complete moving packages and styles around

cmake/CMakeLists.txt

@@ -161,6 +161,11 @@ set(STANDARD_PACKAGES
   DPD-SMOOTH
   DRUDE
   EFF
+  EXTRA-COMPUTE
+  EXTRA-DUMP
+  EXTRA-FIX
+  EXTRA-MOLECULE
+  EXTRA-PAIR
   FEP
   GRANULAR
   H5MD
@@ -191,6 +196,7 @@ set(STANDARD_PACKAGES
   MPIIO
   MSCG
   NETCDF
+  ORIENT
   PERI
   PHONON
   PLUGIN
@@ -213,7 +219,6 @@ set(STANDARD_PACKAGES
   SRD
   TALLY
   UEF
-  USER-MISC
   VORONOI
   VTK
   YAFF)

cmake/presets/all_off.cmake

@@ -25,6 +25,11 @@ set(ALL_PACKAGES
   DPD-SMOOTH
   DRUDE
   EFF
+  EXTRA-COMPUTE
+  EXTRA-DUMP
+  EXTRA-FIX
+  EXTRA-MOLECULE
+  EXTRA-PAIR
   FEP
   GPU
   GRANULAR
@@ -60,6 +65,7 @@ set(ALL_PACKAGES
   NETCDF
   OPENMP
   OPT
+  ORIENT
   PERI
   PHONON
   PLUGIN
@@ -82,7 +88,6 @@ set(ALL_PACKAGES
   SRD
   TALLY
   UEF
-  USER-MISC
   VORONOI
   VTK
   YAFF)

cmake/presets/all_on.cmake

@@ -27,6 +27,11 @@ set(ALL_PACKAGES
   DPD-SMOOTH
   DRUDE
   EFF
+  EXTRA-COMPUTE
+  EXTRA-DUMP
+  EXTRA-FIX
+  EXTRA-MOLECULE
+  EXTRA-PAIR
   FEP
   GPU
   GRANULAR
@@ -62,6 +67,7 @@ set(ALL_PACKAGES
   NETCDF
   OPENMP
   OPT
+  ORIENT
   PERI
   PHONON
   PLUGIN
@@ -84,7 +90,6 @@ set(ALL_PACKAGES
   SRD
   TALLY
   UEF
-  USER-MISC
   VORONOI
   VTK
   YAFF)

cmake/presets/mingw-cross.cmake

@@ -21,6 +21,11 @@ set(WIN_PACKAGES
   DPD-SMOOTH
   DRUDE
   EFF
+  EXTRA-COMPUTE
+  EXTRA-DUMP
+  EXTRA-FIX
+  EXTRA-MOLECULE
+  EXTRA-PAIR
   FEP
   GPU
   GRANULAR
@@ -40,11 +45,13 @@ set(WIN_PACKAGES
   ML-HDNNP
   ML-IAP
   ML-SNAP
+  ML-RANN
   MOFFF
   MOLECULE
   MOLFILE
   OPENMP
   OPT
+  ORIENT
   PERI
   PHONON
   POEMS
@@ -62,7 +69,6 @@ set(WIN_PACKAGES
   SRD
   TALLY
   UEF
-  USER-MISC
   VORONOI
   YAFF)
 

cmake/presets/most.cmake

@@ -23,6 +23,10 @@ set(ALL_PACKAGES
   DPD-SMOOTH
   DRUDE
   EFF
+  EXTRA-COMPUTE
+  EXTRA-FIX
+  EXTRA-MOLECULE
+  EXTRA-PAIR
   FEP
   GRANULAR
   INTERLAYER
@@ -38,6 +42,7 @@ set(ALL_PACKAGES
   MOLECULE
   OPENMP
   OPT
+  ORIENT
   PERI
   PHONON
   PLUGIN
@@ -52,8 +57,8 @@ set(ALL_PACKAGES
   SPH
   SPIN
   SRD
+  TALLY
   UEF
-  USER-MISC
   VORONOI
   YAFF)
 

