From 2a903f85de24ea699b32c1c40a4247782bd5d824 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 5 May 2021 12:02:32 -0400 Subject: [PATCH] update unit test reference data --- .../force-styles/tests/manybody-pair-bop.yaml | 2058 ++++++++--------- .../tests/manybody-pair-bop_save.yaml | 2058 ++++++++--------- 2 files changed, 2058 insertions(+), 2058 deletions(-) diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml index e4bc95c263..c99e0db162 100644 --- a/unittest/force-styles/tests/manybody-pair-bop.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop.yaml @@ -1,6 +1,6 @@ --- lammps_version: 8 Apr 2021 -date_generated: Mon May 3 23:56:14 2021 +date_generated: Wed May 5 11:50:15 2021 epsilon: 1e-12 prerequisites: ! | pair bop @@ -17,1038 +17,1038 @@ pair_coeff: ! | * * CdTeSe.bop.table Cd Cd Cd Cd Te Se Te Se extract: ! 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-1.9187559852475351e+00 + 510 -3.4577019435275704e+00 5.2617491012301310e+00 -2.8027640497218980e+00 + 511 9.0406901956571009e+00 -1.4351168204016298e+00 -3.3870294281189146e+00 + 512 5.8184132257284160e+00 5.7423395615018249e+00 6.1686687899853405e+00 ... diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml index 6b1a3edded..99f91822a4 100644 --- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml +++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml @@ -1,6 +1,6 @@ --- lammps_version: 8 Apr 2021 -date_generated: Tue May 4 00:01:50 2021 +date_generated: Wed May 5 11:50:24 2021 epsilon: 1e-12 prerequisites: ! | pair bop @@ -17,1038 +17,1038 @@ pair_coeff: ! | * * GaAs.bop.table Ga Ga Ga Ga As As As As extract: ! "" natoms: 512 -init_vdwl: -1148.295160007548 +init_vdwl: -1148.2951596617143 init_coul: 0 init_stress: ! |2- - 4.0698290142183345e+02 4.2087480179335358e+02 4.3192262277710540e+02 -1.5085664198422310e+02 2.6551349505183657e+02 9.3120481877029619e+01 + 4.0698184908336231e+02 4.2088251516850886e+02 4.3193060562915508e+02 -1.5085520991901365e+02 2.6551222619808277e+02 9.3130387974832473e+01 init_forces: ! |2 - 1 2.2732913539960070e-01 6.9510999655461547e-01 -4.7593607749735611e-01 - 2 -3.9917616252136670e+00 -2.1142680132061571e+00 -9.8182657609492507e-01 - 3 3.2886871710549331e-01 3.7142288717894631e+00 -1.1140130034100013e+00 - 4 5.7253217630204287e-02 -4.2307848831937118e-02 -3.5169710536395020e+00 - 5 -6.1441764911515517e-01 -2.7197544717920894e+00 9.8418280511892864e-01 - 6 -3.5875279218808803e-01 3.9057428538034689e+00 1.7566805308225146e+00 - 7 -2.1565668024738232e+00 -2.8486513490489669e+00 2.4755336852447045e+00 - 8 1.2332631858478125e+00 1.8927431798062764e+00 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