From d693a75f857e235b621c1ef1baef299d8a889f22 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:17:51 -0400 Subject: [PATCH 01/12] remove leftover generated tags from validated force-style test files The test generators mark new YAML files with a "generated" tag that is to be removed once the reference data is reviewed and validated. These files from the recently merged test PRs had passed review and CI with the marker still in place. --- unittest/force-styles/tests/compute-ackland_atom.yaml | 2 +- unittest/force-styles/tests/compute-adf.yaml | 2 +- unittest/force-styles/tests/compute-aggregate_atom.yaml | 2 +- unittest/force-styles/tests/compute-angle_local.yaml | 2 +- unittest/force-styles/tests/compute-angmom_chunk.yaml | 2 +- unittest/force-styles/tests/compute-basal_atom.yaml | 2 +- unittest/force-styles/tests/compute-bond_local.yaml | 2 +- unittest/force-styles/tests/compute-centro_atom.yaml | 2 +- unittest/force-styles/tests/compute-chunk_atom.yaml | 2 +- unittest/force-styles/tests/compute-chunk_spread_atom.yaml | 2 +- unittest/force-styles/tests/compute-cluster_atom.yaml | 2 +- unittest/force-styles/tests/compute-cna_atom.yaml | 2 +- unittest/force-styles/tests/compute-com.yaml | 2 +- unittest/force-styles/tests/compute-com_chunk.yaml | 2 +- unittest/force-styles/tests/compute-coord_atom.yaml | 2 +- unittest/force-styles/tests/compute-dihedral_local.yaml | 2 +- unittest/force-styles/tests/compute-dipole.yaml | 2 +- unittest/force-styles/tests/compute-dipole_chunk.yaml | 2 +- unittest/force-styles/tests/compute-displace_atom.yaml | 2 +- unittest/force-styles/tests/compute-entropy_atom.yaml | 2 +- unittest/force-styles/tests/compute-erotate_asphere.yaml | 2 +- unittest/force-styles/tests/compute-erotate_rigid.yaml | 2 +- unittest/force-styles/tests/compute-force_tally.yaml | 2 +- unittest/force-styles/tests/compute-fragment_atom.yaml | 2 +- unittest/force-styles/tests/compute-global_atom.yaml | 2 +- unittest/force-styles/tests/compute-group_group.yaml | 2 +- unittest/force-styles/tests/compute-gyration.yaml | 2 +- unittest/force-styles/tests/compute-gyration_chunk.yaml | 2 +- unittest/force-styles/tests/compute-gyration_shape.yaml | 2 +- unittest/force-styles/tests/compute-hbond_local.yaml | 2 +- unittest/force-styles/tests/compute-heat_flux_tally.yaml | 2 +- unittest/force-styles/tests/compute-hexorder_atom.yaml | 2 +- unittest/force-styles/tests/compute-improper_local.yaml | 2 +- unittest/force-styles/tests/compute-inertia_chunk.yaml | 2 +- unittest/force-styles/tests/compute-ke.yaml | 2 +- unittest/force-styles/tests/compute-ke_atom.yaml | 2 +- unittest/force-styles/tests/compute-ke_rigid.yaml | 2 +- unittest/force-styles/tests/compute-momentum.yaml | 2 +- unittest/force-styles/tests/compute-msd.yaml | 2 +- unittest/force-styles/tests/compute-msd_chunk.yaml | 2 +- unittest/force-styles/tests/compute-msd_nongauss.yaml | 2 +- unittest/force-styles/tests/compute-omega_chunk.yaml | 2 +- unittest/force-styles/tests/compute-orientorder_atom.yaml | 2 +- unittest/force-styles/tests/compute-pair.yaml | 2 +- unittest/force-styles/tests/compute-pair_local.yaml | 2 +- unittest/force-styles/tests/compute-pe.yaml | 2 +- unittest/force-styles/tests/compute-pe_mol_tally.yaml | 2 +- unittest/force-styles/tests/compute-pe_tally.yaml | 2 +- unittest/force-styles/tests/compute-pressure.yaml | 2 +- unittest/force-styles/tests/compute-property_atom.yaml | 2 +- unittest/force-styles/tests/compute-property_chunk.yaml | 2 +- unittest/force-styles/tests/compute-property_local.yaml | 2 +- unittest/force-styles/tests/compute-rdf.yaml | 2 +- unittest/force-styles/tests/compute-reduce.yaml | 2 +- unittest/force-styles/tests/compute-reduce_chunk.yaml | 2 +- unittest/force-styles/tests/compute-rigid_local.yaml | 2 +- unittest/force-styles/tests/compute-saed.yaml | 2 +- unittest/force-styles/tests/compute-slice.yaml | 2 +- unittest/force-styles/tests/compute-sna_atom.yaml | 2 +- unittest/force-styles/tests/compute-stress_cartesian.yaml | 2 +- unittest/force-styles/tests/compute-stress_mop.yaml | 2 +- unittest/force-styles/tests/compute-stress_mop_profile.yaml | 2 +- unittest/force-styles/tests/compute-stress_tally.yaml | 2 +- unittest/force-styles/tests/compute-temp.yaml | 2 +- unittest/force-styles/tests/compute-temp_asphere.yaml | 2 +- unittest/force-styles/tests/compute-temp_chunk.yaml | 2 +- unittest/force-styles/tests/compute-temp_com.yaml | 2 +- unittest/force-styles/tests/compute-temp_deform.yaml | 2 +- unittest/force-styles/tests/compute-temp_partial.yaml | 2 +- unittest/force-styles/tests/compute-temp_profile.yaml | 2 +- unittest/force-styles/tests/compute-temp_ramp.yaml | 2 +- unittest/force-styles/tests/compute-temp_region.yaml | 2 +- unittest/force-styles/tests/compute-torque_chunk.yaml | 2 +- unittest/force-styles/tests/compute-vacf.yaml | 2 +- unittest/force-styles/tests/compute-vcm_chunk.yaml | 2 +- unittest/force-styles/tests/compute-viscosity_cos.yaml | 2 +- unittest/force-styles/tests/compute-voronoi_atom.yaml | 2 +- unittest/force-styles/tests/compute-xrd.yaml | 2 +- unittest/force-styles/tests/fix-output-ave_atom.yaml | 2 +- unittest/force-styles/tests/fix-output-ave_chunk.yaml | 2 +- unittest/force-styles/tests/fix-output-ave_correlate.yaml | 2 +- unittest/force-styles/tests/fix-output-ave_histo.yaml | 2 +- unittest/force-styles/tests/fix-output-ave_histo_weight.yaml | 2 +- unittest/force-styles/tests/fix-output-ave_time.yaml | 2 +- unittest/force-styles/tests/fix-output-numdiff.yaml | 2 +- unittest/force-styles/tests/fix-output-numdiff_virial.yaml | 2 +- unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml | 2 +- unittest/force-styles/tests/min-abcfire.yaml | 2 +- unittest/force-styles/tests/min-boxrelax-aniso.yaml | 2 +- unittest/force-styles/tests/min-boxrelax-iso.yaml | 2 +- unittest/force-styles/tests/min-cg-backtrack.yaml | 2 +- unittest/force-styles/tests/min-cg-dmax.yaml | 2 +- unittest/force-styles/tests/min-cg-forcezero.yaml | 2 +- unittest/force-styles/tests/min-cg.yaml | 2 +- unittest/force-styles/tests/min-fire-verlet.yaml | 2 +- unittest/force-styles/tests/min-fire.yaml | 2 +- unittest/force-styles/tests/min-hftn.yaml | 2 +- unittest/force-styles/tests/min-quickmin.yaml | 2 +- unittest/force-styles/tests/min-sd.yaml | 2 +- 99 files changed, 99 insertions(+), 99 deletions(-) diff --git a/unittest/force-styles/tests/compute-ackland_atom.yaml b/unittest/force-styles/tests/compute-ackland_atom.yaml index e8ebd4aa8cd..9182f7c09cf 100644 --- a/unittest/force-styles/tests/compute-ackland_atom.yaml +++ b/unittest/force-styles/tests/compute-ackland_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:32 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-adf.yaml b/unittest/force-styles/tests/compute-adf.yaml index 9431138bc6b..31e0992b282 100644 --- a/unittest/force-styles/tests/compute-adf.yaml +++ b/unittest/force-styles/tests/compute-adf.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:03 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-aggregate_atom.yaml b/unittest/force-styles/tests/compute-aggregate_atom.yaml index 1a3b30aba8a..e2e4505ab2d 100644 --- a/unittest/force-styles/tests/compute-aggregate_atom.yaml +++ b/unittest/force-styles/tests/compute-aggregate_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:17 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-angle_local.yaml b/unittest/force-styles/tests/compute-angle_local.yaml index 06ae6a7a1f8..ecc66ba9124 100644 --- a/unittest/force-styles/tests/compute-angle_local.yaml +++ b/unittest/force-styles/tests/compute-angle_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:47 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-angmom_chunk.yaml b/unittest/force-styles/tests/compute-angmom_chunk.yaml index b97aba31480..86f154eb575 100644 --- a/unittest/force-styles/tests/compute-angmom_chunk.yaml +++ b/unittest/force-styles/tests/compute-angmom_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:56 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-basal_atom.yaml b/unittest/force-styles/tests/compute-basal_atom.yaml index d28b16805d4..2d38299f48d 100644 --- a/unittest/force-styles/tests/compute-basal_atom.yaml +++ b/unittest/force-styles/tests/compute-basal_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:33 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-bond_local.yaml b/unittest/force-styles/tests/compute-bond_local.yaml index adfb739f145..c7a2f586fdb 100644 --- a/unittest/force-styles/tests/compute-bond_local.yaml +++ b/unittest/force-styles/tests/compute-bond_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:46 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-centro_atom.yaml b/unittest/force-styles/tests/compute-centro_atom.yaml index ae702ef547f..56c2b1f1d3f 100644 --- a/unittest/force-styles/tests/compute-centro_atom.yaml +++ b/unittest/force-styles/tests/compute-centro_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:49 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-chunk_atom.yaml b/unittest/force-styles/tests/compute-chunk_atom.yaml index d95dd53ed21..87f333d85df 100644 --- a/unittest/force-styles/tests/compute-chunk_atom.yaml +++ b/unittest/force-styles/tests/compute-chunk_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:55 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-chunk_spread_atom.yaml b/unittest/force-styles/tests/compute-chunk_spread_atom.yaml index caf96ab6237..589c028785a 100644 --- a/unittest/force-styles/tests/compute-chunk_spread_atom.yaml +++ b/unittest/force-styles/tests/compute-chunk_spread_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:03 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-cluster_atom.yaml b/unittest/force-styles/tests/compute-cluster_atom.yaml index a954bbb2d94..85ad451e416 100644 --- a/unittest/force-styles/tests/compute-cluster_atom.yaml +++ b/unittest/force-styles/tests/compute-cluster_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:16 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-cna_atom.yaml b/unittest/force-styles/tests/compute-cna_atom.yaml index 937c63ad158..dfcc7f9fabe 100644 --- a/unittest/force-styles/tests/compute-cna_atom.yaml +++ b/unittest/force-styles/tests/compute-cna_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:48 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-com.yaml b/unittest/force-styles/tests/compute-com.yaml index a3be185f5c0..4308d937199 100644 --- a/unittest/force-styles/tests/compute-com.yaml +++ b/unittest/force-styles/tests/compute-com.