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Added a first tutorial #1

Merged
merged 10 commits into from
Oct 31, 2024
Merged

Added a first tutorial #1

merged 10 commits into from
Oct 31, 2024

Commits on Jul 30, 2024

  1. Fixed typos.

    @paulsaxe
    paulsaxe committed Jul 30, 2024
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Commits on Oct 30, 2024

  1. Getting gradients and standard properties for energy/force engines

    @paulsaxe
    paulsaxe committed Oct 30, 2024
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  2. Added standard emergy/gradient properties

    @paulsaxe
    paulsaxe committed Oct 30, 2024
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  3. Changed default for atoms per core

    @paulsaxe
    paulsaxe committed Oct 30, 2024
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  4. Changed defaults for density and orbitals plots to no.

    @paulsaxe
    paulsaxe committed Oct 30, 2024
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  5. Cleaned up the template version to be closer to reality.

    @paulsaxe
    paulsaxe committed Oct 30, 2024
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  6. Allowing 0 atoms per core to ignore the number of atoms.

    @paulsaxe
    paulsaxe committed Oct 30, 2024
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  7. Fixed tpyography of FHI-aims in plug-in citation.

    @paulsaxe
    paulsaxe committed Oct 30, 2024
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  8. Enhancements for energy/gradient drivers 

    * Added the standard properties for energy and gradient drivers so that aims can be
  used with the ThermoChemistry, Structure, and Reaction plug-ins.
* Changed defaults to make normal runs easier to set up.
    @paulsaxe
    paulsaxe committed Oct 30, 2024
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Commits on Oct 31, 2024

  1. Added a first tutorial 

    * Added a first tutorial to the documentation.
    @paulsaxe
    paulsaxe committed Oct 31, 2024
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