src/.gitignore

@@ -250,6 +250,61 @@
 /pair_mesont_tpm.cpp
 /pair_mesont_tpm.h
 
+/compute_contact_atom.cpp
+/compute_contact_atom.h
+/dump_dcd.cpp
+/dump_dcd.h
+/fix_controller.cpp
+/fix_controller.h
+/fix_drag.cpp
+/fix_drag.h
+/fix_numdiff.cpp
+/fix_numdiff.h
+/fix_nve_noforce.cpp
+/fix_nve_noforce.h
+/fix_spring_rg.cpp
+/fix_spring_rg.h
+/fix_temp_csld.cpp
+/fix_temp_csld.h
+/fix_temp_csvr.cpp
+/fix_temp_csvr.h
+/fix_tmd.cpp
+/fix_tmd.h
+/pair_born_coul_dsf.cpp
+/pair_born_coul_dsf.h
+/pair_born_coul_wolf.cpp
+/pair_born_coul_wolf.h
+/pair_coul_cut_global.cpp
+/pair_coul_cut_global.h
+/pair_coul_streitz.cpp
+/pair_coul_streitz.h
+/pair_gauss.cpp
+/pair_gauss.h
+/pair_lj96_cut.cpp
+/pair_lj96_cut.h
+/pair_lj_cubic.cpp
+/pair_lj_cubic.h
+/pair_lj_cut_coul_debye.cpp
+/pair_lj_cut_coul_debye.h
+/pair_lj_cut_coul_dsf.cpp
+/pair_lj_cut_coul_dsf.h
+/pair_lj_cut_coul_wolf.cpp
+/pair_lj_cut_coul_wolf.h
+/pair_lj_gromacs.cpp
+/pair_lj_gromacs.h
+/pair_lj_gromacs_could_gromacs.cpp
+/pair_lj_gromacs_could_gromacs.h
+/pair_lj_relres.cpp
+/pair_lj_relres.h
+/pair_lj_smooth.cpp
+/pair_lj_smooth.h
+/pair_lj_smooth_linear.cpp
+/pair_lj_smooth_linear.h
+/pair_mie_cut.cpp
+/pair_mie_cut.h
+/pair_ufm.cpp
+/pair_ufm.h
+
 /angle_cg_cmm.cpp
 /angle_cg_cmm.h
 /angle_charmm.cpp
@@ -578,12 +633,8 @@
 /fix_client_md.h
 /fix_cmap.cpp
 /fix_cmap.h
-/fix_deposit.cpp
-/fix_deposit.h
 /fix_dpd_energy.cpp
 /fix_dpd_energy.h
-/fix_efield.cpp
-/fix_efield.h
 /fix_electron_stopping.cpp
 /fix_electron_stopping.h
 /fix_electron_stopping_fit.cpp
@@ -592,8 +643,6 @@
 /fix_eos_cv.h
 /fix_eos_table.cpp
 /fix_eos_table.h
-/fix_evaporate.cpp
-/fix_evaporate.h
 /fix_ffl.cpp
 /fix_ffl.h
 /fix_filter_corotate.cpp
@@ -797,8 +846,6 @@
 /fix_tgnpt_drude.h
 /fix_tgnvt_drude.cpp
 /fix_tgnvt_drude.h
-/fix_thermal_conductivity.cpp
-/fix_thermal_conductivity.h
 /fix_ti_rs.cpp
 /fix_ti_rs.h
 /fix_ti_spring.cpp

src/Depend.sh

@@ -63,8 +63,11 @@ if (test $1 = "COLLOID") then
   depend OPENMP
 fi
 
+if (test $1 = "DIELECTRIC") then
+  depend OPENMP
+fi
+
 if (test $1 = "DIPOLE") then
-  depend USER-MISC
   depend OPENMP
 fi
 
@@ -72,6 +75,16 @@ if (test $1 = "DPD-BASIC") then
   depend GPU
 fi
 
+if (test $1 = "EXTRA-MOLECULE") then
+  depend GPU
+  depend OPENMP
+fi
+
+if (test $1 = "EXTRA-PAIR") then
+  depend GPU
+  depend OPENMP
+fi
+
 if (test $1 = "GRANULAR") then
   depend KOKKOS
   depend OPENMP
@@ -96,14 +109,13 @@ if (test $1 = "MANYBODY") then
   depend KOKKOS
   depend OPT
   depend QEQ
-  depend USER-MISC
   depend OPENMP
 fi
 
 if (test $1 = "MOLECULE") then
+  depend EXTRA-MOLECULE
   depend GPU
   depend KOKKOS
-  depend USER-MISC
   depend FEP
   depend OPENMP
   depend INTEL
@@ -146,12 +158,6 @@ if (test $1 = "FEP") then
   depend OPENMP
 fi
 
-if (test $1 = "USER-MISC") then
-  depend GPU
-  depend OPENMP
-  depend INTEL
-fi
-
 if (test $1 = "REAXFF") then
   depend KOKKOS
   depend OPENMP