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95fb6c75d2
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support special:counts section for JSON data, only special:bonds missing
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2025-06-20 23:05:38 -04:00 |
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9615cb466c
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support processing "bodies" sections from JSON data
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2025-06-20 07:30:43 -04:00 |
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210fdb8b98
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process "shake:atoms" and "shake:types" sections in JSON data
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2025-06-18 00:08:28 -04:00 |
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2f088749ad
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add shake entries to schema
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2025-06-17 10:31:49 -04:00 |
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ced0d350f0
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handling parsing exceptions and check for error creating a backup
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2025-06-14 09:02:00 -04:00 |
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f9de296ed1
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make "coords" optional and infer natoms from "types" instead
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2025-06-12 21:19:32 -04:00 |
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dd30b5a258
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add tool to regularize/reformat/reindent JSON files
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2025-06-12 11:19:16 -04:00 |
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766ef241d9
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update date
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2025-06-12 07:48:31 -04:00 |
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b0694e4e73
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add support for dipoles section
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2025-06-11 18:09:40 -04:00 |
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3d7f7af8c7
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parse charges, diameters, and masses
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2025-06-11 17:54:41 -04:00 |
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e7cf0701a8
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add support for molecule and fragments sections
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2025-06-11 16:45:40 -04:00 |
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04c642905f
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make "format" and "data" required object sections
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2025-05-31 22:28:54 -04:00 |
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1d8d8b6445
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add title and version info to JSON schema file
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2025-05-23 23:31:14 -04:00 |
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018342afc8
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update schema with stricter checks. no need to bond-ids, angle-ids etc.
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2025-05-23 23:00:50 -04:00 |
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0975207ba4
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Add more fields to molecule schema
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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2025-05-23 22:01:31 -04:00 |
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534373bef3
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flag required properties
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2025-05-23 22:00:05 -04:00 |
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f979d503d9
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fix minor issues
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2025-05-23 21:59:33 -04:00 |
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30b555d7dc
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add units keyword
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2025-05-22 23:23:22 -04:00 |
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0df77ef7ca
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start a tools/json folder with molecule schema and README
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2025-05-22 21:42:33 -04:00 |
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