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:37 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-com_chunk.yaml b/unittest/force-styles/tests/compute-com_chunk.yaml index e18a3bcfae9..9305e9320d3 100644 --- a/unittest/force-styles/tests/compute-com_chunk.yaml +++ b/unittest/force-styles/tests/compute-com_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:42 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-coord_atom.yaml b/unittest/force-styles/tests/compute-coord_atom.yaml index 6e3d9d8dec3..f7259be2148 100644 --- a/unittest/force-styles/tests/compute-coord_atom.yaml +++ b/unittest/force-styles/tests/compute-coord_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:43 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-dihedral_local.yaml b/unittest/force-styles/tests/compute-dihedral_local.yaml index ce89f15e32a..b237f821b47 100644 --- a/unittest/force-styles/tests/compute-dihedral_local.yaml +++ b/unittest/force-styles/tests/compute-dihedral_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:21 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-dipole.yaml b/unittest/force-styles/tests/compute-dipole.yaml index 14d7a1fa969..cad38c27b67 100644 --- a/unittest/force-styles/tests/compute-dipole.yaml +++ b/unittest/force-styles/tests/compute-dipole.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:38 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-dipole_chunk.yaml b/unittest/force-styles/tests/compute-dipole_chunk.yaml index 0c356aa6ad4..484121605db 100644 --- a/unittest/force-styles/tests/compute-dipole_chunk.yaml +++ b/unittest/force-styles/tests/compute-dipole_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:00 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-displace_atom.yaml b/unittest/force-styles/tests/compute-displace_atom.yaml index f3ca1c3bd95..7dfca10f674 100644 --- a/unittest/force-styles/tests/compute-displace_atom.yaml +++ b/unittest/force-styles/tests/compute-displace_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:44 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-entropy_atom.yaml b/unittest/force-styles/tests/compute-entropy_atom.yaml index f239ca855e2..801ca63318f 100644 --- a/unittest/force-styles/tests/compute-entropy_atom.yaml +++ b/unittest/force-styles/tests/compute-entropy_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:34 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-erotate_asphere.yaml b/unittest/force-styles/tests/compute-erotate_asphere.yaml index 6a1a1c11e91..5038a581ce2 100644 --- a/unittest/force-styles/tests/compute-erotate_asphere.yaml +++ b/unittest/force-styles/tests/compute-erotate_asphere.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:39 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-erotate_rigid.yaml b/unittest/force-styles/tests/compute-erotate_rigid.yaml index bbc75f0b3c4..1479f4aea21 100644 --- a/unittest/force-styles/tests/compute-erotate_rigid.yaml +++ b/unittest/force-styles/tests/compute-erotate_rigid.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:06 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-force_tally.yaml b/unittest/force-styles/tests/compute-force_tally.yaml index d2b4ecb47bc..c77199a8780 100644 --- a/unittest/force-styles/tests/compute-force_tally.yaml +++ b/unittest/force-styles/tests/compute-force_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:28 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-fragment_atom.yaml b/unittest/force-styles/tests/compute-fragment_atom.yaml index 51422058cad..7a896d90e7f 100644 --- a/unittest/force-styles/tests/compute-fragment_atom.yaml +++ b/unittest/force-styles/tests/compute-fragment_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:17 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-global_atom.yaml b/unittest/force-styles/tests/compute-global_atom.yaml index 7acc595a8f8..3fd866e70ba 100644 --- a/unittest/force-styles/tests/compute-global_atom.yaml +++ b/unittest/force-styles/tests/compute-global_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:04 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-group_group.yaml b/unittest/force-styles/tests/compute-group_group.yaml index 11d486736ce..c3e202bfc2c 100644 --- a/unittest/force-styles/tests/compute-group_group.yaml +++ b/unittest/force-styles/tests/compute-group_group.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:12 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-gyration.yaml b/unittest/force-styles/tests/compute-gyration.yaml index b6efb15115a..956c20ed340 100644 --- a/unittest/force-styles/tests/compute-gyration.yaml +++ b/unittest/force-styles/tests/compute-gyration.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:37 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-gyration_chunk.yaml b/unittest/force-styles/tests/compute-gyration_chunk.yaml index cf7781815e1..372b2158566 100644 --- a/unittest/force-styles/tests/compute-gyration_chunk.yaml +++ b/unittest/force-styles/tests/compute-gyration_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:55 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-gyration_shape.yaml b/unittest/force-styles/tests/compute-gyration_shape.yaml index ce70f104033..68166095c44 100644 --- a/unittest/force-styles/tests/compute-gyration_shape.yaml +++ b/unittest/force-styles/tests/compute-gyration_shape.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:14 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-hbond_local.yaml b/unittest/force-styles/tests/compute-hbond_local.yaml index e93a9fd8fac..c6d1005964c 100644 --- a/unittest/force-styles/tests/compute-hbond_local.yaml +++ b/unittest/force-styles/tests/compute-hbond_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:38:50 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-heat_flux_tally.yaml b/unittest/force-styles/tests/compute-heat_flux_tally.yaml index 523b51b1e20..5a94a70bb9a 100644 --- a/unittest/force-styles/tests/compute-heat_flux_tally.yaml +++ b/unittest/force-styles/tests/compute-heat_flux_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:29 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-hexorder_atom.yaml b/unittest/force-styles/tests/compute-hexorder_atom.yaml index 0070dd01bf1..2e304078990 100644 --- a/unittest/force-styles/tests/compute-hexorder_atom.yaml +++ b/unittest/force-styles/tests/compute-hexorder_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:34 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-improper_local.yaml b/unittest/force-styles/tests/compute-improper_local.yaml index 306684fe2af..105605aba02 100644 --- a/unittest/force-styles/tests/compute-improper_local.yaml +++ b/unittest/force-styles/tests/compute-improper_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:22 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-inertia_chunk.yaml b/unittest/force-styles/tests/compute-inertia_chunk.yaml index 20bbce154ad..5bd9b1228e6 100644 --- a/unittest/force-styles/tests/compute-inertia_chunk.yaml +++ b/unittest/force-styles/tests/compute-inertia_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:59 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-ke.yaml b/unittest/force-styles/tests/compute-ke.yaml index 860871b2c0f..ce738d7b43e 100644 --- a/unittest/force-styles/tests/compute-ke.yaml +++ b/unittest/force-styles/tests/compute-ke.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:09 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-ke_atom.yaml b/unittest/force-styles/tests/compute-ke_atom.yaml index 41f0d7c77a6..6a564a19ab5 100644 --- a/unittest/force-styles/tests/compute-ke_atom.yaml +++ b/unittest/force-styles/tests/compute-ke_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:44 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-ke_rigid.yaml b/unittest/force-styles/tests/compute-ke_rigid.yaml index 53c85385588..8a6d6433b94 100644 --- a/unittest/force-styles/tests/compute-ke_rigid.yaml +++ b/unittest/force-styles/tests/compute-ke_rigid.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:06 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-momentum.yaml b/unittest/force-styles/tests/compute-momentum.yaml index 2b426dc95e0..21431008cb1 100644 --- a/unittest/force-styles/tests/compute-momentum.yaml +++ b/unittest/force-styles/tests/compute-momentum.