From 4be33df8fb046b202292cb33a656642d2687751d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 27 Aug 2021 12:25:51 -0400 Subject: [PATCH] relax force test epsilon values a little for cross-platform tests --- unittest/force-styles/tests/atomic-pair-meam.yaml | 2 +- unittest/force-styles/tests/atomic-pair-meam_spline.yaml | 2 +- unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml | 2 +- unittest/force-styles/tests/bond-class2.yaml | 2 +- unittest/force-styles/tests/dihedral-multi_harmonic.yaml | 2 +- unittest/force-styles/tests/dihedral-quadratic.yaml | 2 +- unittest/force-styles/tests/dihedral-spherical.yaml | 2 +- unittest/force-styles/tests/dihedral-table_cut_linear.yaml | 2 +- unittest/force-styles/tests/dihedral-table_cut_spline.yaml | 2 +- unittest/force-styles/tests/dihedral-table_linear.yaml | 2 +- unittest/force-styles/tests/dihedral-table_spline.yaml | 2 +- unittest/force-styles/tests/fix-timestep-addtorque_const.yaml | 2 +- unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml | 2 +- unittest/force-styles/tests/fix-timestep-nph_sphere.yaml | 2 +- unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml | 2 +- unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml | 2 +- unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml | 2 +- unittest/force-styles/tests/fix-timestep-oneway.yaml | 2 +- unittest/force-styles/tests/fix-timestep-rattle_bond.yaml | 2 +- unittest/force-styles/tests/fix-timestep-shake_bond.yaml | 2 +- .../force-styles/tests/fix-timestep-wall_harmonic_const.yaml | 2 +- unittest/force-styles/tests/improper-harmonic.yaml | 2 +- unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml | 2 +- unittest/force-styles/tests/manybody-pair-bop.yaml | 2 +- unittest/force-styles/tests/manybody-pair-bop_save.yaml | 2 +- unittest/force-styles/tests/manybody-pair-edip_multi.yaml | 2 +- unittest/force-styles/tests/manybody-pair-mliap_so3.yaml | 2 +- unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml | 2 +- .../force-styles/tests/manybody-pair-polymorphic_tersoff.yaml | 2 +- unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml | 2 +- unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml | 2 +- unittest/force-styles/tests/mol-pair-buck_mdf.yaml | 2 +- unittest/force-styles/tests/mol-pair-cosine_squared.yaml | 2 +- unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml | 2 +- unittest/force-styles/tests/mol-pair-coul_diel.yaml | 2 +- unittest/force-styles/tests/mol-pair-coul_shield.yaml | 2 +- unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml | 2 +- unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml | 2 +- .../tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml | 2 +- .../force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml | 2 +- .../force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml | 2 +- unittest/force-styles/tests/mol-pair-tip4p_long.yaml | 2 +- 47 files changed, 47 insertions(+), 47 deletions(-) diff --git a/unittest/force-styles/tests/atomic-pair-meam.yaml b/unittest/force-styles/tests/atomic-pair-meam.yaml index 6f262c032a..08193987f8 100644 --- a/unittest/force-styles/tests/atomic-pair-meam.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:03 2021 -epsilon: 5e-13 +epsilon: 2.5e-12 prerequisites: ! | pair meam pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml index 7fd61ac2aa..9ee9ee13fb 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:03 2021 -epsilon: 1e-14 +epsilon: 5e-14 prerequisites: ! | pair meam/spline pre_commands: ! | diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml index 6a2c16a80d..b1335906c4 100644 --- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml +++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:04 2021 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | pair polymorphic pre_commands: ! | diff --git a/unittest/force-styles/tests/bond-class2.yaml b/unittest/force-styles/tests/bond-class2.yaml index 19647a56ed..a7c9d37cf3 100644 --- a/unittest/force-styles/tests/bond-class2.yaml +++ b/unittest/force-styles/tests/bond-class2.