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Merged
bobbypaton merged 1 commit into from
Sep 29, 2026
Merged

Release 2.6.0 #20

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2 changes: 2 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -4,6 +4,8 @@ Notable changes to Kinisot. Format follows [Keep a Changelog](https://keepachang

## [Unreleased]

## [2.6.0] - 2026-09-29

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### Added

- Conformer ensembles (IMPLEMENTATION_PLAN.md, Phase 10). A species given
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4 changes: 2 additions & 2 deletions CITATION.cff
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Expand Up @@ -6,8 +6,8 @@ authors:
- family-names: Paton
given-names: Robert S.
affiliation: Colorado State University
version: 2.5.0
date-released: 2026-09-25
version: 2.6.0
date-released: 2026-09-29
doi: 10.5281/zenodo.19272
url: https://github.com/patonlab/Kinisot
repository-code: https://github.com/patonlab/Kinisot
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24 changes: 12 additions & 12 deletions examples/claisen/expected_output.dat
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@@ -1,5 +1,5 @@

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 1
Species: claisen_ts.out isotopologue: 1

Expand All @@ -22,7 +22,7 @@ o claisen_ts: iso @ 1 460.3 1.144e+00 1.021e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 1): imaginary 460.3i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.2 16.9

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 2
Species: claisen_ts.out isotopologue: 2

Expand All @@ -45,7 +45,7 @@ o claisen_ts: iso @ 2 463.8 1.187e+00 1.016e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 2): imaginary 463.8i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.2 17.0

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 3:18O
Species: claisen_ts.out isotopologue: 3:18O

Expand All @@ -68,7 +68,7 @@ o claisen_ts: iso @ 3:18O 457.7 1.126e+00 1.036e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 3:18O): imaginary 457.7i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.3 16.8

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 3:17O
Species: claisen_ts.out isotopologue: 3:17O

Expand All @@ -91,7 +91,7 @@ o claisen_ts: iso @ 3:17O 460.7 1.064e+00 1.019e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 3:17O): imaginary 460.7i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.3 16.9

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 4
Species: claisen_ts.out isotopologue: 4

Expand All @@ -114,7 +114,7 @@ o claisen_ts: iso @ 4 458.1 1.141e+00 1.019e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 4): imaginary 458.1i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.3 16.9

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 5
Species: claisen_ts.out isotopologue: 5

Expand All @@ -137,7 +137,7 @@ o claisen_ts: iso @ 5 463.8 1.178e+00 1.017e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 5): imaginary 463.8i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.2 17.0

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 6
Species: claisen_ts.out isotopologue: 6

Expand All @@ -160,7 +160,7 @@ o claisen_ts: iso @ 6 460.2 1.144e+00 1.021e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 6): imaginary 460.2i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.3 16.9

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 7,8
Species: claisen_ts.out isotopologue: 7,8

Expand All @@ -183,7 +183,7 @@ o claisen_ts: iso @ 7,8 460.6 1.445e+02 1.326e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 7,8): imaginary 460.6i; 35 kept; discarded: -9.5 -0.2 0.1 0.1 13.0 16.5

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 4
Species: claisen_ts.out isotopologue: 4

Expand All @@ -206,7 +206,7 @@ o claisen_ts: iso @ 4 458.1 1.141e+00 1.019e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -0.0 -0.0 0.0 0.0 0.0 0.0
claisen_ts (iso @ 4): imaginary 458.1i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 4
Species: claisen_ts.out isotopologue: 4

Expand All @@ -231,7 +231,7 @@ o claisen_ts: iso @ 4 458.1 1.141e+00 1.019e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 4): imaginary 458.1i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.3 16.9

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 4
Species: claisen_ts.out isotopologue: 4

Expand All @@ -254,7 +254,7 @@ o claisen_ts: iso @ 4 458.1 1.141e+00 1.019e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 4): imaginary 458.1i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.3 16.9

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 4
Species: claisen_ts.out isotopologue: 4

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6 changes: 3 additions & 3 deletions examples/conformers/expected_output.dat
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@@ -1,5 +1,5 @@

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: gs_1.hessian.json isotopologue: 10,11
Species: ts_chair.hessian.json isotopologue: 10,11

Expand All @@ -24,7 +24,7 @@ o ts_chair.hessian: iso @ 10,11 493.4 1.878e+02 1.239e+0
ts_chair.hessian (light): imaginary 494.0i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0
ts_chair.hessian (iso @ 10,11): imaginary 493.4i; 35 kept; discarded: -0.0 -0.0 -0.0 -0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: gs_1.hessian.json gs_2.hessian.json gs_3.hessian.json gs_4.hessian.json gs_5.hessian.json gs_6.hessian.json gs_7.hessian.json gs_8.hessian.json (8 conformers) isotopologue: 10,11
Species: ts_chair.hessian.json ts_boat.hessian.json (2 conformers) isotopologue: 10,11

