sync with develop

akohlmey · akohlmey · commit 27d065a682a1 · 2023-08-03T11:33:14.000-04:00
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.mo
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hr/LC_MESSAGES/sphinx.po
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.mo
diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po b/doc/utils/sphinx-config/_themes/lammps_theme/locale/hu/LC_MESSAGES/sphinx.po
diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
@@ -210,22 +210,6 @@
 - Make View self-assignment not produce double-free [\#5024](https://github.com/kokkos/kokkos/pull/5024)
 
 
-## [3.6.01](https://github.com/kokkos/kokkos/tree/3.6.01) (2022-05-23)
-[Full Changelog](https://github.com/kokkos/kokkos/compare/3.6.00...3.6.01)
-
-### Bug Fixes:
-- Fix Threads: Fix serial resizing scratch space (3.6.01 cherry-pick) [\#5109](https://github.com/kokkos/kokkos/pull/5109)
-- Fix ScatterMin/ScatterMax to use proper atomics (3.6.01 cherry-pick) [\#5046](https://github.com/kokkos/kokkos/pull/5046)
-- Fix allocating large Views [\#4907](https://github.com/kokkos/kokkos/pull/4907)
-- Fix bounds errors with Kokkos::sort [\#4980](https://github.com/kokkos/kokkos/pull/4980)
-- Fix HIP version when printing the configuration [\#4872](https://github.com/kokkos/kokkos/pull/4872)
-- Fixed `_CUDA_ARCH__` to `__CUDA_ARCH__` for CUDA LDG [\#4893](https://github.com/kokkos/kokkos/pull/4893)
-- Fixed an incorrect struct initialization [\#5028](https://github.com/kokkos/kokkos/pull/5028)
-- Fix racing condition in `HIPParallelLaunch` [\#5008](https://github.com/kokkos/kokkos/pull/5008)
-- Avoid deprecation warnings with `OpenMPExec::validate_partition` [\#4982](https://github.com/kokkos/kokkos/pull/4982)
-- Make View self-assignment not produce double-free [\#5024](https://github.com/kokkos/kokkos/pull/5024)
-
-
 ## [3.6.00](https://github.com/kokkos/kokkos/tree/3.6.00) (2022-02-18)
 [Full Changelog](https://github.com/kokkos/kokkos/compare/3.5.00...3.6.00)
 
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -38,8 +38,6 @@ class AtomVecDielectric : virtual public AtomVec {
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
   void pack_property_atom(int, double *, int, int) override;
-  void pack_data_pre(int) override;
-  void pack_data_post(int) override;
 
  protected:
   int *num_bond, *num_angle, *num_dihedral, *num_improper;
diff --git a/src/ELECTRODE/ewald_electrode.cpp b/src/ELECTRODE/ewald_electrode.cpp
@@ -419,7 +419,7 @@ void EwaldElectrode::compute(int eflag, int vflag)
         for (int j = 0; j < 6; j++) vatom[i][j] *= q[i] * qscale;
   }
 
-  boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
+  boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/ELECTRODE/pppm_electrode.cpp b/src/ELECTRODE/pppm_electrode.cpp
@@ -556,7 +556,7 @@ void PPPMElectrode::compute(int eflag, int vflag)
     }
   }
 
-  boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
+  boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
   compute_vector_called = false;
 }
 
diff --git a/src/ELECTRODE/slab_2d.cpp b/src/ELECTRODE/slab_2d.cpp
@@ -34,8 +34,8 @@ using namespace MathConst;
 ------------------------------------------------------------------------- */
 Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp){};
 
