testing with extranious data splits #121
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lubbersnick
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* Update example * update imports to base package * add atomization torch code * Improve error message * fix type check in database * allow bias=None with hierarchical pretraining * add core code for atomization consistency * allow value nodes to stay stored as arbitrary python objects * Improve fallback handling for unique node finder * update interface to ase and lammps for atomization consistent networks * add test for atomization consistent learning * fix issue #121 * fix stray debugging code * update changelog and documentation * update example with additional arguments * recover if lammps installation was not complete * update default for example * add example readme * update example defaults * Fix bug with custom kernel warnings
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When training completes, testing will occur over all data splits. This will include data from splits like 'failed_std_fac_forces'. Error handling needs to be added when testing such splits at the end of training so that failing to evaluate on those splits does not cause a full crash. Edits should be made around hippynn/experiment/routines.py line 362
Traceback (most recent call last):
File "/usr/projects/ml4chem/envs/p311a-venado-alf/lib/python3.10/site-packages/hippynn/tools.py", line 53, in log_terminal
yield file
File "/users/bnebgen/energeticMaterials/retrain-DFT-01/HIPNN-HC-hypSearch-0.py", line 233, in
setup_and_train(
File "/usr/projects/ml4chem/envs/p311a-venado-alf/lib/python3.10/site-packages/hippynn/experiment/routines.py", line 138, in setup_and_train
return train_model(
File "/usr/projects/ml4chem/envs/p311a-venado-alf/lib/python3.10/site-packages/hippynn/experiment/routines.py", line 322, in train_model
test_model(
File "/usr/projects/ml4chem/envs/p311a-venado-alf/lib/python3.10/site-packages/hippynn/experiment/routines.py", line 362, in test_model
evaluation_data = collections.OrderedDict(
File "/usr/projects/ml4chem/envs/p311a-venado-alf/lib/python3.10/site-packages/hippynn/experiment/routines.py", line 364, in
(key, database.make_generator(key, "eval", batch_size))
File "/usr/projects/ml4chem/envs/p311a-venado-alf/lib/python3.10/site-packages/hippynn/databases/database.py", line 446, in make_generator
data = [self.splits[split_name][k] for k in self.var_list]
File "/usr/projects/ml4chem/envs/p311a-venado-alf/lib/python3.10/site-packages/hippynn/databases/database.py", line 446, in
data = [self.splits[split_name][k] for k in self.var_list]
KeyError: 'energyperatom'
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