system
    • Build the library
    • Build the test executables
    • Run the tests
  • Update the documentation

src/schnet/CudaCFConv.cu Outdated Show resolved Hide resolved
@raimis raimis marked this pull request as ready for review September 21, 2021 12:02
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raimis commented Sep 21, 2021

The minimal reorganisation towards a conda-forge package is done.

@mikemhenry could you check if something more is need for a feedstock?

@peastman could you review the rest?

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This looks good! It shouldn't be too hard to package since all the dependencies are on conda-forge.

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raimis commented Sep 23, 2021

@peastman can we merge this?

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Looks good. Thanks!

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3 participants