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1. atomsforhumanity/qcdata atomsforhumanity/qcdata Public

   A package for structured Quantum Chemistry data.

   Python 5 4

2. atomsforhumanity/qccodec atomsforhumanity/qccodec Public

   A library for parsing quantum chemistry program output files into structured qcio data objects.

   Python 7 5

3. atomsforhumanity/qccompute atomsforhumanity/qccompute Public

   A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.

   Python 6 4

4. atomsforhumanity/qcconst atomsforhumanity/qcconst Public

   Physical constants and a user-friendly Periodic Table.

   Python 3 1

5. atomsforhumanity/qcinf atomsforhumanity/qcinf Public

   Cheminformatics algorithms and structure utilities using standardized qcio data structures.

   Python

6. Docker Swarm GPU Support Docker Swarm GPU Support

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   # GPU Support For Docker Swarm

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   Docker compose has [nice support for GPUs](https://docs.docker.com/compose/gpu-support/), K8s has moved their [cluster-wide GPU scheduler](https://kubernetes.io/docs/tasks/manage-gpus/scheduling-gpus/) from experimental to stable status. Docker swarm has yet to support the `device` option used in `docker compose` so the mechanisms for supporting GPUs on swarm are a bit more open-ended.

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   ## Basic documentation