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:21 2021 -epsilon: 1e-13 +epsilon: 4e-13 prerequisites: ! | atom full bond class2 diff --git a/unittest/force-styles/tests/dihedral-multi_harmonic.yaml b/unittest/force-styles/tests/dihedral-multi_harmonic.yaml index 1694ed2e66..71c5c1927a 100644 --- a/unittest/force-styles/tests/dihedral-multi_harmonic.yaml +++ b/unittest/force-styles/tests/dihedral-multi_harmonic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:35 2021 -epsilon: 2.5e-13 +epsilon: 5e-13 prerequisites: ! | atom full dihedral multi/harmonic diff --git a/unittest/force-styles/tests/dihedral-quadratic.yaml b/unittest/force-styles/tests/dihedral-quadratic.yaml index ed230b7c23..b1c59e131f 100644 --- a/unittest/force-styles/tests/dihedral-quadratic.yaml +++ b/unittest/force-styles/tests/dihedral-quadratic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:35 2021 -epsilon: 2.5e-13 +epsilon: 1e-12 prerequisites: ! | atom full dihedral quadratic diff --git a/unittest/force-styles/tests/dihedral-spherical.yaml b/unittest/force-styles/tests/dihedral-spherical.yaml index 1811ce1069..3d0c0686da 100644 --- a/unittest/force-styles/tests/dihedral-spherical.yaml +++ b/unittest/force-styles/tests/dihedral-spherical.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jul 2021 date_generated: Sun Aug 22 10:57:54 2021 -epsilon: 2.5e-14 +epsilon: 5e-14 skip_tests: prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/dihedral-table_cut_linear.yaml b/unittest/force-styles/tests/dihedral-table_cut_linear.yaml index 7b4c429c96..fdfa9bfcb5 100644 --- a/unittest/force-styles/tests/dihedral-table_cut_linear.yaml +++ b/unittest/force-styles/tests/dihedral-table_cut_linear.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Mar 2021 date_generated: Tue Mar 23 08:05:02 202 -epsilon: 2e-14 +epsilon: 5e-14 prerequisites: ! | atom full dihedral table/cut diff --git a/unittest/force-styles/tests/dihedral-table_cut_spline.yaml b/unittest/force-styles/tests/dihedral-table_cut_spline.yaml index 40437ebbbb..2fabbed8f9 100644 --- a/unittest/force-styles/tests/dihedral-table_cut_spline.yaml +++ b/unittest/force-styles/tests/dihedral-table_cut_spline.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Mar 2021 date_generated: Tue Mar 23 08:06:45 202 -epsilon: 2e-14 +epsilon: 2.5e-13 prerequisites: ! | atom full dihedral table/cut diff --git a/unittest/force-styles/tests/dihedral-table_linear.yaml b/unittest/force-styles/tests/dihedral-table_linear.yaml index 7e2a7d55c1..608208e275 100644 --- a/unittest/force-styles/tests/dihedral-table_linear.yaml +++ b/unittest/force-styles/tests/dihedral-table_linear.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Mar 2021 date_generated: Mon Mar 22 21:19:05 202 -epsilon: 1e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full dihedral table diff --git a/unittest/force-styles/tests/dihedral-table_spline.yaml b/unittest/force-styles/tests/dihedral-table_spline.yaml index 90aab98fba..17c90b86d3 100644 --- a/unittest/force-styles/tests/dihedral-table_spline.yaml +++ b/unittest/force-styles/tests/dihedral-table_spline.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Mar 2021 date_generated: Mon Mar 22 21:19:05 202 -epsilon: 1e-14 +epsilon: 1e-13 prerequisites: ! | atom full dihedral table diff --git a/unittest/force-styles/tests/fix-timestep-addtorque_const.yaml b/unittest/force-styles/tests/fix-timestep-addtorque_const.yaml index 011aa3af02..a1e0c30d62 100644 --- a/unittest/force-styles/tests/fix-timestep-addtorque_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-addtorque_const.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jul 2021 date_generated: Sun Aug 22 14:22:56 2021 -epsilon: 1.5e-11 +epsilon: 2.5e-11 skip_tests: prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml b/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml index 89e6518c7b..9151c9f4aa 100644 --- a/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml +++ b/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:54 2021 -epsilon: 2e-14 +epsilon: 1e-13 prerequisites: ! | atom full fix momentum/chunk diff --git a/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml b/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml index 2b3a5efe74..5740f1c772 100644 --- a/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml +++ b/unittest/force-styles/tests/fix-timestep-nph_sphere.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jul 2021 date_generated: Sun Aug 22 14:13:03 2021 -epsilon: 5e-14 +epsilon: 2e-13 skip_tests: prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml index e93f5187d0..e920859bf2 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jul 2021 date_generated: Sun Aug 22 14:10:26 2021 -epsilon: 1e-13 +epsilon: 4e-13 skip_tests: prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml index 85335e2f0e..4af29dd4d2 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jul 2021 date_generated: Sun Aug 22 14:07:35 2021 -epsilon: 5e-14 +epsilon: 2e-13 skip_tests: prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml index 60d74f61de..a30917cbc6 100644 --- a/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml +++ b/unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Jul 2021 date_generated: Sun Aug 22 14:15:09 2021 -epsilon: 4e-13 +epsilon: 5e-13 skip_tests: prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/fix-timestep-oneway.yaml b/unittest/force-styles/tests/fix-timestep-oneway.yaml index 413902e1ff..654507882e 100644 --- a/unittest/force-styles/tests/fix-timestep-oneway.yaml +++ b/unittest/force-styles/tests/fix-timestep-oneway.