-void Slab2d::compute_corr(double /*qsum*/, double /*slab_volfactor*/, int eflag_atom,
-                          int eflag_global, double &energy, double *eatom)
+void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
+                          double *eatom)
 {
   double *q = atom->q;
   double **x = atom->x;
diff --git a/src/ELECTRODE/slab_2d.h b/src/ELECTRODE/slab_2d.h
@@ -27,7 +27,7 @@ class Slab2d : public BoundaryCorrection {
   Slab2d(LAMMPS *);
   void vector_corr(double *, int, int, bool) override;
   void matrix_corr(bigint *, double **) override;
-  void compute_corr(double, double, int, int, double &, double *) override;
+  void compute_corr(double, int, int, double &, double *) override;
   void setup(double);
 };
 
diff --git a/src/ELECTRODE/slab_dipole.h b/src/ELECTRODE/slab_dipole.h
@@ -27,7 +27,7 @@ class SlabDipole : public BoundaryCorrection {
   SlabDipole(LAMMPS *);
   void vector_corr(double *, int, int, bool);
   void matrix_corr(bigint *, double **);
-  void compute_corr(double, double, int, int, double &, double *);
+  void compute_corr(double, int, int, double &, double *);
   void setup(double);
 };
 
diff --git a/src/ELECTRODE/wire_dipole.cpp b/src/ELECTRODE/wire_dipole.cpp
@@ -34,8 +34,8 @@ using namespace MathConst;
 */
 WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
 
-void WireDipole::compute_corr(double /*qsum*/, double /*slab_volfactor*/, int eflag_atom,
-                              int eflag_global, double &energy, double *eatom)
+void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
+                              double *eatom)
 {
   double const volume = get_volume();
   double *q = atom->q;
diff --git a/src/ELECTRODE/wire_dipole.h b/src/ELECTRODE/wire_dipole.h
@@ -27,7 +27,7 @@ class WireDipole : public BoundaryCorrection {
   WireDipole(LAMMPS *);
   void vector_corr(double *, int, int, bool);
   void matrix_corr(bigint *, double **);
-  void compute_corr(double, double, int, int, double &, double *);
+  void compute_corr(double, int, int, double &, double *);
   void setup(double);
 };
 
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
@@ -472,17 +472,6 @@ void FixGCMC::init()
   }
 
   triclinic = domain->triclinic;
-  if (triclinic) {
-    if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
-        (region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
-        (region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
-      error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
-  } else {
-    if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
-        (region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
-        (region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
-      error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
-  }
 
   if (triclinic) {
     if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
@@ -692,15 +681,15 @@ void FixGCMC::init()
   else {
     double lambda = sqrt(force->hplanck*force->hplanck/
                          (2.0*MY_PI*gas_mass*force->mvv2e*
-                          force->boltz*reservoir_temperature));
+                        force->boltz*reservoir_temperature));
     zz = exp(beta*chemical_potential)/(pow(lambda,3.0));
   }
 
   sigma = sqrt(force->boltz*reservoir_temperature*tfac_insert/gas_mass/force->mvv2e);
   if (pressure_flag) zz = pressure*fugacity_coeff*beta/force->nktv2p;
 
   imagezero = ((imageint) IMGMAX << IMG2BITS) |
-    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+             ((imageint) IMGMAX << IMGBITS) | IMGMAX;
 
   // warning if group id is "all"
 

Original file line number	Diff line number	Diff line change
`@@ -419,7 +419,7 @@ void EwaldElectrode::compute(int eflag, int vflag)`
`419`	`419`	`for (int j = 0; j < 6; j++) vatom[i][j] = q[i] qscale;`
`420`	`420`	`}`
`421`	`421`
`422`		`- boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);`
	`422`	`+ boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);`
`423`	`423`	`}`
`424`	`424`
`425`	`425`	`/* ---------------------------------------------------------------------- */`
Original file line number	Diff line number	Diff line change
`@@ -556,7 +556,7 @@ void PPPMElectrode::compute(int eflag, int vflag)`
`556`	`556`	`}`
`557`	`557`	`}`
`558`	`558`
`559`		`- boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);`
	`559`	`+ boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);`
`560`	`560`	`compute_vector_called = false;`
`561`	`561`	`}`
`562`	`562`