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17 commits

Author SHA1 Message Date
dependabot[bot]
9111030217
Bump torch from 2.11.0 to 2.13.0 in /tools/pao-ml (#5604) 
Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
 2026-07-17 23:04:52 +02:00
Ole Schütt
b2ac3daf86
PAO-ML: Add pao-diff.py tool (#5577) 2026-07-10 16:55:19 +02:00
Ole Schütt
37a23bdd17
Docker: Upgrade python packages (#5172) 2026-05-12 13:31:01 +02:00
Ole Schütt
49c4bc4af3
Docker: Reduce number of pinned python packages (#5171) 2026-05-12 11:44:33 +02:00
dependabot[bot]
30cea4fbde
Bump pillow from 12.1.1 to 12.2.0 in /tools/pao-ml (#5062) 
Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
 2026-04-14 12:48:11 +02:00
Ole Schütt
4c4babd79f
PAO-ML: Fix NaNs in forces (#5052) 2026-04-09 19:44:26 +02:00
dependabot[bot]
e51a9ede8a
Bump aiohttp from 3.13.3 to 3.13.4 in /tools/pao-ml (#5041) 
Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
 2026-04-07 12:38:38 +02:00
SY Wang
1a3cdd10ab
PAO-ML: Resolve conflicts in Misc testing (#5015) 2026-03-30 11:25:09 +02:00
SY Wang
e4d53b9f1c
PAO-ML: Pin versions of all Python packages 2026-02-18 11:45:48 +01:00
Ole Schütt
7c2fd9f766 PAO-ML: Split samples into training and validation set 2026-02-08 18:37:33 +01:00
Ole Schütt
c469d76320 Docker: Upgrade Python packages of misc test 2025-12-04 22:59:29 +01:00
Ole Schütt
e966546746 PAO-ML: Migrate to NequIP framework 2025-10-01 16:25:41 +02:00
Ole Schütt
f43d9a9903 Docker: Fix misc test and pin python packages 2025-04-09 15:05:27 +02:00
Ole Schütt
a56406a557 PAO-ML: Allow for training data to have less than num_neighbors atoms 2025-02-07 18:36:11 +01:00
Ole Schütt
02201f86e3 PAO: Make mypy happy with torch 2.6.0 2025-02-04 22:26:08 +01:00
Ole Schütt
1e46fa001c PAO-ML: Stabilize test and add TZV2P basis set 2025-01-08 22:43:56 +01:00
Ole Schütt
9f0ae1801a PAO-ML: Add scripts for training an equivariant model 2025-01-07 23:16:10 +01:00