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Merging tmqm branch #33
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Updated Dummy Dataset shape of energy stats
FNTwin
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Feb 9, 2024
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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
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This branch has become basically the current main/dev branch, so we should merge it asap.