fix: reactivity summary metrics

[lwalew]

No description provided.

[github-actions]

Coverage Report

File	Stmts	Miss	Cover	Missing
src/mlipaudit
__init__.py	2	0	100%
benchmark.py	75	7	90%	138, 157, 223, 229–230, 240, 254
exceptions.py	2	0	100%
io.py	100	25	75%	117, 121, 146–150, 152, 154, 171–172, 174–175, 192–193, 195, 213–221
io_helpers.py	52	0	100%
run_mode.py	5	0	100%
scoring.py	29	7	75%	101–102, 104, 107, 111–112, 114
src/mlipaudit/benchmarks
__init__.py	29	0	100%
src/mlipaudit/benchmarks/bond_length_distribution
bond_length_distribution.py	93	3	96%	201, 204, 269
src/mlipaudit/benchmarks/conformer_selection
conformer_selection.py	99	5	94%	194, 197, 237, 242, 282
src/mlipaudit/benchmarks/dihedral_scan
dihedral_scan.py	113	5	95%	211, 214, 248, 251, 293
src/mlipaudit/benchmarks/folding_stability
folding_stability.py	103	4	96%	201, 257, 262, 326
helpers.py	35	0	100%
src/mlipaudit/benchmarks/noncovalent_interactions
noncovalent_interactions.py	164	10	93%	234, 237, 261, 272, 396, 411, 428, 512–514
src/mlipaudit/benchmarks/nudged_elastic_band
engine.py	126	94	25%	62, 81–82, 84–89, 91, 93, 95–96, 98–99, 101–103, 112–113, 115–116, 120–121, 123, 130, 132, 134–136, 138–139, 141, 143–145, 147–151, 153, 159–163, 165–167, 169–171, 173–175, 177–180, 182, 185, 189–190, 192, 194–195, 197, 201–202, 205–210, 212–213, 229, 234, 236–238, 240, 242–243, 246–247, 253, 256–257, 261–262, 267
nudged_elastic_band.py	115	6	94%	278–279, 286, 298, 304, 311
src/mlipaudit/benchmarks/reactivity
reactivity.py	113	3	97%	227–228, 260
src/mlipaudit/benchmarks/reference_geometry_stability
reference_geometry_stability.py	120	3	97%	226, 298, 321
src/mlipaudit/benchmarks/ring_planarity
ring_planarity.py	97	6	93%	222, 225, 257, 260–261, 280
src/mlipaudit/benchmarks/sampling
helpers.py	64	4	93%	46, 67, 97, 129
sampling.py	222	10	95%	292, 331, 372, 375–377, 427, 694, 812–813
src/mlipaudit/benchmarks/scaling
scaling.py	100	31	69%	122–124, 132–133, 135–138, 148–150, 187–192, 195, 201–202, 204–205, 207–208, 211–212, 214, 235, 262, 275
src/mlipaudit/benchmarks/solvent_radial_distribution
solvent_radial_distribution.py	98	8	91%	183–184, 186, 225, 230–231, 296, 319
src/mlipaudit/benchmarks/stability
stability.py	147	18	87%	147, 150, 182–183, 186–187, 189, 191, 194, 196, 412–413, 421, 457, 466, 501, 516, 527
src/mlipaudit/benchmarks/tautomers
tautomers.py	89	5	94%	171, 197, 200–201, 220
src/mlipaudit/benchmarks/water_radial_distribution
water_radial_distribution.py	91	2	97%	180, 260
src/mlipaudit/ui
__init__.py	16	0	100%
bond_length_distribution.py	58	11	81%	89–90, 95–96, 141–142, 147, 150, 176, 188, 192
conformer_selection.py	100	7	93%	133–134, 139–140, 195, 320, 324
dihedral_scan.py	115	12	89%	141–142, 147–148, 259–260, 302, 313, 353, 355, 365, 369
folding_stability.py	96	7	92%	44, 226–227, 232–233, 406, 410
leaderboard.py	80	10	87%	67, 74, 78, 85, 287–289, 291, 293, 303
noncovalent_interactions.py	152	9	94%	205–206, 211–212, 392, 397, 432, 454, 458
nudged_elastic_band.py	55	39	29%	42–46, 50–51, 53, 66, 68, 75, 82, 89–90, 93, 97–99, 101, 103–105, 107–109, 111–113, 115, 117, 119, 121–122, 124, 135, 137, 149, 159, 163
page_wrapper.py	14	2	85%	36, 46
reactivity.py	59	6	89%	96–97, 102–103, 173, 177
reference_geometry_stability.py	66	9	86%	62, 131–132, 137–138, 199, 226, 236, 240
ring_planarity.py	56	9	83%	71–72, 77–78, 123–124, 160, 170, 174
sampling.py	87	9	89%	85, 129–130, 135–136, 166, 234, 265, 269
scaling.py	52	6	88%	135–136, 147–148, 162, 166
solvent_radial_distribution.py	83	20	75%	117–118, 123–124, 150, 156, 162–166, 168–169, 175, 178, 190, 197, 199, 211, 215
stability.py	60	10	83%	106–107, 112–113, 134–135, 138, 148, 177, 181
tautomers.py	62	6	90%	82–83, 88–89, 194, 198
utils.py	106	19	82%	69, 73–74, 130, 192–195, 201, 251, 269–270, 273–274, 277, 287–289, 291
water_radial_distribution.py	98	6	93%	132–133, 138–139, 279, 283
src/mlipaudit/utils
__init__.py	4	0	100%
inference.py	27	7	74%	54–56, 65–66, 69, 72
simulation.py	52	4	92%	133, 171–173
stability.py	30	5	83%	60, 67, 91, 98, 102
trajectory_helpers.py	34	0	100%
unallowed_elements.py	10	0	100%
TOTAL	3855	469	87%

Tests	Skipped	Failures	Errors	Time
118	0 💤	0 ❌	0 🔥	10.988s ⏱️

[chrbrunk]

Okay, two questions:

• Should we go directly into main here because it is kind of a "hotfix", or should we still go via develop intead?
• Either way, could you please update the version number to 0.1.1 and update the Changelog 🙂 -- otherwise the CI will fail after merge

[chrbrunk]

Just check my final comment please, then we should be good to go.