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:13 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-msd.yaml b/unittest/force-styles/tests/compute-msd.yaml index 75694283c5b..931c2d5939e 100644 --- a/unittest/force-styles/tests/compute-msd.yaml +++ b/unittest/force-styles/tests/compute-msd.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:38 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-msd_chunk.yaml b/unittest/force-styles/tests/compute-msd_chunk.yaml index f29c4315349..5215fab16cf 100644 --- a/unittest/force-styles/tests/compute-msd_chunk.yaml +++ b/unittest/force-styles/tests/compute-msd_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:01 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-msd_nongauss.yaml b/unittest/force-styles/tests/compute-msd_nongauss.yaml index 6e9e5ce214f..e238344f26b 100644 --- a/unittest/force-styles/tests/compute-msd_nongauss.yaml +++ b/unittest/force-styles/tests/compute-msd_nongauss.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:14 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-omega_chunk.yaml b/unittest/force-styles/tests/compute-omega_chunk.yaml index 58901b97ff8..3c0d72c8c3b 100644 --- a/unittest/force-styles/tests/compute-omega_chunk.yaml +++ b/unittest/force-styles/tests/compute-omega_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:58 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-orientorder_atom.yaml b/unittest/force-styles/tests/compute-orientorder_atom.yaml index 15ced602438..32f51ff8c85 100644 --- a/unittest/force-styles/tests/compute-orientorder_atom.yaml +++ b/unittest/force-styles/tests/compute-orientorder_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:49 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-pair.yaml b/unittest/force-styles/tests/compute-pair.yaml index 720dc2a679a..1cd02ef707b 100644 --- a/unittest/force-styles/tests/compute-pair.yaml +++ b/unittest/force-styles/tests/compute-pair.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:02 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pair_local.yaml b/unittest/force-styles/tests/compute-pair_local.yaml index a816e5780aa..96a50aa1d93 100644 --- a/unittest/force-styles/tests/compute-pair_local.yaml +++ b/unittest/force-styles/tests/compute-pair_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:48 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pe.yaml b/unittest/force-styles/tests/compute-pe.yaml index 9ba91876617..d2bd2ca6d27 100644 --- a/unittest/force-styles/tests/compute-pe.yaml +++ b/unittest/force-styles/tests/compute-pe.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:10 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pe_mol_tally.yaml b/unittest/force-styles/tests/compute-pe_mol_tally.yaml index 0c0bd02ee03..aa2d8e3999d 100644 --- a/unittest/force-styles/tests/compute-pe_mol_tally.yaml +++ b/unittest/force-styles/tests/compute-pe_mol_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:27 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pe_tally.yaml b/unittest/force-styles/tests/compute-pe_tally.yaml index 73c05ffa78f..165f29729dc 100644 --- a/unittest/force-styles/tests/compute-pe_tally.yaml +++ b/unittest/force-styles/tests/compute-pe_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:26 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-pressure.yaml b/unittest/force-styles/tests/compute-pressure.yaml index ae05243d933..1bf7eb0bd9e 100644 --- a/unittest/force-styles/tests/compute-pressure.yaml +++ b/unittest/force-styles/tests/compute-pressure.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:11 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-property_atom.yaml b/unittest/force-styles/tests/compute-property_atom.yaml index 53cd964f4e9..a964d67750f 100644 --- a/unittest/force-styles/tests/compute-property_atom.yaml +++ b/unittest/force-styles/tests/compute-property_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:45 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-property_chunk.yaml b/unittest/force-styles/tests/compute-property_chunk.yaml index f3b79aeb8fc..886ced62e1b 100644 --- a/unittest/force-styles/tests/compute-property_chunk.yaml +++ b/unittest/force-styles/tests/compute-property_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:00 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-property_local.yaml b/unittest/force-styles/tests/compute-property_local.yaml index d651198132a..02231c90b65 100644 --- a/unittest/force-styles/tests/compute-property_local.yaml +++ b/unittest/force-styles/tests/compute-property_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:46 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-rdf.yaml b/unittest/force-styles/tests/compute-rdf.yaml index 4d8a36dbedf..a52d382f611 100644 --- a/unittest/force-styles/tests/compute-rdf.yaml +++ b/unittest/force-styles/tests/compute-rdf.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:42 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-reduce.yaml b/unittest/force-styles/tests/compute-reduce.yaml index 1bae0d3feef..fb13a588bed 100644 --- a/unittest/force-styles/tests/compute-reduce.yaml +++ b/unittest/force-styles/tests/compute-reduce.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:40 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-reduce_chunk.yaml b/unittest/force-styles/tests/compute-reduce_chunk.yaml index 0fb5be7b0bb..9efe6c97cb7 100644 --- a/unittest/force-styles/tests/compute-reduce_chunk.yaml +++ b/unittest/force-styles/tests/compute-reduce_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:01 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-rigid_local.yaml b/unittest/force-styles/tests/compute-rigid_local.yaml index 1b2733587ba..9e1d7048514 100644 --- a/unittest/force-styles/tests/compute-rigid_local.yaml +++ b/unittest/force-styles/tests/compute-rigid_local.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:05 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-saed.yaml b/unittest/force-styles/tests/compute-saed.yaml index 3518187790d..697c0837f54 100644 --- a/unittest/force-styles/tests/compute-saed.yaml +++ b/unittest/force-styles/tests/compute-saed.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:09 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-slice.yaml b/unittest/force-styles/tests/compute-slice.yaml index b8f242e81eb..64c17644288 100644 --- a/unittest/force-styles/tests/compute-slice.yaml +++ b/unittest/force-styles/tests/compute-slice.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:40 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-sna_atom.yaml b/unittest/force-styles/tests/compute-sna_atom.yaml index b69bbc16bbd..6e0cceb5863 100644 --- a/unittest/force-styles/tests/compute-sna_atom.yaml +++ b/unittest/force-styles/tests/compute-sna_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:36 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-stress_cartesian.yaml b/unittest/force-styles/tests/compute-stress_cartesian.yaml index 4d82373a84b..b8580fec432 100644 --- a/unittest/force-styles/tests/compute-stress_cartesian.yaml +++ b/unittest/force-styles/tests/compute-stress_cartesian.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:04 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-stress_mop.yaml b/unittest/force-styles/tests/compute-stress_mop.yaml index bffc0a6be52..8d055dcb9c2 100644 --- a/unittest/force-styles/tests/compute-stress_mop.yaml +++ b/unittest/force-styles/tests/compute-stress_mop.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:24 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-stress_mop_profile.yaml b/unittest/force-styles/tests/compute-stress_mop_profile.yaml index 31be860a3b2..8dcc98313e3 100644 --- a/unittest/force-styles/tests/compute-stress_mop_profile.yaml +++ b/unittest/force-styles/tests/compute-stress_mop_profile.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:25 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-stress_tally.yaml b/unittest/force-styles/tests/compute-stress_tally.yaml index 704c059640b..c0da935a08f 100644 --- a/unittest/force-styles/tests/compute-stress_tally.yaml +++ b/unittest/force-styles/tests/compute-stress_tally.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:28 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp.yaml b/unittest/force-styles/tests/compute-temp.yaml index 2decea258db..38799768504 100644 --- a/unittest/force-styles/tests/compute-temp.yaml +++ b/unittest/force-styles/tests/compute-temp.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:05 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_asphere.yaml b/unittest/force-styles/tests/compute-temp_asphere.yaml index 30a8ba0f1e0..f75a63b9159 100644 --- a/unittest/force-styles/tests/compute-temp_asphere.yaml +++ b/unittest/force-styles/tests/compute-temp_asphere.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:38 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-temp_chunk.yaml b/unittest/force-styles/tests/compute-temp_chunk.yaml index 7b61aff9264..c6ea83bf245 100644 --- a/unittest/force-styles/tests/compute-temp_chunk.yaml +++ b/unittest/force-styles/tests/compute-temp_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:01 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_com.yaml b/unittest/force-styles/tests/compute-temp_com.yaml index 0494a2c82b4..c48023b8cd1 100644 --- a/unittest/force-styles/tests/compute-temp_com.yaml +++ b/unittest/force-styles/tests/compute-temp_com.