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New active learning with AiiDA and FLARE - #414

Merged

mesonepigreco merged 34 commits into

SSCHAcode:masterfrom

bastonero:new/flare-interface

Jul 20, 2026

Merged

New active learning with AiiDA and FLARE#414
mesonepigreco merged 34 commits into
SSCHAcode:masterfrom
bastonero:new/flare-interface

Commits on Sep 8, 2023
- On-the-fly training via AiiDA and FLARE :rocket:
  bastonero
  committed
  f34ec92
- Merge branch 'examples/aiida' of https://github.com/bastonero/python-sscha into new/flare-interface
  bastonero
  committed
  8ec91e0
Commits on Sep 9, 2023
- Fix logic for on-the-fly training
  bastonero
  committed
  4a93dda
- Add on-the-fly examples :rocket:
  bastonero
  committed
  a64e3c1
- Update testsuite yaml to perform tests using FLARE
  bastonero
  committed
  f8d2b9d
Commits on Dec 5, 2023
- Improve on-the-fly
  bastonero
  committed
  2256e93
Commits on Jan 18, 2024
- Merge branch 'master' of https://github.com/SSCHAcode/python-sscha into new/flare-interface
  bastonero
  committed
  ee7488c
Commits on Apr 3, 2024
- Merge branch 'master' of https://github.com/SSCHAcode/python-sscha into new/flare-interface
  bastonero
  committed
  d1ae78b
Commits on Apr 4, 2024
- Add submission in batches
  bastonero
  committed
  3f9e922
Commits on Apr 25, 2024
- Add tweaks and examples
  bastonero
  committed
  8d145da
Commits on May 7, 2024
- Spotting the infamous bug
  bastonero
  committed
  570a6d7
Commits on May 8, 2024
- Flush the stdout to avoid waiting aiida workchains
  bastonero
  committed
  511a479
- Do not train hyperparameters if no DFT was done
  bastonero
  committed
  e85e810
Commits on Jun 19, 2024
- Add `train_hyps` to the on-the-fly settings
  bastonero
  committed
  8bcb779
Commits on Jun 20, 2024
- Trying to see if we fix the stress issue
  bastonero
  committed
  e1edeb7
- Fix little bug
  bastonero
  committed
  5acc0d7
Commits on Dec 19, 2024
- Fix check on state of workchains to be `is_terminated`
  bastonero
  committed
  ed837e0
Commits on Jan 20, 2026
- Merge branch 'master' of https://github.com/SSCHAcode/python-sscha into new/flare-interface
  bastonero
  committed
  7dc7654
Commits on Jan 21, 2026
- Active-learning: new module and enhanced installation options
  bastonero
  committed
  7a2111a
- Examples: add realistic active learning examples
  bastonero
  committed
  f9ae382
- Examples: update active learning installation instructions
  bastonero
  committed
  6eb1ce3
Commits on Apr 17, 2026
- Add quasi-harmonic approximation scripts and notebooks
  bastonero
  committed
  4aa3954
- Merge branch 'master' of https://github.com/SSCHAcode/python-sscha into new/flare-interface
  bastonero
  committed
  cd6779d
- Install mir-flare after installing BLAS library
  bastonero
  committed
  45977bc
- Update protocol names
  bastonero
  committed
  3aceeac
- Fix example
  bastonero
  committed
  769ddc1
Commits on Apr 19, 2026
- Remove unnecessary files and notebooks
  bastonero
  committed
  0dc0b99
Commits on Jun 10, 2026
- Merge branch 'master' into new/flare-interface
  mesonepigreco
  authored
  2be7966
- Merge branch 'master' into new/flare-interface
  mesonepigreco
  authored
  e0b5440
Commits on Jul 20, 2026
- Merge branch 'master' into new/flare-interface
  mesonepigreco
  authored
  f5a6b9f
- Try fixing flare build
  bastonero
  committed
  45df581
- Fix test
  bastonero
  committed
  03d31ef
- Fix waiting time in test for aiida submission
  bastonero
  committed
  8b0aa21
- Merge branch 'master' into new/flare-interface
  mesonepigreco
  authored
  2be60bd

Commits

Commits on Sep 8, 2023

Commits on Sep 9, 2023

Commits on Dec 5, 2023

Commits on Jan 18, 2024

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Commits on Jun 19, 2024

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Commits on Dec 19, 2024

Commits on Jan 20, 2026

Commits on Jan 21, 2026

Commits on Apr 17, 2026

Commits on Apr 19, 2026

Commits on Jun 10, 2026

Commits on Jul 20, 2026