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dvc.yaml
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plots:
- nodes/MLModel/training.csv:
template: dvc_plots/templates/y_log.json
x: epoch
y:
- loss
- rmse_e_per_atom
- rmse_f
stages:
MLModel:
cmd: zntrack run ipsuite.nodes.MACE --name MLModel
deps:
- nodes/ReadNPZ/atoms.h5
- nodes/ReadNPZ/node-meta.json
- nodes/ReadNPZ_1/atoms.h5
- nodes/ReadNPZ_1/node-meta.json
metrics:
- nodes/MLModel/node-meta.json:
cache: false
outs:
- nodes/MLModel/model
- nodes/MLModel/test-data.extxyz
- nodes/MLModel/train-data.extxyz
- nodes/MLModel/training.csv
params:
- MLModel
- mace.yaml:
Prediction:
cmd: zntrack run ipsuite.nodes.Prediction --name Prediction
deps:
- nodes/MLModel/model
- nodes/MLModel/node-meta.json
- nodes/MLModel/test-data.extxyz
- nodes/MLModel/train-data.extxyz
- nodes/MLModel/training.csv
- nodes/ReadNPZ_1/atoms.h5
- nodes/ReadNPZ_1/node-meta.json
metrics:
- nodes/Prediction/node-meta.json:
cache: false
outs:
- nodes/Prediction/atoms.h5
PredictionMetrics:
cmd: zntrack run ipsuite.nodes.PredictionMetrics --name PredictionMetrics
deps:
- nodes/Prediction/atoms.h5
- nodes/Prediction/node-meta.json
metrics:
- nodes/PredictionMetrics/deviat_stress.json:
cache: false
- nodes/PredictionMetrics/energy.json:
cache: false
- nodes/PredictionMetrics/forces.json:
cache: false
- nodes/PredictionMetrics/hydro_stress.json:
cache: false
- nodes/PredictionMetrics/node-meta.json:
cache: false
- nodes/PredictionMetrics/stress.json:
cache: false
outs:
- nodes/PredictionMetrics/energy_df.csv
- nodes/PredictionMetrics/forces_df.csv
- nodes/PredictionMetrics/plots
- nodes/PredictionMetrics/stress_deviatoric_df.csv
- nodes/PredictionMetrics/stress_df.csv
- nodes/PredictionMetrics/stress_hydrostatic_df.csv
ReadNPZ:
cmd: zntrack run src.ReadNPZ --name ReadNPZ
deps:
- data
metrics:
- nodes/ReadNPZ/node-meta.json:
cache: false
outs:
- nodes/ReadNPZ/atoms.h5
params:
- ReadNPZ
ReadNPZ_1:
cmd: zntrack run src.ReadNPZ --name ReadNPZ_1
deps:
- data
metrics:
- nodes/ReadNPZ_1/node-meta.json:
cache: false
outs:
- nodes/ReadNPZ_1/atoms.h5
params:
- ReadNPZ_1