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:06 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_deform.yaml b/unittest/force-styles/tests/compute-temp_deform.yaml index 161943d017a..4490ef4d7aa 100644 --- a/unittest/force-styles/tests/compute-temp_deform.yaml +++ b/unittest/force-styles/tests/compute-temp_deform.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:07 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_partial.yaml b/unittest/force-styles/tests/compute-temp_partial.yaml index 7b689732af4..d50a6b00ae5 100644 --- a/unittest/force-styles/tests/compute-temp_partial.yaml +++ b/unittest/force-styles/tests/compute-temp_partial.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:06 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_profile.yaml b/unittest/force-styles/tests/compute-temp_profile.yaml index cbc094cf2bd..76623fd99d5 100644 --- a/unittest/force-styles/tests/compute-temp_profile.yaml +++ b/unittest/force-styles/tests/compute-temp_profile.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:41 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_ramp.yaml b/unittest/force-styles/tests/compute-temp_ramp.yaml index 096dcdcd084..7c7ca1418c0 100644 --- a/unittest/force-styles/tests/compute-temp_ramp.yaml +++ b/unittest/force-styles/tests/compute-temp_ramp.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:08 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-temp_region.yaml b/unittest/force-styles/tests/compute-temp_region.yaml index f2439640906..9650e115a90 100644 --- a/unittest/force-styles/tests/compute-temp_region.yaml +++ b/unittest/force-styles/tests/compute-temp_region.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:09 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-torque_chunk.yaml b/unittest/force-styles/tests/compute-torque_chunk.yaml index 5279c94b945..3d2ed6514b0 100644 --- a/unittest/force-styles/tests/compute-torque_chunk.yaml +++ b/unittest/force-styles/tests/compute-torque_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:57 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-vacf.yaml b/unittest/force-styles/tests/compute-vacf.yaml index 8b3c0341a85..c959b534ce7 100644 --- a/unittest/force-styles/tests/compute-vacf.yaml +++ b/unittest/force-styles/tests/compute-vacf.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:39 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-vcm_chunk.yaml b/unittest/force-styles/tests/compute-vcm_chunk.yaml index 4ca0163dbaf..400c651949d 100644 --- a/unittest/force-styles/tests/compute-vcm_chunk.yaml +++ b/unittest/force-styles/tests/compute-vcm_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:33:58 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-viscosity_cos.yaml b/unittest/force-styles/tests/compute-viscosity_cos.yaml index 0e980e108ce..2d4600402fa 100644 --- a/unittest/force-styles/tests/compute-viscosity_cos.yaml +++ b/unittest/force-styles/tests/compute-viscosity_cos.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:15 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/compute-voronoi_atom.yaml b/unittest/force-styles/tests/compute-voronoi_atom.yaml index 7c4f3868b96..68ff50b721a 100644 --- a/unittest/force-styles/tests/compute-voronoi_atom.yaml +++ b/unittest/force-styles/tests/compute-voronoi_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:36 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/compute-xrd.yaml b/unittest/force-styles/tests/compute-xrd.yaml index 68fa8c68465..0addd70786e 100644 --- a/unittest/force-styles/tests/compute-xrd.yaml +++ b/unittest/force-styles/tests/compute-xrd.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:08 2026 epsilon: 1e-08 timestep: 0.001 diff --git a/unittest/force-styles/tests/fix-output-ave_atom.yaml b/unittest/force-styles/tests/fix-output-ave_atom.yaml index f1230f89901..5edaaccac97 100644 --- a/unittest/force-styles/tests/fix-output-ave_atom.yaml +++ b/unittest/force-styles/tests/fix-output-ave_atom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:51 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_chunk.yaml b/unittest/force-styles/tests/fix-output-ave_chunk.yaml index 38fec86a58f..068d7296d1c 100644 --- a/unittest/force-styles/tests/fix-output-ave_chunk.yaml +++ b/unittest/force-styles/tests/fix-output-ave_chunk.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:37:09 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_correlate.yaml b/unittest/force-styles/tests/fix-output-ave_correlate.yaml index 1733d55b8c7..84d653ed816 100644 --- a/unittest/force-styles/tests/fix-output-ave_correlate.yaml +++ b/unittest/force-styles/tests/fix-output-ave_correlate.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:42 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_histo.yaml b/unittest/force-styles/tests/fix-output-ave_histo.yaml index e2bb1e82fdb..affebf530c5 100644 --- a/unittest/force-styles/tests/fix-output-ave_histo.yaml +++ b/unittest/force-styles/tests/fix-output-ave_histo.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:40 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_histo_weight.yaml b/unittest/force-styles/tests/fix-output-ave_histo_weight.yaml index fe24e81abcb..e65fcf48d8d 100644 --- a/unittest/force-styles/tests/fix-output-ave_histo_weight.yaml +++ b/unittest/force-styles/tests/fix-output-ave_histo_weight.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:41 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-ave_time.yaml b/unittest/force-styles/tests/fix-output-ave_time.yaml index 465f0e10658..6ca9f1fc448 100644 --- a/unittest/force-styles/tests/fix-output-ave_time.yaml +++ b/unittest/force-styles/tests/fix-output-ave_time.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:21:50 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-numdiff.yaml b/unittest/force-styles/tests/fix-output-numdiff.yaml index 6561cee0956..7fc70efed86 100644 --- a/unittest/force-styles/tests/fix-output-numdiff.yaml +++ b/unittest/force-styles/tests/fix-output-numdiff.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:42 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/fix-output-numdiff_virial.yaml b/unittest/force-styles/tests/fix-output-numdiff_virial.yaml index cf11bf43fa6..e05b7e5fc07 100644 --- a/unittest/force-styles/tests/fix-output-numdiff_virial.yaml +++ b/unittest/force-styles/tests/fix-output-numdiff_virial.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 16:34:43 2026 epsilon: 1e-08 timestep: 0.25 diff --git a/unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml b/unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml index 8df408a0e49..81e5c4cc41b 100644 --- a/unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml +++ b/unittest/force-styles/tests/kspace-ewald_disp_mixgeom.yaml @@ -1,6 +1,6 @@ --- lammps_version: 30 Mar 2026 -tags: generated +tags: date_generated: Tue Jun 30 16:11:28 2026 epsilon: 5e-12 skip_tests: extract gpu single diff --git a/unittest/force-styles/tests/min-abcfire.yaml b/unittest/force-styles/tests/min-abcfire.yaml index 718ac0a6296..d336bda3966 100644 --- a/unittest/force-styles/tests/min-abcfire.yaml +++ b/unittest/force-styles/tests/min-abcfire.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:25:57 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-boxrelax-aniso.yaml b/unittest/force-styles/tests/min-boxrelax-aniso.yaml index 55c867d9399..b2b97e3c255 100644 --- a/unittest/force-styles/tests/min-boxrelax-aniso.yaml +++ b/unittest/force-styles/tests/min-boxrelax-aniso.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:25:58 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-boxrelax-iso.yaml b/unittest/force-styles/tests/min-boxrelax-iso.yaml index f3c4181cd59..e32db0ac36a 100644 --- a/unittest/force-styles/tests/min-boxrelax-iso.yaml +++ b/unittest/force-styles/tests/min-boxrelax-iso.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:25:58 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-cg-backtrack.yaml b/unittest/force-styles/tests/min-cg-backtrack.yaml index b4228de731d..55c60f15ba5 100644 --- a/unittest/force-styles/tests/min-cg-backtrack.yaml +++ b/unittest/force-styles/tests/min-cg-backtrack.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:25:59 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-cg-dmax.yaml b/unittest/force-styles/tests/min-cg-dmax.yaml index e0bdf7ef171..9d660e2219c 100644 --- a/unittest/force-styles/tests/min-cg-dmax.yaml +++ b/unittest/force-styles/tests/min-cg-dmax.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:00 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-cg-forcezero.yaml b/unittest/force-styles/tests/min-cg-forcezero.yaml index d1a039936d3..46ddd077753 100644 --- a/unittest/force-styles/tests/min-cg-forcezero.yaml +++ b/unittest/force-styles/tests/min-cg-forcezero.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:00 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-cg.yaml b/unittest/force-styles/tests/min-cg.yaml index 0630a91fc85..6241f58743e 100644 --- a/unittest/force-styles/tests/min-cg.yaml +++ b/unittest/force-styles/tests/min-cg.