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globus-labs / cascade
95%

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DEFAULT BRANCH: main
Repo Added 09 Apr 2024 06:04PM UTC
Files 16
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LAST BUILD ON BRANCH main
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  • main
  • academy-proto
  • add-chgnet
  • add-lda
  • add-mace
  • ani-ens
  • ani-hpo
  • ani-stress
  • blending
  • cascade-proto
  • chgnet-proxima
  • different-npt
  • dynamics-interface
  • ensemble-stress
  • first-docs
  • fix-cp2k-ci
  • init-packmol
  • limit-train-size
  • mace-freeze
  • mace-no-results
  • mace-on-the-fly
  • multi-formula-training
  • multi-head
  • new-calculator
  • online-learning
  • proto
  • proxima-tests
  • return-of-template
  • round-0
  • scale-ani
  • serial-prototype
  • serial-proxima
  • stress
  • to-nvt
  • train-with-dbs
  • use-pretrained-model
  • use-torchani
  • v0.0.1

30 Apr 2025 02:41PM UTC coverage: 95.34% (+0.3%) from 95.041%
14757320726

push

github

web-flow
Multi-head replay finetuning (#67)

* Start interface for finetuning with replay

- Tool for pulling relevant frames out of initial dataset
- Start the datamodel for passing replay instructions

* Add routines for pulling replay data

* Bug fix: ensure entires are Python floats

* Introduce function for creating models with shared layers

* Introduce replay into training function

* Add cli args for freezing layers

* Add replay to the training CLI script

* Indentation issue: was adding another replay each epoch

* Use pytorch-ignite's logic for skipping epochs

* More identation issues.

What was I thinking!?

81 of 85 new or added lines in 4 files covered. (95.29%)

982 of 1030 relevant lines covered (95.34%)

0.95 hits per line

Relevant lines Covered
Build:
Build:
1030 RELEVANT LINES 982 COVERED LINES
0.95 HITS PER LINE
Source Files on main
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  • Changed 4
  • Source Changed 0
  • Coverage Changed 4
Coverage ∆ File Lines Relevant Covered Missed Hits/Line

Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
14757320726 main Multi-head replay finetuning (#67) * Start interface for finetuning with replay - Tool for pulling relevant frames out of initial dataset - Start the datamodel for passing replay instructions * Add routines for pulling replay data * Bug fix: e... push 30 Apr 2025 02:45PM UTC web-flow github
95.34
14577381164 main Start Sphinx documentation (#66) * Start Sphinx documentation * Add a workflow file push 21 Apr 2025 04:52PM UTC web-flow github
95.04
14576369703 main Switch to versioning via git-scm push 21 Apr 2025 03:46PM UTC WardLT github
95.04
14574785672 main Introduce ability to freeze weights (#65) * Fix name of pytorch-ignite pypi * Add layer freezing to MACE interface * Fix a unit test * Switch to using pyPI for most packages * Remove unneeded global push 21 Apr 2025 02:06PM UTC web-flow github
95.04
14254247785 main Install cp2k via conda-forge (#64) * Install cp2k via conda-forge Also requires some trickery in mapping the cp2k.psmp executable provided with conda-forge to the cp2k_shell executable required by ASE. * Add CP2K to conda file * Remove shell f... push 03 Apr 2025 10:55PM UTC web-flow github
95.77
11803556664 main Minor changes to the training script (#58) * Shuffle databases before training Keep splitting trajectories based on time * Store performance on all datasets * Shuffle data read from db files * Apply change to the MACE models too push 12 Nov 2024 06:39PM UTC web-flow github
95.77
11124477505 main Bug fix: MACE required results for inference (#56) * Show that MACE doesn't work with calc-less atoms * Remove mamba as the solver Not sure what broke * Check if calculator present before grabbing data push 01 Oct 2024 11:40AM UTC web-flow github
95.77
10940602649 main Introduce a MACE model interface (#54) * Introduce a MACE model interface * Flake8 fixes * Switch to using just the model as state * Add calculator method * Missed a few ".to(device)" steps * Bugs caught during training on actinide... push 19 Sep 2024 12:17PM UTC web-flow github
95.84
10814170779 main Add option to begin training from initial models (#53) * Add option to begin training from initial models * Add the training options to the experiment script * Bug fix: handle error history of None * Add learning rate as an option Unr... push 11 Sep 2024 02:57PM UTC web-flow github
95.17
10622493199 main Merge branch 'main' of github.com:globus-labs/cascade push 29 Aug 2024 08:59PM UTC miketynes github
95.27
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