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add tutorials #145

Merged
merged 4 commits into from
Jun 18, 2024
Merged

add tutorials #145

merged 4 commits into from
Jun 18, 2024

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federicazanca
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@federicazanca federicazanca commented Jun 18, 2024

closes #144
adding tutorials for PSDI Town Hall.

  • Setting up janus as a code (assumes that the profile and computer are already set up, but I also did put some example config files in the folder)
  • Single point (just the simple calculation)
  • Geometry optimisation, and than I run singlepoint calc on all the steps and plot the energy and provenance graph.
  • High-throughput screening single point calculation for the mofs in the folder structures. Showing the aiida groups, the config file and some other things I didn't use in the other tutorials
  • There is nothing on MD and training/fine-tuning yet. Md works basically just like geometry or singlepoint, so it could be substituted in any of these and more or less work (with the right inputs).
    Training and fine tuning should be added at some point I guess.

@alinelena alinelena merged commit dc3da67 into stfc:main Jun 18, 2024
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@federicazanca federicazanca deleted the 144-add-tutorials branch June 19, 2024 14:22
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Add tutorials
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