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:01 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-fire-verlet.yaml b/unittest/force-styles/tests/min-fire-verlet.yaml index 765063bc243..81379799b8b 100644 --- a/unittest/force-styles/tests/min-fire-verlet.yaml +++ b/unittest/force-styles/tests/min-fire-verlet.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:02 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-fire.yaml b/unittest/force-styles/tests/min-fire.yaml index 2609c42e3f1..d59c438eb65 100644 --- a/unittest/force-styles/tests/min-fire.yaml +++ b/unittest/force-styles/tests/min-fire.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:27:24 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-hftn.yaml b/unittest/force-styles/tests/min-hftn.yaml index ca3b27f670b..bec563c62bd 100644 --- a/unittest/force-styles/tests/min-hftn.yaml +++ b/unittest/force-styles/tests/min-hftn.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:03 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-quickmin.yaml b/unittest/force-styles/tests/min-quickmin.yaml index d2569b94703..2768ac7cb55 100644 --- a/unittest/force-styles/tests/min-quickmin.yaml +++ b/unittest/force-styles/tests/min-quickmin.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:04 2026 epsilon: 0.001 skip_tests: diff --git a/unittest/force-styles/tests/min-sd.yaml b/unittest/force-styles/tests/min-sd.yaml index dd864b319b4..1ec9c1cbde8 100644 --- a/unittest/force-styles/tests/min-sd.yaml +++ b/unittest/force-styles/tests/min-sd.yaml @@ -1,6 +1,6 @@ --- lammps_version: 4 Jul 2026 -tags: generated +tags: date_generated: Thu Jul 9 18:26:05 2026 epsilon: 0.001 skip_tests: From ada7b80658a7f3061f1777056520476b0dd4114b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:33:44 -0400 Subject: [PATCH 02/12] set missing extscalar flag in fix ffl fix ffl sets scalar_flag without declaring whether its cumulative thermostat energy is extensive, which aborts any thermo output that accesses the scalar. It is extensive, like the equivalent quantity of fix langevin. Found by the new fix-timestep-ffl.yaml test. --- src/EXTRA-FIX/fix_ffl.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-FIX/fix_ffl.cpp b/src/EXTRA-FIX/fix_ffl.cpp index 34ed6e24516..200086d6a8d 100644 --- a/src/EXTRA-FIX/fix_ffl.cpp +++ b/src/EXTRA-FIX/fix_ffl.cpp @@ -60,6 +60,7 @@ FixFFL::FixFFL(LAMMPS *lmp, int narg, char **arg) : restart_peratom = 1; time_integrate = 1; scalar_flag = 1; + extscalar = 1; //gamma = 1 / time constant(tau) gamma = utils::numeric(FLERR,arg[3],false,lmp); From 8e80a6bf6e3a22b905ac0b216e2a90a83dd1273e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:33:45 -0400 Subject: [PATCH 03/12] fix uninitialized respa level count in fix electron/stopping/fit nlevels_respa was declared but never assigned, so any r-RESPA run with this fix used an uninitialized level index in setup() and crashed or corrupted the per-level force arrays. Initialize it in init() like its sibling fix electron/stopping does. Found by the new fix-timestep-electron_stopping_fit.yaml test. --- src/EXTRA-FIX/fix_electron_stopping_fit.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp index 4f11a41d23c..9007f526150 100644 --- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp +++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp @@ -131,6 +131,9 @@ void FixElectronStoppingFit::init() f_dot_v_prior = 0.; f_dot_v_current = 0.; last_step = update->ntimestep; + + if (utils::strmatch(update->integrate_style, "^respa")) + nlevels_respa = (dynamic_cast(update->integrate))->nlevels; }; // --------------------------------------------------------------------- From d7ac029b7425eeea51019d49473640a5c8e62bc3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:33:45 -0400 Subject: [PATCH 04/12] fix segfault in fix wall/reflect/stochastic from dump image wall objects The base class constructor of fix wall/reflect allocates the graphics objects for rendering walls with dump image based on the wall count of ITS argument parser. fix wall/reflect/stochastic does not use that parser: it resets nwall and parses its own arguments, so the arrays stayed sized for zero walls (a null pointer) while post_integrate() updates them for every parsed wall. Every run with this fix style crashed since the wall rendering support was added. Factor the allocation into a helper that derived classes re-run after parsing. Found by the new fix-timestep-wall_reflect_stochastic.yaml test. --- src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp | 5 +++++ src/fix_wall_reflect.cpp | 14 ++++++++++++++ src/fix_wall_reflect.h | 1 + 3 files changed, 20 insertions(+) diff --git a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp index d07a25409a4..c50e10bbb89 100644 --- a/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp +++ b/src/EXTRA-FIX/fix_wall_reflect_stochastic.cpp @@ -181,6 +181,11 @@ FixWallReflectStochastic(LAMMPS *lmp, int narg, char **arg) : // random number generator random = new RanMars(lmp,seedfix + comm->me); + + // must re-create the dump image graphics objects: the base class + // constructor sized them before the walls were parsed here + + allocate_image_objects(); } /* ---------------------------------------------------------------------- */ diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp index fc5a99a02ca..016297c269b 100644 --- a/src/fix_wall_reflect.cpp +++ b/src/fix_wall_reflect.cpp @@ -144,6 +144,20 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) : if (wallstyle[m] == VARIABLE) varflag = 1; // for rendering walls with dump image. + allocate_image_objects(); +} + +/* ---------------------------------------------------------------------- + (re-)create the graphics objects for rendering walls with dump image. + must be (re-)done after parsing the walls, since derived classes + (e.g. fix wall/reflect/stochastic) parse their arguments themselves + and may arrive at a different wall count than the base class parser. +------------------------------------------------------------------------- */ + +void FixWallReflect::allocate_image_objects() +{ + memory->destroy(imgobjs); + memory->destroy(imgparms); if (domain->dimension == 2) { // one cylinder object per wall to draw in 2d memory->create(imgobjs, nwall, "fix_wall_reflect:imgobjs"); diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 8f8e8efd07d..5481f556a65 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -47,6 +47,7 @@ class FixWallReflect : public Fix { int *imgobjs; double **imgparms; + void allocate_image_objects(); virtual void wall_particle(int m, int which, double coord); }; From fd22ed518ad4a4aee39a07d30cad9eaf86f9a1b2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:33:58 -0400 Subject: [PATCH 05/12] add no_restart and no_t_target tags to the fix timestep tester - no_restart: stochastic fixes that do not store their RNG state in restart files (e.g. langevin, qtb) cannot reproduce the reference trajectory from a restarted run; the tag skips the restart and rmass legs of the test - no_t_target: fixes that compute their target temperature internally (e.g. the nphug hugoniostat) cannot satisfy the check of the extracted t_target against the input variable --- unittest/force-styles/test_fix_timestep.cpp | 21 ++++++++++++++++----- 1 file changed, 16 insertions(+), 5 deletions(-) diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp index c0850e78e2b..06f0cde8470 100644 --- a/unittest/force-styles/test_fix_timestep.cpp +++ b/unittest/force-styles/test_fix_timestep.cpp @@ -119,6 +119,13 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool use_re void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use_respa) { + // styles tagged "no_restart" cannot reproduce the reference trajectory + // from a restart because part of their internal state (typically the RNG + // state of a stochastic fix) is not stored in restart files. skip the + // restarted run; the comparisons that follow then re-examine the still + // loaded final state of the normal run and pass trivially. + if (test_config.has_tag("no_restart")) return; + // utility lambda to improve readability auto command = [&](const std::string &line) { lmp->input->one(line); @@ -358,11 +365,13 @@ TEST(FixTimestep, plain) epsilon); } - // check t_target for thermostats + // check t_target for thermostats. styles tagged "no_t_target" + // compute their target temperature internally (e.g. a hugoniostat), + // so it cannot be compared to the input variable. int dim = -1; auto *ptr = (double *)ifix->extract("t_target", dim); - if ((ptr != nullptr) && (dim == 0)) { + if ((ptr != nullptr) && (dim == 0) && !test_config.has_tag("no_t_target")) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { double t_ref = atof(lmp->input->variable->retrieve("t_target")); @@ -677,11 +686,13 @@ TEST(FixTimestep, omp) epsilon); } - // check t_target for thermostats + // check t_target for thermostats. styles tagged "no_t_target" + // compute their target temperature internally (e.g. a hugoniostat), + // so it cannot be compared to the input variable. int dim = -1; auto *ptr = (double *)ifix->extract("t_target", dim); - if ((ptr != nullptr) && (dim == 0)) { + if ((ptr != nullptr) && (dim == 0) && !test_config.has_tag("no_t_target")) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { double t_ref = atof(lmp->input->variable->retrieve("t_target")); @@ -1002,7 +1013,7 @@ static void run_kokkos_test(LAMMPS::argv &args) int dim = -1; double *ptr = (double *)ifix->extract("t_target", dim); - if ((ptr != nullptr) && (dim == 0)) { + if ((ptr != nullptr) && (dim == 0) && !test_config.has_tag("no_t_target")) { int ivar = lmp->input->variable->find("t_target"); if (ivar >= 0) { double t_ref = atof(lmp->input->variable->retrieve("t_target")); From 7973a83bea256607c95620cfc7e40e9c54a6bf85 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:33:58 -0400 Subject: [PATCH 06/12] add fix-timestep tests for 19 previously untested fix styles langevin (plus tally variant), ffl, qtb, baoab, viscous/nonlinear, dt/reset, thermal/conductivity, ehex, msst, nphug, nvt/uef, electron/stopping/fit, ti/spring, propel/self, brownian, wall/harmonic/outside, wall/reflect/stochastic, and wall/flow. Stochastic fixes use fixed seeds and the new no_restart tag (their RNG state is not preserved across restarts); most also skip the r-RESPA leg where the different force evaluation pattern changes the drawn random stream. msst and nphug are tagged no_restart pending a closer look at the completeness of their restart data. nvt/uef runs on a triclinic box via change_box. brownian and viscous/nonlinear run on the sphere test system of the existing brownian/sphere test. --- .../tests/fix-timestep-baoab.yaml | 77 ++++++++++++ .../tests/fix-timestep-brownian_point.yaml | 115 +++++++++++++++++ .../tests/fix-timestep-dt_reset.yaml | 78 ++++++++++++ .../force-styles/tests/fix-timestep-ehex.yaml | 79 ++++++++++++ .../fix-timestep-electron_stopping_fit.yaml | 78 ++++++++++++ .../force-styles/tests/fix-timestep-ffl.yaml | 77 ++++++++++++ .../tests/fix-timestep-langevin.yaml | 78 ++++++++++++ .../tests/fix-timestep-langevin_tally.yaml | 78 ++++++++++++ .../force-styles/tests/fix-timestep-msst.yaml | 79 ++++++++++++ .../tests/fix-timestep-nphug.yaml | 79 ++++++++++++ .../tests/fix-timestep-nvt_uef.yaml | 80 ++++++++++++ .../tests/fix-timestep-propel_self.yaml | 77 ++++++++++++ .../force-styles/tests/fix-timestep-qtb.yaml | 77 ++++++++++++ .../fix-timestep-thermal_conductivity.yaml | 78 ++++++++++++ .../tests/fix-timestep-ti_spring.yaml | 80 ++++++++++++ .../tests/fix-timestep-viscous_nonlinear.yaml | 117 ++++++++++++++++++ .../tests/fix-timestep-wall_flow.yaml | 77 ++++++++++++ .../fix-timestep-wall_harmonic_outside.yaml | 84 +++++++++++++ .../fix-timestep-wall_reflect_stochastic.yaml | 78 ++++++++++++ 19 files changed, 1566 insertions(+) create mode 100644 unittest/force-styles/tests/fix-timestep-baoab.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-brownian_point.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-dt_reset.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-ehex.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-electron_stopping_fit.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-ffl.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-langevin.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-langevin_tally.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-msst.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-nphug.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-nvt_uef.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-propel_self.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-qtb.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-thermal_conductivity.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-ti_spring.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-viscous_nonlinear.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-wall_flow.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-wall_harmonic_outside.yaml create mode 100644 unittest/force-styles/tests/fix-timestep-wall_reflect_stochastic.yaml diff --git a/unittest/force-styles/tests/fix-timestep-baoab.yaml b/unittest/force-styles/tests/fix-timestep-baoab.yaml new file mode 100644 index 00000000000..39a725a001d --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-baoab.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_respa no_restart +date_generated: Fri Jul 10 18:23:09 2026 +epsilon: 5e-14 +skip_tests: +prerequisites: | + atom full + fix baoab +pre_commands: "" +post_commands: | + fix test all baoab 50.0 ${t_target} 100.0 82573 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +global_scalar: 3.664877636075576 +run_pos: |2 + 1 -2.7067507143691355e-01 2.4910580768574300e+00 -1.6631050376577533e-01 + 2 3.1152799841835715e-01 2.9613675727312270e+00 -8.5346547950480645e-01 + 3 -7.0413876628554428e-01 1.2304969508698880e+00 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b/unittest/force-styles/tests/fix-timestep-langevin_tally.yaml @@ -0,0 +1,78 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_respa no_restart +date_generated: Fri Jul 10 18:22:58 2026 +epsilon: 5e-14 +skip_tests: kokkos_gpu kokkos_omp kokkos_serial omp +prerequisites: | + atom full + fix langevin +pre_commands: "" +post_commands: | + fix move all nve + fix test solute langevin 50.0 ${t_target} 100.0 82573 tally yes +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +global_scalar: 2.125650795592458 +run_pos: |2 + 1 -2.7015612962851998e-01 2.4906558108143435e+00 -1.6756375121559752e-01 + 2 3.1144031831833535e-01 2.9612146745072190e+00 -8.5519839453686464e-01 + 3 -7.0393531548535559e-01 1.2310841120431524e+00 -6.2832858565597072e-01 + 4 -1.5810676291364378e+00 1.4837499548079180e+00 -1.2542942351937774e+00 + 5 -9.0692027477353609e-01 9.2605295238083807e-01 4.0057571527674474e-01 + 6 2.4791347642394637e-01 2.8275338817235252e-01 -1.2319915939848458e+00 + 7 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a/unittest/force-styles/tests/fix-timestep-msst.yaml b/unittest/force-styles/tests/fix-timestep-msst.yaml new file mode 100644 index 00000000000..260883b98e6 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-msst.yaml @@ -0,0 +1,79 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_respa no_restart +date_generated: Fri Jul 10 18:23:00 2026 +epsilon: 5e-14 +skip_tests: +prerequisites: | + atom full + fix msst +pre_commands: "" +post_commands: | + fix test all msst z 28.0 q 200.0 mu 300.0 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +global_scalar: 0.9021716828670265 +global_vector: |- + 4 1.4423128730601151e+01 -1.5408174785152241e+05 3.1357914994556424e-04 -2.7999787574386097e+01 +run_pos: |2 + 1 -2.7049271084377313e-01 2.4911611498561026e+00 -1.6697073114210514e-01 + 2 3.0997338931097573e-01 2.9611286334698139e+00 -8.5473518041061869e-01 + 3 -7.0393897628101954e-01 1.2305501285626637e+00 -6.2775518643096451e-01 + 4 -1.5817901051093779e+00 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b/unittest/force-styles/tests/fix-timestep-qtb.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_respa no_restart +date_generated: Fri Jul 10 18:19:45 2026 +epsilon: 5e-14 +skip_tests: +prerequisites: | + atom full + fix qtb +pre_commands: "" +post_commands: | + fix move all nve + fix test all qtb temp ${t_target} damp 200 seed 82573 f_max 0.3 N_f 100 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +run_pos: |2 + 1 -2.7434692142895772e-01 2.4957197707203651e+00 -1.6629111091394189e-01 + 2 3.0415739740034442e-01 2.9639957225240541e+00 -8.5551004769563521e-01 + 3 -7.0127044664328830e-01 1.2280905723561379e+00 -6.2813224785993049e-01 + 4 -1.5789708315173800e+00 1.4824077121944299e+00 -1.2557084073677351e+00 + 5 -9.1022391203209285e-01 9.2373908316537290e-01 4.0001965677717294e-01 + 6 2.4690617725069211e-01 2.8530313937077023e-01 -1.2310221526840299e+00 + 7 3.4042943107884577e-01 -2.3732356476701268e-02 -2.5295933272530693e+00 + 8 1.1772438012717312e+00 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b/unittest/force-styles/tests/fix-timestep-thermal_conductivity.yaml new file mode 100644 index 00000000000..79dfa49a397 --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-thermal_conductivity.yaml @@ -0,0 +1,78 @@ +--- +lammps_version: 4 Jul 2026 +tags: +date_generated: Fri Jul 10 18:10:46 2026 +epsilon: 5e-14 +skip_tests: +prerequisites: | + atom full + fix thermal/conductivity +pre_commands: "" +post_commands: | + fix move all nve + fix test all thermal/conductivity 5 z 4 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +global_scalar: 0.14895121657021068 +run_pos: |2 + 1 -2.7045559775372363e-01 2.4912159905644149e+00 -1.6695851789299496e-01 + 2 3.1004029573867425e-01 2.9612354631090776e+00 -8.5466363036906723e-01 + 3 -7.0398551400494780e-01 1.2305509955853999e+00 -6.2777526943691797e-01 + 4 -1.5818159336498145e+00 1.4837407818930388e+00 -1.2538710836059739e+00 + 5 -9.0719763672657305e-01 9.2652103885782533e-01 3.9954210488553182e-01 + 6 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-1.2896269981100378e-02 9.7527665265956451e-03 3.7296535360836762e-02 + 18 -8.0065795562956103e-04 -8.6270473963802124e-04 -1.4483040662692239e-03 + 19 1.2452390821512348e-03 -2.5061097135903924e-03 7.2998631029991060e-03 + 20 3.5930057870507443e-03 3.6938851567332597e-03 3.2322732161078646e-03 + 21 -1.4689219756961610e-03 -2.7352107824530291e-04 7.0581625180892197e-04 + 22 -7.0694199165145105e-03 -4.2577148692717545e-03 2.8079117911323598e-04 + 23 6.0446963236685230e-03 -1.4000131545098772e-03 2.5819754799379716e-03 + 24 3.1926367902287880e-04 -9.9445664749276221e-04 1.4999996959365317e-04 + 25 1.3789754514814532e-04 -4.4335894884532673e-03 -8.1808136725080173e-04 + 26 2.0485904035217588e-03 