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Merging tmqm branch #33

Merged
merged 11 commits into from
Feb 9, 2024
Merged

Merging tmqm branch #33

merged 11 commits into from
Feb 9, 2024

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FNTwin
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@FNTwin FNTwin commented Jan 30, 2024

  • Calculation of statistics for per-atom-formation energy , under the flag name "inter"
  • Merged removed torch-dependency branch (Nikhil commit: 7d0f6c1)
  • Fixes on statistics unit conversion for datasets with initial defined unit as eV
  • Recalculated and added a complete (+ bigger) chemical space for the TMQM level of theory to avoid spike in energies
  • Units for transition1x dataset
  • Update google bucket path (Prudencio commit: 14d3e85 )
  • Define the statistics logic retrieval that we currently use in openMLIP

This branch has become basically the current main/dev branch, so we should merge it asap.

@FNTwin
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FNTwin commented Jan 30, 2024

FYI
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Pre-commit checks are positive but black is failing in the action

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  • Removed useless torch dependency
  • Fixed the bug in Spice to allow the correct atom mapping in the preprocessing molecules
  • Calculation of the inter type of energy (per-atom-formation)
  • PCQM incorrect init fix + inheritance
  • Complete and extend chemical space for TMQM (some strange chemical species + combination of Z + charge like (V,0) )
  • Updated Dummy module
  • Fix the downloading and uploading of files in io.py by providing a public API entrypoint with https and a write_access entrypoint with gs filesystem
  • OPENQDC_LOCAL_CACHE environment variables

@FNTwin FNTwin merged commit 5fdd02d into main Feb 9, 2024
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@FNTwin FNTwin deleted the tmqm_add branch February 9, 2024 14:58
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3 participants