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Pull requests list

Cite SPICE 2 paper
#119 by peastman was merged Jan 23, 2025 Loading…
Created test set of dimers
#108 by peastman was merged Aug 19, 2024 Loading…
Updated README with doi for 2.0.1
#102 by peastman was merged Apr 15, 2024 Loading…
Make downloader more robust
#100 by peastman was merged Apr 10, 2024 Loading…
Create test dataset
#98 by peastman was merged Mar 31, 2024 Loading…
Updated README for 2.0
#97 by peastman was merged Mar 19, 2024 Loading…
Submission script accepts multiple input files
#96 by peastman was merged Mar 19, 2024 Loading…
Updated downloader configuration for SPICE 2
#93 by peastman was merged Feb 6, 2024 Loading…
Created script for rerunning bad calculations
#91 by peastman was merged Jan 29, 2024 Loading…
More PubChem molecules
#90 by peastman was merged Jan 26, 2024 Loading…
Downloader supports B and Si
#86 by peastman was merged Oct 20, 2023 Loading…
Created scripts for submitting datasets
#85 by peastman was merged Oct 22, 2023 Loading…
Updated downloader script for new qcportal API
#84 by peastman was merged Oct 17, 2023 Loading…
Updated doi for 1.1.4
#79 by peastman was merged Aug 7, 2023 Loading…
Solvated PubChem molecules
#78 by peastman was merged Aug 17, 2023 Loading…
Account for inconsistency in naming of data fields
#77 by peastman was merged Aug 7, 2023 Loading…
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Added instructions for generating new data
#74 by peastman was merged Jul 14, 2023 Loading…
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Use barostat when generating water clusters
#73 by peastman was merged Jul 7, 2023 Loading…
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Ligand amino acid pairs
#72 by peastman was merged Aug 18, 2023 Loading…
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PubChem molecules containing boron and silicon
#71 by peastman was merged Aug 17, 2023 Loading…
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Water clusters
#70 by peastman was merged Jul 4, 2023 Loading…
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Updated paper reference
#69 by peastman was merged Jun 22, 2023 Loading…
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Updated DOI for 1.1.3
#66 by peastman was merged Jun 16, 2023 Loading…
Updated DOI for 1.1.2
#57 by peastman was merged Nov 21, 2022 Loading…
Downloader stores energies in double precision
#56 by peastman was merged Nov 19, 2022 Loading…
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