Add tests

[NikoOinonen]

Closes #29

[github-actions]

Coverage Report

File	Stmts	Miss	Cover	Missing
mlspm
__init__.py	1	0	100%
_weights.py	22	15	32%	34–53
cli.py	42	0	100%
data_loading.py	157	14	91%	142–143, 171–174, 183, 283–286, 296–298
datasets.py	45	45	0%	1–77
logging.py	243	50	79%	54, 62, 66, 69, 72–102, 119, 121–124, 128, 131, 136, 147, 150, 153, 191, 210, 213, 221, 226, 229, 235, 264, 266, 269–273, 286, 362, 381, 391–393
losses.py	1	0	100%
models.py	2	0	100%
modules.py	100	6	94%	37, 190, 194–197, 213
preprocessing.py	101	39	61%	42–45, 106–116, 130–159, 170–174
utils.py	177	47	73%	79–81, 84–85, 96–110, 135, 157, 165–168, 182, 186, 190–198, 223, 263, 270, 307–308, 313, 350–355, 365
visualization.py	57	2	96%	32, 94
mlspm/_c
__init__.py	0	0	100%
bindings.py	70	32	54%	42–78, 90–126
mlspm/_cuda
__init__.py	0	0	100%
bindings.py	28	28	0%	1–45
mlspm/graph
__init__.py	4	0	100%
_analysis.py	329	1	99%	476
_data_loading.py	23	0	100%
_molecule_graph.py	150	5	97%	40–41, 65–66, 219
_utils.py	187	57	70%	94–128, 160, 169–171, 220, 264–301, 350–351, 433, 440
_visualization.py	177	14	92%	41, 44, 52–58, 76, 99, 137, 232, 259
losses.py	29	1	97%	66
models.py	245	54	78%	16, 19–24, 30–33, 267–288, 353, 420–421, 505, 542, 589–591, 637–647, 670–732
TOTAL	2190	410	81%

Tests	Skipped	Failures	Errors	Time
37	0 💤	0 ❌	0 🔥	25.894s ⏱️