Make compatible with conda-forge #53
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added 2 commits
January 14, 2022 18:13
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@PhilippThoelke @stefdoerr could you review? |
stefdoerr
reviewed
Jan 17, 2022
stefdoerr
reviewed
Jan 17, 2022
| - scipy | ||
| # Dev tools | ||
| - flake8 | ||
| - pytest |
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Don't add testing utilities like pytest and flake8 to the env file. If someone wants to install the env to use torchMD-Net he doesn't want the test packages
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- The current installation instructions don't even mention that environment file.
- When the things are ready for OpenMM/ACEMD, we will have to make a conda-forge package. So only developers will be installing manually.
stefdoerr
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Jan 17, 2022
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In preparation of the NNPOps integration (#50) and further use with OpenMM-Torch, TorchMD-Net dependencies have to be compatible with conda-forge.