Expand Down Expand Up @@ -58,7 +58,7 @@ o transition structure 1, iso @ 10,11

lowest: the lowest conformer of every species alone; range: each free energy moved by +/-0.5 kcal/mol in turn; N_eff: effective number of transition-structure conformers, 1 / sum(pop^2)

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:59
Job: ensemble.json (transition structure)


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20 changes: 10 additions & 10 deletions examples/diels_alder/expected_output.dat
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@@ -1,5 +1,5 @@

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: DATS_rct.out isotopologue: 15
Species: DATS.out isotopologue: 15

Expand All @@ -22,7 +22,7 @@ o DATS: iso @ 15 424.0 1.205e+00 1.025e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 15): imaginary 424.0i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 0
Species: diene.out isotopologue: 6
Species: DATS.out isotopologue: 15
Expand All @@ -48,7 +48,7 @@ o DATS: iso @ 15 424.0 1.205e+00 1.025e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 15): imaginary 424.0i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 0
Species: diene.out isotopologue: 10
Species: DATS.out isotopologue: 19
Expand All @@ -74,7 +74,7 @@ o DATS: iso @ 19 428.1 1.214e+00 1.030e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 19): imaginary 428.1i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 0
Species: diene.out isotopologue: 1
Species: DATS.out isotopologue: 10
Expand All @@ -100,7 +100,7 @@ o DATS: iso @ 10 428.0 1.269e+00 1.015e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 10): imaginary 428.0i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 0
Species: diene.out isotopologue: 2
Species: DATS.out isotopologue: 11
Expand All @@ -126,7 +126,7 @@ o DATS: iso @ 11 428.1 1.249e+00 1.021e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 11): imaginary 428.1i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 0
Species: diene.out isotopologue: 4
Species: DATS.out isotopologue: 13
Expand All @@ -152,7 +152,7 @@ o DATS: iso @ 13 424.9 1.201e+00 1.028e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 13): imaginary 424.9i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 1
Species: diene.out isotopologue: 0
Species: DATS.out isotopologue: 1
Expand All @@ -178,7 +178,7 @@ o DATS: iso @ 1 424.4 1.239e+00 1.015e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 1): imaginary 424.4i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 1
Species: diene.out isotopologue: 0
Species: DATS.out isotopologue: 2
Expand All @@ -204,7 +204,7 @@ o DATS: iso @ 2 423.6 1.236e+00 1.015e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 2): imaginary 423.6i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 5
Species: diene.out isotopologue: 0
Species: DATS.out isotopologue: 7
Expand All @@ -230,7 +230,7 @@ o DATS: iso @ 7 428.1 1.297e+00 1.012e+0
DATS (light): imaginary 428.2i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3
DATS (iso @ 7): imaginary 428.1i; 59 kept; discarded: -0.1 0.1 0.2 1.6 4.7 6.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: dienophile.out isotopologue: 5
Species: diene.out isotopologue: 0
Species: DATS.out isotopologue: 5
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4 changes: 2 additions & 2 deletions examples/eqe_cyclohexane/expected_output.dat
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@@ -1,5 +1,5 @@

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:26
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: tetramethylcyclohexane.out isotopologue: 24,25,26
Species: tetramethylcyclohexane.out isotopologue: 28,29,30

Expand All @@ -22,7 +22,7 @@ o tetramethylcyclohexane: iso @ 28,29,30 4.204e+04 1.424e+0
tetramethylcyclohexane (light): 84 kept; discarded: -4.9 -0.1 0.2 0.2 6.2 11.6
tetramethylcyclohexane (iso @ 28,29,30): 84 kept; discarded: -4.8 -0.1 0.2 0.2 6.0 11.3

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:26
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: tetramethylcyclohexane.out isotopologue: 24,25,26
Species: tetramethylcyclohexane.out isotopologue: 28,29,30

Expand Down
20 changes: 10 additions & 10 deletions examples/mlip_claisen/expected_output.dat
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@@ -1,5 +1,5 @@

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.hessian.json isotopologue: 4
Species: claisen_ts.hessian.json isotopologue: 4

Expand All @@ -22,7 +22,7 @@ o claisen_ts.hessian: iso @ 4 458.1 1.141e+00 1.019e+0
claisen_ts.hessian (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts.hessian (iso @ 4): imaginary 458.1i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.3 16.9

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.hessian.json isotopologue: 4
Species: claisen_ts.hessian.json isotopologue: 4

Expand All @@ -45,7 +45,7 @@ o claisen_ts.hessian: iso @ 4 458.1 1.141e+00 1.019e+0
claisen_ts.hessian (light): imaginary 463.9i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0
claisen_ts.hessian (iso @ 4): imaginary 458.1i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.hessian.json isotopologue: 1
Species: claisen_ts.hessian.json isotopologue: 1