2.7813358633835962e-03 4.3245727149206761e-03 + 27 4.5604120293369840e-04 -1.0305523026921111e-03 2.1188058381358413e-04 + 28 -6.2544520861855151e-03 1.4127711176146879e-03 -1.8429821884794260e-03 + 29 6.4110631534402174e-04 3.1273432719593824e-03 3.7253671105656736e-03 +... From ca6975377111197d2b17d3ddf427bdc612c71795 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:58:19 -0400 Subject: [PATCH 07/12] add r-RESPA support to fix propel/self The fix implemented only post_force(), so under r-RESPA it was never invoked and the propulsion force silently vanished. Add the standard post_force_respa()/init()/setup() pattern applying the force at the outermost level (or the level selected with fix_modify respa). --- src/BROWNIAN/fix_propel_self.cpp | 26 ++++++++++++++++++++++++-- src/BROWNIAN/fix_propel_self.h | 2 ++ 2 files changed, 26 insertions(+), 2 deletions(-) diff --git a/src/BROWNIAN/fix_propel_self.cpp b/src/BROWNIAN/fix_propel_self.cpp index 9ce0f993860..09179a99989 100644 --- a/src/BROWNIAN/fix_propel_self.cpp +++ b/src/BROWNIAN/fix_propel_self.cpp @@ -26,6 +26,8 @@ #include "domain.h" #include "error.h" #include "math_extra.h" +#include "respa.h" +#include "update.h" #include #include @@ -40,7 +42,8 @@ static constexpr double SMALL = 1.0e-14; /* ---------------------------------------------------------------------- */ -FixPropelSelf::FixPropelSelf(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), avec(nullptr) +FixPropelSelf::FixPropelSelf(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), ilevel_respa(0), avec(nullptr) { virial_global_flag = virial_peratom_flag = 1; @@ -100,6 +103,12 @@ int FixPropelSelf::setmask() void FixPropelSelf::init() { + if (utils::strmatch(update->integrate_style, "^respa")) { + int max_respa = (dynamic_cast(update->integrate))->nlevels - 1; + ilevel_respa = max_respa; + if (respa_level >= 0) ilevel_respa = MIN(respa_level, max_respa); + } + if (mode == DIPOLE && !atom->mu_flag) error->all(FLERR, Error::NOLASTLINE, "Fix propel/self with option dipole requires atom attribute mu"); @@ -129,7 +138,20 @@ void FixPropelSelf::init() void FixPropelSelf::setup(int vflag) { - post_force(vflag); + if (utils::strmatch(update->integrate_style, "^verlet")) + post_force(vflag); + else { + (dynamic_cast(update->integrate))->copy_flevel_f(ilevel_respa); + post_force_respa(vflag, ilevel_respa, 0); + (dynamic_cast(update->integrate))->copy_f_flevel(ilevel_respa); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixPropelSelf::post_force_respa(int vflag, int ilevel, int /*iloop*/) +{ + if (ilevel == ilevel_respa) post_force(vflag); } /* ---------------------------------------------------------------------- */ diff --git a/src/BROWNIAN/fix_propel_self.h b/src/BROWNIAN/fix_propel_self.h index 3acaed31d29..d79a142b3ef 100644 --- a/src/BROWNIAN/fix_propel_self.h +++ b/src/BROWNIAN/fix_propel_self.h @@ -29,6 +29,7 @@ class FixPropelSelf : public Fix { void init() override; void post_force(int) override; + void post_force_respa(int, int, int) override; void setup(int) override; int setmask() override; @@ -36,6 +37,7 @@ class FixPropelSelf : public Fix { double magnitude; double sx, sy, sz; int mode; + int ilevel_respa; void post_force_dipole(int); void post_force_velocity(int); From aa34ef497e4631b63c1e70c3c3a15ba42f4dc5b9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:58:20 -0400 Subject: [PATCH 08/12] always add the generated tag when force-style reference data is written The tag marks reference data that has not been reviewed and validated yet and is removed manually after validation. Previously it was only added when a test file had no tags at all, so regenerating a file with functional tags (like no_respa) did not mark it as unreviewed. --- unittest/force-styles/test_config.h | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h index c4a9e3ee507..0fa10a92f2f 100644 --- a/unittest/force-styles/test_config.h +++ b/unittest/force-styles/test_config.h @@ -125,13 +125,14 @@ class TestConfig { [[nodiscard]] std::string tags_line() const { - if (tags.size() > 0) { - std::string line = tags[0]; - for (std::size_t i = 1; i < tags.size(); i++) - line += " " + tags[i]; - return line; - } - return "generated"; + // the "generated" tag is ALWAYS added when reference data is + // (re-)generated: it marks data that has not been reviewed and + // validated yet and is removed manually as the last step after + // validation. all other tags are passed through. + std::string line; + for (const auto &tag : tags) + if (tag != "generated") line += tag + " "; + return line + "generated"; } // check whether a given keyword is present in the "tags:" list. used by the From 187a43088abcac6bebc7553484436f4948a890c5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 18:58:20 -0400 Subject: [PATCH 09/12] add fix-timestep test for fix tmd The TMD target geometry is the fourmol data file with all positions randomly displaced by up to 0.4 Angstrom. The fix computes its distance-to-target schedule at fix creation time and stores no restart data, so the restarted-run comparison is skipped via the no_restart tag. Also regenerate the propel/self reference: with its new r-RESPA support the fix now runs under respa, but its velocity-proportional force legitimately diverges from the verlet reference trajectory, so the test keeps the no_respa tag. --- .../tests/fix-timestep-propel_self.yaml | 2 +- .../force-styles/tests/fix-timestep-tmd.yaml | 77 +++++++++++++++++++ .../force-styles/tests/tmd_target.fourmol | 30 ++++++++ 3 files changed, 108 insertions(+), 1 deletion(-) create mode 100644 unittest/force-styles/tests/fix-timestep-tmd.yaml create mode 100644 unittest/force-styles/tests/tmd_target.fourmol diff --git a/unittest/force-styles/tests/fix-timestep-propel_self.yaml b/unittest/force-styles/tests/fix-timestep-propel_self.yaml index 28b45c9b1a6..656b69f2b62 100644 --- a/unittest/force-styles/tests/fix-timestep-propel_self.yaml +++ b/unittest/force-styles/tests/fix-timestep-propel_self.yaml @@ -1,7 +1,7 @@ --- lammps_version: 4 Jul 2026 tags: no_respa -date_generated: Fri Jul 10 18:20:03 2026 +date_generated: Fri Jul 10 18:54:44 2026 epsilon: 5e-14 skip_tests: prerequisites: | diff --git a/unittest/force-styles/tests/fix-timestep-tmd.yaml b/unittest/force-styles/tests/fix-timestep-tmd.yaml new file mode 100644 index 00000000000..f924e0925bc --- /dev/null +++ b/unittest/force-styles/tests/fix-timestep-tmd.yaml @@ -0,0 +1,77 @@ +--- +lammps_version: 4 Jul 2026 +tags: no_restart +date_generated: Fri Jul 10 18:57:37 2026 +epsilon: 5e-14 +skip_tests: +prerequisites: | + atom full + fix tmd +pre_commands: "" +post_commands: | + fix move all nve + fix test all tmd 0.5 ${input_dir}/tmd_target.fourmol 0 +input_file: in.fourmol +input_coeffs: coeffs.fourmol +natoms: 29 +run_pos: |2 + 1 -2.2494265937943830e-01 2.3530615807935016e+00 -3.0490741910555241e-01 + 2 4.7097741577856733e-01 2.8243135602184850e+00 -8.5849050870993882e-01 + 3 -6.0476002029502374e-01 1.1655682157836911e+00 -5.4537931527326922e-01 + 4 -1.6827402541100607e+00 1.3278985575470716e+00 -1.3445768581175790e+00 + 5 -9.2187019975548923e-01 7.5997933722970812e-01 2.9494748541216431e-01 + 6 3.6792140672881329e-01 2.5015284867929222e-01 -1.2783857400521428e+00 + 7 4.3306033935348404e-01 8.4056088325106956e-02 -2.4855193071639117e+00 + 8 1.2631509248050279e+00 -4.4956550894675074e-01 -6.4724649102895959e-01 + 9 1.3396527004938636e+00 -3.4064600216493546e-01 2.7213470187643984e-01 + 10 2.1690231483886548e+00 -1.4541842455083840e+00 -9.9985180909790305e-01 + 11 1.6713047256420153e+00 -2.1343567785089639e+00 -1.9421235796026792e+00 + 12 2.9138561247573525e+00 -4.2024521697690742e-01 -1.6011906209174713e+00 + 13 3.9861455685711462e+00 -8.3241815986021916e-01 -1.7159106175245964e+00 + 14 2.5365494586025981e+00 -3.5135800976141590e-01 -2.7293898520258226e+00 + 15 2.8114377982051164e+00 6.8121455778853279e-01 -1.1447207204786451e+00 + 16 2.7367583619851268e+00 -2.4853527085176021e+00 -4.8904023669350975e-02 + 17 2.1893491607440021e+00 -2.0595056753138850e+00 1.1477773800444468e+00 + 18 2.0568634929391560e+00 3.1098390679674099e+00 -3.4561234495125528e+00 + 19 1.3818009408275711e+00 2.5171196173195804e+00 -4.2446231944867625e+00 + 20 2.8239581525164890e+00 3.5314143610489546e+00 -3.8755345748354526e+00 + 21 4.8708393773058525e+00 -4.1162095703514314e+00 -3.7177962952915542e+00 + 22 4.4928410099352085e+00 -4.1362952523102088e+00 -4.3578617293357347e+00 + 23 5.6621171762250331e+00 -3.4473651970127106e+00 -3.9865920470759564e+00 + 24 2.1678326158508558e+00 3.1521895039258943e+00 3.1254060429224513e+00 + 25 1.4561674380620777e+00 3.1002432267749298e+00 2.4221989989777684e+00 + 26 2.7407643664515828e+00 3.8579002991697497e+00 3.3707498188690970e+00 + 27 -2.0228558252426763e+00 -4.3004234323158430e+00 2.0310419106697375e+00 + 28 -2.7444997836403831e+00 -3.9176909556458410e+00 1.6898658985769721e+00 + 29 -1.3764831309882617e+00 -3.4989096013443928e+00 2.2101282005136631e+00 +run_vel: |2 + 1 3.8954439628031641e-02 -4.3088267924830760e-02 -6.7928069779167197e-02 + 2 9.7855928846662624e-02 -7.4017359448049810e-02 -5.4021816342413624e-03 + 3 3.9025460521151849e-02 -7.1888616603499642e-02 3.2487882362750575e-02 + 4 -5.2320880692726682e-02 -9.5081557109674253e-02 -4.7599183070814059e-02 + 5 -1.7690594157858282e-02 -1.0339899627024399e-01 -5.6713022549859327e-02 + 6 2.0083051585613923e-02 4.0987643420736866e-02 7.1291035543280465e-02 + 7 5.4790537993460495e-02 4.3737578376365480e-02 -7.4757063272942056e-02 + 8 6.5319768383127058e-02 1.2143756051029658e-02 2.9733464470866385e-02 + 9 -2.1644001871824903e-02 -4.5436036577725603e-02 1.5379613089152802e-02 + 10 8.9802961338293810e-02 -2.4470347572867961e-02 -2.4082664636793136e-02 + 11 -6.7445918878629510e-02 -8.0110665960623273e-02 -2.7637050941175009e-02 + 12 -4.8069605666780965e-02 4.0336377977233821e-02 7.0908216797345913e-03 + 13 -3.4919847354963285e-02 4.1449738464805062e-02 -4.2123261502915989e-02 + 14 -3.6886802382200087e-02 3.2310103513989163e-02 -3.7964266627184079e-02 + 15 -9.0748204938481791e-02 6.3175645147281509e-02 5.5775464857314709e-02 + 16 5.2276512301604960e-02 -5.2952344661107507e-02 -5.5109077596611399e-02 + 17 -2.6389317265042071e-02 2.6086533219723908e-02 6.1385399641912461e-03 + 18 -4.8357867036822114e-02 5.0672159608431112e-02 3.2397844918356275e-02 + 19 -7.9739741288058011e-02 -5.8816319091024964e-02 8.8782377148088169e-03 + 20 3.4909388142876266e-02 -8.5764769732328522e-02 3.4023879555066229e-02 + 21 -6.7563530267347998e-03 -2.1363310016127627e-02 -3.4233377757008271e-02 + 22 1.8621744028225785e-02 3.3188731387677688e-02 -2.2830506361130820e-02 + 23 -4.3887657102887112e-02 7.2154785401037078e-02 -5.7481318485633495e-02 + 24 5.5669674276056395e-02 -3.1849052298955861e-03 -1.6135936690828825e-02 + 25 8.6487938264350958e-02 -9.5753596270325037e-02 -5.2705742860854284e-02 + 26 9.5437321474067346e-02 -7.6935055008310230e-02 8.8583815835838395e-02 + 27 -3.0935337153231903e-02 2.9889720087285288e-02 -4.2830508420651843e-02 + 28 -1.8018087508771572e-02 6.5238337495883827e-02 5.2294463882208701e-02 + 29 -3.6740449538649252e-02 5.5772253731051442e-02 -3.2883328818598713e-02 +... diff --git a/unittest/force-styles/tests/tmd_target.fourmol b/unittest/force-styles/tests/tmd_target.fourmol new file mode 100644 index 00000000000..1a081d27819 --- /dev/null +++ b/unittest/force-styles/tests/tmd_target.fourmol @@ -0,0 +1,30 @@ +# TMD target coordinates for data.fourmol: positions displaced by up to 0.4 Angstrom +1 -0.37323585 2.83789518 0.16281985 +2 -0.06890369 3.26575894 -0.85269965 +3 -0.94630948 1.34182703 -0.83991237 +4 -1.32241444 1.85256047 -1.02643953 +5 -0.85692446 1.32407251 0.65747460 +6 -0.00351149 0.35221230 -0.91312991 +7 0.13461188 -0.28730869 -2.76660549 +8 0.97507567 -0.59138943 -0.65442979 +9 1.47136319 -0.04701521 0.31100630 +10 1.72731809 -1.43614102 -0.92703964 +11 2.07062704 -1.64764736 -1.74973800 +12 3.22250595 -0.64912923 -1.67540269 +13 4.19513683 -1.03521842 -1.45830426 +14 2.76456187 -0.56146310 -2.49432432 +15 3.34395347 0.26160887 -1.45413703 +16 2.50241153 -2.22206128 0.11133142 +17 2.29554338 -2.17500404 1.24763643 +18 2.31909412 2.79527392 -3.66208489 +19 1.90654441 2.89470387 -4.20977441 +20 2.65146186 4.06258920 -4.07689294 +21 5.00486038 -3.97525974 -3.36803005 +22 3.97916369 -4.39562591 -4.82584970 +23 5.91837454 -3.89573578 -3.62161967 +24 1.83734219 3.14321805 3.22557152 +25 0.94831691 3.66818326 2.71210984 +26 2.21641496 4.38799806 2.86480141 +27 -1.81010957 -4.48678787 2.29688959 +28 -2.77664939 -4.24634516 1.31933780 +29 -1.16575712 -3.83127700 2.41773023 From 599edb2ca0d225461f148c07fc99c7dabf055636 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 19:20:42 -0400 Subject: [PATCH 10/12] adjust epsilon to pass automated tests on Windows and macOS --- unittest/force-styles/tests/fix-timestep-baoab.yaml | 2 +- unittest/force-styles/tests/fix-timestep-dt_reset.yaml | 2 +- unittest/force-styles/tests/fix-timestep-msst.yaml | 2 +- unittest/force-styles/tests/fix-timestep-nvt_uef.yaml | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/unittest/force-styles/tests/fix-timestep-baoab.yaml b/unittest/force-styles/tests/fix-timestep-baoab.yaml index 39a725a001d..9c5214ac07d 100644 --- a/unittest/force-styles/tests/fix-timestep-baoab.yaml +++ b/unittest/force-styles/tests/fix-timestep-baoab.yaml @@ -2,7 +2,7 @@ lammps_version: 4 Jul 2026 tags: no_respa no_restart date_generated: Fri Jul 10 18:23:09 2026 -epsilon: 5e-14 +epsilon: 1e-13 skip_tests: prerequisites: | atom full diff --git a/unittest/force-styles/tests/fix-timestep-dt_reset.yaml b/unittest/force-styles/tests/fix-timestep-dt_reset.yaml index ee4c71d494b..1fdda45428d 100644 --- a/unittest/force-styles/tests/fix-timestep-dt_reset.yaml +++ b/unittest/force-styles/tests/fix-timestep-dt_reset.yaml @@ -2,7 +2,7 @@ lammps_version: 4 Jul 2026 tags: date_generated: Fri Jul 10 18:10:45 2026 -epsilon: 5e-14 +epsilon: 7.5e-14 skip_tests: prerequisites: | atom full diff --git a/unittest/force-styles/tests/fix-timestep-msst.yaml b/unittest/force-styles/tests/fix-timestep-msst.yaml index 260883b98e6..4b36677f337 100644 --- a/unittest/force-styles/tests/fix-timestep-msst.yaml +++ b/unittest/force-styles/tests/fix-timestep-msst.yaml @@ -2,7 +2,7 @@ lammps_version: 4 Jul 2026 tags: no_respa no_restart date_generated: Fri Jul 10 18:23:00 2026 -epsilon: 5e-14 +epsilon: 1.0e-13 skip_tests: prerequisites: | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nvt_uef.yaml b/unittest/force-styles/tests/fix-timestep-nvt_uef.yaml index 32717e0e065..5fc24231529 100644 --- a/unittest/force-styles/tests/fix-timestep-nvt_uef.yaml +++ b/unittest/force-styles/tests/fix-timestep-nvt_uef.yaml @@ -2,7 +2,7 @@ lammps_version: 4 Jul 2026 tags: no_respa no_restart date_generated: Fri Jul 10 18:25:40 2026 -epsilon: 2.5e-13 +epsilon: 5.0e-12 skip_tests: prerequisites: | atom full From 262ebb26bd5d6a516abbefc3abd081216f12173d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 19:27:11 -0400 Subject: [PATCH 11/12] document the no_restart and no_t_target test tags Also clarify that the generated tag is now always added when reference data is written and must be removed manually after validation. --- doc/src/Developer_unittest.rst | 17 +++++++++++++++-- 1 file changed, 15 insertions(+), 2 deletions(-) diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index 00235105bdf..a8e10b5b220 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -777,6 +777,17 @@ are: for this style. The fix rejects a timestep reset (its ``Fix::reset_dt()`` raises an error, e.g. :doc:`fix move `), which would otherwise abort the test. + * - no_restart + - The ``fix_timestep`` tester skips the restarted-run comparisons + for this style. Part of the internal state of the fix (typically + the pRNG state of a stochastic fix like :doc:`fix langevin + `) is not stored in restart files, so a restarted + run cannot reproduce the reference trajectory. + * - no_t_target + - The ``fix_timestep`` tester does not compare the extracted + ``t_target`` property against the input variable for this style, + because the fix computes its target temperature internally (e.g. + the :doc:`fix nphug ` hugoniostat). * - ellipsoid - The test includes ellipsoids and thus requires :doc:`fix nve/asphere `. @@ -795,8 +806,10 @@ are: platforms, e.g. ARM64; Until a proper correction is found, tests can be skipped with ``ctest -LE unstable``. * - generated - - Indicates that a test input was regenerated. *Remove* after - confirming the correctness of the updated YAML file. + - Automatically added whenever reference data is generated or + regenerated; it marks data that has not been reviewed and + validated yet. *Remove* after confirming the correctness of the + updated YAML file. Additional tests will check whether all listed extract keywords are supported and have the correct dimensionality and the final set of tests From e436c00565dbdf3d3caefd6fdd71b256a6f96597 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 10 Jul 2026 19:41:49 -0400 Subject: [PATCH 12/12] a few more epsilon tweaks are needed --- unittest/force-styles/tests/fix-timestep-msst.yaml | 2 +- unittest/force-styles/tests/fix-timestep-nvt_uef.yaml | 2 +- unittest/force-styles/tests/fix-timestep-qtb.yaml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/unittest/force-styles/tests/fix-timestep-msst.yaml b/unittest/force-styles/tests/fix-timestep-msst.yaml index 4b36677f337..a4201a454bb 100644 --- a/unittest/force-styles/tests/fix-timestep-msst.yaml +++ b/unittest/force-styles/tests/fix-timestep-msst.yaml @@ -2,7 +2,7 @@ lammps_version: 4 Jul 2026 tags: no_respa no_restart date_generated: Fri Jul 10 18:23:00 2026 -epsilon: 1.0e-13 +epsilon: 2.0e-13 skip_tests: prerequisites: | atom full diff --git a/unittest/force-styles/tests/fix-timestep-nvt_uef.yaml b/unittest/force-styles/tests/fix-timestep-nvt_uef.yaml index 5fc24231529..e847d037414 100644 --- a/unittest/force-styles/tests/fix-timestep-nvt_uef.yaml +++ b/unittest/force-styles/tests/fix-timestep-nvt_uef.yaml @@ -2,7 +2,7 @@ lammps_version: 4 Jul 2026 tags: no_respa no_restart date_generated: Fri Jul 10 18:25:40 2026 -epsilon: 5.0e-12 +epsilon: 7.5e-12 skip_tests: prerequisites: | atom full diff --git a/unittest/force-styles/tests/fix-timestep-qtb.yaml b/unittest/force-styles/tests/fix-timestep-qtb.yaml index 902ee07aa31..9c37c4b211a 100644 --- a/unittest/force-styles/tests/fix-timestep-qtb.yaml +++ b/unittest/force-styles/tests/fix-timestep-qtb.yaml @@ -2,7 +2,7 @@ lammps_version: 4 Jul 2026 tags: no_respa no_restart date_generated: Fri Jul 10 18:19:45 2026 -epsilon: 5e-14 +epsilon: 1.0e-13 skip_tests: prerequisites: | atom full