correctly compute offsets. update unit test files.

unittest/force-styles/tests/bond-lepton.yaml

@@ -1,7 +1,6 @@
 ---
-lammps_version: 3 Nov 2022
-tags: generated
-date_generated: Thu Dec 22 02:03:59 2022
+lammps_version: 22 Dec 2022
+date_generated: Thu Dec 22 09:47:41 2022
 epsilon: 2.5e-13
 skip_tests:
 prerequisites: ! |
@@ -21,7 +20,7 @@ equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! |
   r0 1
 natoms: 29
-init_energy: 38.295825321689215
+init_energy: -1.7041746783107878
 init_stress: ! |-
   -4.7778964706834920e+01 -9.3066674567350432e+01  3.4789470658440035e+02 -3.0023920169312170e+01 -8.0421418879842847e+01  5.8592449335969732e+01
 init_forces: ! |2
@@ -54,7 +53,7 @@ init_forces: ! |2
    27  6.6999960289138851e+00  6.3808952243186141e+00  2.0100808779497248e+00
    28 -8.8466157439236681e-01  3.8018717064230995e-01 -5.9857060538593476e-01
    29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
-run_energy: 37.78424389351509
+run_energy: -2.215756106484914
 run_stress: ! |-
   -4.6127506998693484e+01 -9.2129732247211749e+01  3.4548310342284810e+02 -2.9841348469661163e+01 -7.8434962689387717e+01  5.9253167412123155e+01
 run_forces: ! |2

unittest/force-styles/tests/mol-pair-lepton.yaml

@@ -1,7 +1,6 @@
 ---
-lammps_version: 3 Nov 2022
-tags: generated
-date_generated: Wed Dec 21 20:29:34 2022
+lammps_version: 22 Dec 2022
+date_generated: Thu Dec 22 09:57:30 2022
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -9,7 +8,8 @@ prerequisites: ! |
   pair lepton
 pre_commands: ! |
   variable write_data_pair index ij
-post_commands: ! ""
+post_commands: ! |
+  pair_modify shift yes
 input_file: in.fourmol
 pair_style: lepton 8.0
 pair_coeff: ! |
@@ -27,7 +27,7 @@ pair_coeff: ! |
   3 5    "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205;sig=3.15"
 extract: ! ""
 natoms: 29
-init_vdwl: 749.2370315373564
+init_vdwl: 749.2468149791969
 init_coul: 0
 init_stress: ! |2-
    2.1793853434038242e+03  2.1988955172192768e+03  4.6653977523326257e+03 -7.5956547636050584e+02  2.4751536734032861e+01  6.6652028436400667e+02
@@ -61,7 +61,7 @@ init_forces: ! |2
    27  5.1810388677546001e+01 -2.2705458321213797e+02  9.0849111082069669e+01
    28 -1.8041307121444069e+02  7.7534042932772905e+01 -1.2206956760706598e+02
    29  1.2861057254925012e+02  1.4952711274394568e+02  3.1216025556267880e+01
-run_vdwl: 719.4432816774653
+run_vdwl: 719.4530651193046
 run_coul: 0
 run_stress: ! |2-
    2.1330153957371017e+03  2.1547728168285516e+03  4.3976497417710125e+03 -7.3873328448298525e+02  4.1743821105370067e+01  6.2788012209191027e+02

unittest/force-styles/tests/mol-pair-lj_cut.yaml

@@ -1,6 +1,6 @@
 ---
-lammps_version: 17 Feb 2022
-date_generated: Fri Mar 18 22:17:31 2022
+lammps_version: 22 Dec 2022
+date_generated: Thu Dec 22 09:53:54 2022
 epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
@@ -9,6 +9,7 @@ prerequisites: ! |
 pre_commands: ! ""
 post_commands: ! |
   pair_modify mix arithmetic
+  pair_modify shift yes
 input_file: in.fourmol
 pair_style: lj/cut 8.0
 pair_coeff: ! |
@@ -22,7 +23,7 @@ extract: ! |
   epsilon 2
   sigma 2
 natoms: 29
-init_vdwl: 749.2372261744105
+init_vdwl: 749.2470096189502
 init_coul: 0
 init_stress: ! |2-
    2.1793857186503233e+03  2.1988957679770601e+03  4.6653994738862330e+03 -7.5956544622684294e+02  2.4751393539192360e+01  6.6652061873806701e+02
@@ -56,7 +57,7 @@ init_forces: ! |2
    27  5.1810412832327984e+01 -2.2705468907750401e+02  9.0849153441059272e+01
    28 -1.8041315533250560e+02  7.7534079082878250e+01 -1.2206962452216491e+02
    29  1.2861063251415729e+02  1.4952718246094855e+02  3.1216040111076961e+01
-run_vdwl: 719.4434555542921
+run_vdwl: 719.4532389988314
 run_coul: 0
 run_stress: ! |2-
    2.1330157554553721e+03  2.1547730555430498e+03  4.3976512412988704e+03 -7.3873325485023690e+02  4.1743707190786367e+01  6.2788040986774604e+02