Expand All @@ -69,7 +69,7 @@ o claisen_ts.hessian: iso @ 1 486.6 1.143e+00 1.015e+0
claisen_ts.hessian (light): imaginary 494.0i; 35 kept; discarded: -0.0 -0.0 0.0 0.0 0.0 0.0
claisen_ts.hessian (iso @ 1): imaginary 486.6i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.hessian.json isotopologue: 4
Species: claisen_ts.hessian.json isotopologue: 4

Expand All @@ -93,7 +93,7 @@ o claisen_ts.hessian: iso @ 4 491.7 1.148e+00 1.021e+0
claisen_ts.hessian (light): imaginary 494.0i; 35 kept; discarded: -0.0 -0.0 0.0 0.0 0.0 0.0
claisen_ts.hessian (iso @ 4): imaginary 491.7i; 35 kept; discarded: -0.0 -0.0 -0.0 -0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.hessian.json isotopologue: 6
Species: claisen_ts.hessian.json isotopologue: 6

Expand All @@ -117,7 +117,7 @@ o claisen_ts.hessian: iso @ 6 486.6 1.142e+00 1.015e+0
claisen_ts.hessian (light): imaginary 494.0i; 35 kept; discarded: -0.0 -0.0 0.0 0.0 0.0 0.0
claisen_ts.hessian (iso @ 6): imaginary 486.6i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: claisen_gs.hessian.json isotopologue: 7,8
Species: claisen_ts.hessian.json isotopologue: 7,8

Expand All @@ -141,7 +141,7 @@ o claisen_ts.hessian: iso @ 7,8 490.5 1.746e+02 1.260e+0
claisen_ts.hessian (light): imaginary 494.0i; 35 kept; discarded: -0.0 -0.0 0.0 0.0 0.0 0.0
claisen_ts.hessian (iso @ 7,8): imaginary 490.5i; 35 kept; discarded: -0.0 -0.0 -0.0 -0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: claisen_gs.hessian.json isotopologue: 1
Species: claisen_ts.hessian.json isotopologue: 1

Expand All @@ -165,7 +165,7 @@ o claisen_ts.hessian: iso @ 1 606.2 1.151e+00 1.019e+0
claisen_ts.hessian (light): imaginary 611.2i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0
claisen_ts.hessian (iso @ 1): imaginary 606.2i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: claisen_gs.hessian.json isotopologue: 4
Species: claisen_ts.hessian.json isotopologue: 4

Expand All @@ -189,7 +189,7 @@ o claisen_ts.hessian: iso @ 4 603.9 1.149e+00 1.018e+0
claisen_ts.hessian (light): imaginary 611.2i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0
claisen_ts.hessian (iso @ 4): imaginary 603.9i; 35 kept; discarded: -0.0 -0.0 -0.0 -0.0 -0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: claisen_gs.hessian.json isotopologue: 6
Species: claisen_ts.hessian.json isotopologue: 6

Expand All @@ -213,7 +213,7 @@ o claisen_ts.hessian: iso @ 6 606.0 1.150e+00 1.019e+0
claisen_ts.hessian (light): imaginary 611.2i; 35 kept; discarded: -0.0 -0.0 -0.0 0.0 0.0 0.0
claisen_ts.hessian (iso @ 6): imaginary 606.0i; 35 kept; discarded: -0.0 -0.0 0.0 0.0 0.0 0.0

KINISOT.py v 2.6.0.dev0: 2026-09-29 02:34
KINISOT.py v 2.6.0: 2026-09-29 16:59
Species: claisen_gs.hessian.json isotopologue: 7,8
Species: claisen_ts.hessian.json isotopologue: 7,8

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4 changes: 2 additions & 2 deletions examples/orca_claisen/expected_output.dat
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 5
Species: claisen_ts.hess isotopologue: 5

Expand All @@ -22,7 +22,7 @@ o claisen_ts: iso @ 5 463.8 1.178e+00 1.017e+0
claisen_ts (light): imaginary 463.9i; 35 kept; discarded: -9.7 -0.2 0.1 0.1 13.3 17.0
claisen_ts (iso @ 5): imaginary 463.8i; 35 kept; discarded: -9.6 -0.2 0.1 0.1 13.2 17.0

KINISOT.py v 2.6.0.dev0: 2026-09-28 04:25
KINISOT.py v 2.6.0: 2026-09-29 16:58
Species: claisen_gs.out isotopologue: 4
Species: claisen_ts.out isotopologue: 4

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2 changes: 1 addition & 1 deletion kinisot/__init__.py
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Expand Up @@ -20,7 +20,7 @@
shares=[1, 3.3])
"""

__version__ = "2.6.0.dev0"
__version__ = "2.6.0"

from .api import IsotopeEffect, IsotopologueResult, SideResult, SpeciesResult, compute_kie
from .backends import load_hessian
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