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:55 2021 -epsilon: 4e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full fix oneway diff --git a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml index 2a4b6d9cb6..fcf9c20ab8 100644 --- a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml +++ b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:55 2021 -epsilon: 1e-10 +epsilon: 1.5e-10 prerequisites: ! | atom full fix rattle diff --git a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml index 41b3e8c1f9..3da01fa5b8 100644 --- a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml +++ b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:58 2021 -epsilon: 3.5e-11 +epsilon: 5e-11 prerequisites: ! | atom full fix shake diff --git a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml index 779d1b30c3..ebc6fd5bea 100644 --- a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml +++ b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:59 2021 -epsilon: 3e-14 +epsilon: 4e-14 prerequisites: ! | atom full fix wall/harmonic diff --git a/unittest/force-styles/tests/improper-harmonic.yaml b/unittest/force-styles/tests/improper-harmonic.yaml index bd5c1bb534..fb147a2e71 100644 --- a/unittest/force-styles/tests/improper-harmonic.yaml +++ b/unittest/force-styles/tests/improper-harmonic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Wed Feb 24 19:35:15 202 -epsilon: 1e-11 +epsilon: 2e-11 prerequisites: ! | atom full improper harmonic diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml index 66404f39b5..219addb5f0 100644 --- a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml +++ b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:34 2021 -epsilon: 3e-13 +epsilon: 4e-13 prerequisites: ! | atom full pair tip4p/long diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index bc5d198aaf..8260b16d21 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,7 +1,7 @@ --- lammps_version: 8 Apr 2021 date_generated: Wed May 5 11:50:15 2021 -epsilon: 2e-13 +epsilon: 5e-13 prerequisites: ! | pair bop pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 9c8ca13067..e5699cf8b8 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -1,7 +1,7 @@ --- lammps_version: 8 Apr 2021 date_generated: Wed May 5 11:50:24 2021 -epsilon: 2e-14 +epsilon: 9e-13 prerequisites: ! | pair bop pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml index d86aa02b3f..0f987836e1 100644 --- a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml +++ b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:15 2021 -epsilon: 7.5e-14 +epsilon: 1.5e-13 prerequisites: ! | pair edip/multi pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-mliap_so3.yaml b/unittest/force-styles/tests/manybody-pair-mliap_so3.yaml index cee70bc484..86fc0ac545 100644 --- a/unittest/force-styles/tests/manybody-pair-mliap_so3.yaml +++ b/unittest/force-styles/tests/manybody-pair-mliap_so3.yaml @@ -1,7 +1,7 @@ --- lammps_version: 27 May 2021 date_generated: Sun Jun 13 17:44:07 2021 -epsilon: 5e-13 +epsilon: 2.5e-11 skip_tests: prerequisites: ! | pair mliap diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml index 7d68718aae..cccc15256b 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:17 2021 -epsilon: 1e-14 +epsilon: 1.5e-13 prerequisites: ! | pair polymorphic pre_commands: ! | diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml index 735ed0eaf9..0b12fd084c 100644 --- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml +++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:17 2021 -epsilon: 1e-14 +epsilon: 1e-13 prerequisites: ! | pair polymorphic pre_commands: ! | diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml index 4667f63a75..1cc2cc5dec 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:40 2021 -epsilon: 5e-14 +epsilon: 5e-13 prerequisites: ! | atom full pair buck/coul/long/cs diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml index fed44214d8..25c4381ba5 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:41 2021 -epsilon: 5e-14 +epsilon: 5e-13 prerequisites: ! | atom full pair buck/coul/long/cs diff --git a/unittest/force-styles/tests/mol-pair-buck_mdf.yaml b/unittest/force-styles/tests/mol-pair-buck_mdf.yaml index 8f284c910c..7feefb9f51 100644 --- a/unittest/force-styles/tests/mol-pair-buck_mdf.