release: create release-0.1.8

[mlipbot]

External release PR to publish new release.

[github-actions]

Coverage Report

File	Stmts	Miss	Cover	Missing
src/mlip
__init__.py	2	0	100%
src/mlip/data
__init__.py	8	0	100%
chemical_system.py	43	5	88%	74, 77, 80, 89, 97
configs.py	42	3	92%	84–86
dataset_info.py	34	2	94%	59, 62
graph_dataset_builder.py	150	10	93%	111, 193, 235, 239, 349–350, 366, 370, 380–381
src/mlip/data/chemical_systems_readers
__init__.py	4	0	100%
chemical_systems_reader.py	16	1	93%	88
combined_reader.py	16	0	100%
extxyz_reader.py	71	11	84%	101, 108–111, 117, 126, 132–135
hdf5_reader.py	48	6	87%	81, 86–89, 119
type_aliases.py	4	0	100%
utils.py	34	0	100%
src/mlip/data/helpers
__init__.py	5	0	100%
atomic_energies.py	23	3	86%	56–57, 61
atomic_number_table.py	23	1	95%	49
data_prefetching.py	52	5	90%	109, 140, 146–148
data_split.py	69	2	97%	188, 191
dummy_init_graph.py	8	0	100%
dynamically_batch.py	51	7	86%	108, 121–122, 125–128
edge_vectors.py	14	0	100%
graph_creation.py	15	0	100%
graph_dataset.py	66	17	74%	97–98, 102, 155–163, 165, 167–168, 180–181
neighbor_analysis.py	28	0	100%
neighborhood.py	26	1	96%	37
src/mlip/inference
__init__.py	1	0	100%
batched_inference.py	73	2	97%	56, 171
src/mlip/models
__init__.py	5	0	100%
atomic_energies.py	20	8	60%	60, 72–76, 80, 86
blocks.py	82	4	95%	53, 56, 147, 153
force_field.py	42	0	100%
loss.py	63	8	87%	51, 84, 88, 92, 145–146, 196, 209
loss_helpers.py	124	28	77%	48, 52, 64, 115–116, 126–127, 141–142, 157–158, 174–175, 177–179, 185–186, 188–190, 250–251, 253, 259, 308–310
mlip_network.py	15	2	86%	51, 62
model_io.py	37	0	100%
options.py	37	3	91%	106, 109–110
params_loading.py	36	8	77%	44, 76, 90–92, 95, 98, 103
params_transfer.py	18	1	94%	32
predictor.py	62	1	98%	63
radial_embedding.py	12	0	100%
src/mlip/models/mace
blocks.py	75	2	97%	170, 173
config.py	37	3	91%	109, 113, 122
message_passing.py	27	0	100%
models.py	170	9	94%	98, 100, 202, 215, 352, 418–420, 422
symmetric_contraction.py	58	2	96%	43, 79
src/mlip/models/nequip
config.py	17	0	100%
models.py	151	2	98%	153, 282
nequip_helpers.py	42	4	90%	35–37, 63
src/mlip/models/visnet
blocks.py	197	30	84%	47, 50, 78–80, 83, 85–87, 90–92, 95–97, 125, 211, 214–217, 235, 238–239, 242, 251, 310, 314, 326, 343
config.py	16	0	100%
models.py	159	0	100%
src/mlip/simulation
__init__.py	2	0	100%
enums.py	11	0	100%
exceptions.py	2	0	100%
simulation_engine.py	29	3	89%	76, 83, 102
state.py	13	0	100%
temperature_scheduling.py	20	4	80%	36, 48, 76–77
utils.py	23	2	91%	66, 74
src/mlip/simulation/ase
__init__.py	1	0	100%
ase_simulation_engine.py	129	6	95%	68, 106–107, 145, 232, 256
mlip_ase_calculator.py	61	9	85%	135, 137, 142, 165–166, 170, 173, 178–179
src/mlip/simulation/configs
__init__.py	3	0	100%
ase_config.py	28	2	92%	90, 96
jax_md_config.py	28	3	89%	75–76, 78
simulation_config.py	22	0	100%
src/mlip/simulation/jax_md
__init__.py	1	0	100%
helpers.py	87	1	98%	58
jax_md_simulation_engine.py	195	22	88%	189, 195–197, 201, 221, 226–228, 234, 242–243, 256–257, 262, 266, 603–605, 608, 613, 616
jaxmd_utils.py	63	0	100%
states.py	19	0	100%
src/mlip/training
__init__.py	6	0	100%
ema.py	22	0	100%
evaluation.py	44	3	93%	55, 87, 124
finetuning_utils.py	22	22	0%	15, 17–19, 21–22, 24, 27, 30–31, 35, 38–40, 42–43, 45, 48, 65–66, 69, 73
metrics_reweighting.py	8	0	100%
optimizer.py	24	17	29%	25, 27–28, 33–34, 38, 40, 66–67, 71, 73, 135–136, 138, 140, 143, 145
optimizer_config.py	16	0	100%
training_io_handler.py	133	35	73%	139, 188, 197, 214, 225, 231–233, 252–253, 257–260, 262–264, 271–273, 275–276, 280, 284, 290, 294, 298, 326, 331, 335–336, 338, 343, 347, 351
training_loggers.py	60	47	21%	42–43, 45, 54, 59–60, 62–63, 65–68, 70, 87, 89–95, 98–99, 103–104, 108–113, 115–117, 132, 134–135, 141, 143–145, 147–148, 150–151, 153–154
training_loop.py	181	23	87%	116–117, 163, 184, 225, 329–331, 337–340, 344, 348, 359, 376–379, 406–408, 427
training_loop_config.py	13	0	100%
training_state.py	34	0	100%
training_step.py	44	3	93%	58, 78, 149
src/mlip/typing
__init__.py	4	0	100%
fields.py	10	0	100%
graph_definition.py	23	0	100%
prediction.py	8	0	100%
signatures.py	7	0	100%
src/mlip/utils
__init__.py	0	0	100%
dict_flatten.py	40	6	85%	73, 85–87, 121, 123
jax_utils.py	1	0	100%
multihost.py	33	21	36%	52–53, 55–58, 60, 62, 64, 112–113, 115, 118, 134–137, 140–143
no_pbc_cell.py	5	0	100%
safe_norm.py	5	0	100%
TOTAL	3908	420	89%

Tests	Skipped	Failures	Errors	Time
68	0 💤	0 ❌	0 🔥	4m 54s ⏱️