Merge remote-tracking branch 'lammps/develop' into electrode

2022-04-26 10:05:30 +02:00
parent 66b8ab9c6e 45de998aa9
commit 7aaa71d22e
2174 changed files with 27865 additions and 46669 deletions
--- a/unittest/force-styles/tests/angle-cosine.yaml
+++ b/unittest/force-styles/tests/angle-cosine.yaml
@ -16,7 +16,8 @@ angle_coeff: ! |
  3  50.0
  4 100.0
 equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
-extract: ! ""
+extract: ! |
+  k 1
 natoms: 29
 init_energy: 1347.8670856939623
 init_stress: ! |2-
--- a/unittest/force-styles/tests/angle-harmonic.yaml
+++ b/unittest/force-styles/tests/angle-harmonic.yaml
@ -16,7 +16,9 @@ angle_coeff: ! |
  3  50.0 120.0
  4 100.0 108.5
 equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
-extract: ! ""
+extract: ! |
+  k 1
+  theta0 1
 natoms: 29
 init_energy: 41.53081789649104
 init_stress: ! |2-
--- a/unittest/force-styles/tests/bond-fene.yaml
+++ b/unittest/force-styles/tests/bond-fene.yaml
@ -18,7 +18,7 @@ bond_coeff: ! |
  5 450 2   0.018 1
 equilibrium: 5 1.455 1.067 1.261 1.164 0.97
 extract: ! |
-  kappa 1
+  k 1
  r0 1
 natoms: 29
 init_energy: 7104.900486467235
--- a/unittest/force-styles/tests/bond-fene_nm.yaml
+++ b/unittest/force-styles/tests/bond-fene_nm.yaml
@ -18,7 +18,7 @@ bond_coeff: ! |
  5 450 2   0.018 1   12 6
 equilibrium: 5 1.455 1.067 1.261 1.164 0.97
 extract: ! |
-  kappa 1
+  k 1
  r0 1
 natoms: 29
 init_energy: 7104.538647187164
--- a/unittest/force-styles/tests/bond-gromos.yaml
+++ b/unittest/force-styles/tests/bond-gromos.yaml
@ -18,7 +18,7 @@ bond_coeff: ! |
  5 450.0 1.0
 equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! |
-  kappa 1
+  k 1
  r0 1
 natoms: 29
 init_energy: 33.70930417641326
--- a/unittest/force-styles/tests/bond-harmonic.yaml
+++ b/unittest/force-styles/tests/bond-harmonic.yaml
@ -18,7 +18,7 @@ bond_coeff: ! |
  5 450.0 1.0
 equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! |
-  kappa 1
+  k 1
  r0 1
 natoms: 29
 init_energy: 4.789374024601252
--- a/unittest/force-styles/tests/mol-pair-dpd.yaml
+++ b/unittest/force-styles/tests/mol-pair-dpd.yaml
@ -2,7 +2,7 @@
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:29 2022
 epsilon: 5e-14
-skip_tests: gpu intel single
+skip_tests: gpu intel kokkos_omp single
 prerequisites: ! |
  atom full
  pair dpd
--- a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
+++ b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
@ -2,7 +2,7 @@
 lammps_version: 10 Feb 2021
 date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 5e-14
-skip_tests: gpu intel single
+skip_tests: gpu intel kokkos_omp single
 prerequisites: ! |
  atom full
  pair dpd/tstat
--- 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: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:32 2022
-epsilon: 2.5e-13
+epsilon: 1.0e-12
 skip_tests:
 prerequisites: ! |
  atom full
--- a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
@ -1,7 +1,7 @@
 ---
 lammps_version: 17 Feb 2022
 date_generated: Fri Mar 18 22:17:36 2022
-epsilon: 7.5e-13
+epsilon: 1.0e-11
 skip_tests:
 prerequisites: ! |
  atom full