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_mdf.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:41 2021 -epsilon: 5e-14 +epsilon: 1e-13 prerequisites: ! | atom full pair buck/mdf diff --git a/unittest/force-styles/tests/mol-pair-cosine_squared.yaml b/unittest/force-styles/tests/mol-pair-cosine_squared.yaml index ee6faf6235..f787f65e84 100644 --- a/unittest/force-styles/tests/mol-pair-cosine_squared.yaml +++ b/unittest/force-styles/tests/mol-pair-cosine_squared.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:42 2021 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair cosine/squared diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml index 20b467b728..27a1343e67 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:42 2021 -epsilon: 5e-14 +epsilon: 5e-13 prerequisites: ! | atom full pair hybrid/overlay diff --git a/unittest/force-styles/tests/mol-pair-coul_diel.yaml b/unittest/force-styles/tests/mol-pair-coul_diel.yaml index a417ee09bf..dfd541d659 100644 --- a/unittest/force-styles/tests/mol-pair-coul_diel.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_diel.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:42 2021 -epsilon: 1e-13 +epsilon: 2e-13 prerequisites: ! | atom full pair coul/diel diff --git a/unittest/force-styles/tests/mol-pair-coul_shield.yaml b/unittest/force-styles/tests/mol-pair-coul_shield.yaml index fa64e7d0cb..5b40743ea8 100644 --- a/unittest/force-styles/tests/mol-pair-coul_shield.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_shield.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:43 2021 -epsilon: 2.5e-13 +epsilon: 2.5e-12 prerequisites: ! | atom full pair coul/shield diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml index d08bbf4c86..ea587bff0b 100644 --- a/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:43 2021 -epsilon: 1e-13 +epsilon: 2e-13 prerequisites: ! | atom full pair coul/slater/cut diff --git a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml index c590c10dc7..68f23ae526 100644 --- a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml +++ b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml @@ -1,7 +1,7 @@ --- lammps_version: 8 Apr 2021 date_generated: Mon Apr 19 08:49:07 2021 -epsilon: 1.5e-13 +epsilon: 5e-13 prerequisites: ! | atom full pair lj/cut diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml index d9bd7786ba..f43a232db4 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:45 2021 -epsilon: 2.5e-13 +epsilon: 5e-13 prerequisites: ! | atom full pair lj/charmm/coul/charmm/implicit diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml index 0d956e0d3e..955d36491b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:45 2021 -epsilon: 5e-13 +epsilon: 2.5e-12 prerequisites: ! | atom full pair lj/charmm/coul/long/soft diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml index 75bf587fe9..c4bd4c2890 100644 --- a/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:47 2021 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/class2/soft diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml index 0dc745ca26..763470b674 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:48 2021 -epsilon: 1e-13 +epsilon: 2e-13 prerequisites: ! | atom full pair lj/cut/coul/long/cs diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml index acd3ea4ce0..db9f33fa87 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:48 2021 -epsilon: 5e-13 +epsilon: 2.5e-12 prerequisites: ! | atom full pair lj/cut/coul/long/soft diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml index a02cad3f1b..7e0505220e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:48 2021 -epsilon: 7e-14 +epsilon: 7.5e-14 skip_tests: gpu prerequisites: ! | atom full diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml index 77567c0a76..aaa232079c 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:49 2021 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/cut/soft diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml index 027c91970e..e126838215 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:50 2021 -epsilon: 1e-13 +epsilon: 2.5e-13 prerequisites: ! | atom full pair lj/cut/tip4p/long/soft diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml index d09ccd2a68..fc31ce334c 100644 --- a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:57 2021 -epsilon: 2.5e-13 +epsilon: 5e-13 prerequisites: ! | atom full pair tip4p/long