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Fix MDI forces structure #401

Merged
merged 12 commits into from
Aug 8, 2023
Merged

Fix MDI forces structure #401

merged 12 commits into from
Aug 8, 2023

Commits on Aug 8, 2023

  1. Fix MDI forces structure

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  2. Linted mdi_server.py

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  3. Fix MDI forces sign

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  4. Update MDI forces test

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  5. Remove mpi4py import

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  6. Print MDI compute errors

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  7. Add error message to MDI interface

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  8. Improve efficiency of MDI calculations

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  9. Add recv_natoms MDI support

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  10. Print error message when GAMESS fails

    @taylor-a-barnes @loriab
    taylor-a-barnes authored and loriab committed Aug 8, 2023
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  11. lint

    @loriab
    loriab committed Aug 8, 2023
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  12. undo gamess changes

    @loriab
    loriab committed Aug 8, 2023
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