rename USER-REAXC to REAXFF

.github/CODEOWNERS

@@ -43,7 +43,7 @@ src/USER-PHONON/*     @lingtikong
 src/USER-PTM/*        @pmla
 src/OPENMP/*        @akohlmey
 src/USER-QMMM/*       @akohlmey
-src/USER-REAXC/*      @hasanmetin
+src/REAXFF/*      @hasanmetin
 src/USER-REACTION/*   @jrgissing
 src/USER-SCAFACOS/*   @rhalver
 src/USER-TALLY/*      @akohlmey

bench/POTENTIALS/log.9Oct20.reaxc.1

@@ -24,7 +24,7 @@ velocity	all create 300.0 9999
 
 pair_style	reax/c NULL
 pair_coeff      * * ffield.reax C H O N
-WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315)
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxc_ffield.cpp:315)
 
 timestep	0.1
 fix		1 all nve

bench/POTENTIALS/log.9Oct20.reaxc.4

@@ -24,7 +24,7 @@ velocity	all create 300.0 9999
 
 pair_style	reax/c NULL
 pair_coeff      * * ffield.reax C H O N
-WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315)
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxc_ffield.cpp:315)
 
 timestep	0.1
 fix		1 all nve

cmake/CMakeLists.txt

@@ -145,7 +145,7 @@ set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
   USER-COLVARS USER-DIELECTRIC USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP
   USER-H5MD ML-HDNNP LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESONT USER-MGPT
   USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB
-  ML-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
+  ML-RANN USER-REACTION REAXFF USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
   USER-TALLY USER-UEF USER-VTK ML-QUIP USER-QMMM USER-YAFF ML-PACE USER-BROWNIAN)
 
 set(SUFFIX_PACKAGES CORESHELL GPU KOKKOS OPT USER-INTEL OPENMP)

cmake/Modules/Packages/OPENMP.cmake

@@ -24,7 +24,7 @@
     list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp)
   endif()
 
-  if(PKG_USER-REAXC)
+  if(PKG_REAXFF)
     list(APPEND OPENMP_SOURCES ${OPENMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp
                                  ${OPENMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp
                                  ${OPENMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp

cmake/presets/all_off.cmake

@@ -10,7 +10,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
   ML-HDNNP USER-INTEL LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESODPD
   USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF OPENMP
   ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN
-  USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
+  USER-REACTION REAXFF USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
   USER-TALLY USER-UEF USER-VTK USER-YAFF USER-DIELECTRIC)
 
 foreach(PKG ${ALL_PACKAGES})

cmake/presets/all_on.cmake

@@ -12,7 +12,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
   ML-HDNNP USER-INTEL LATBOLTZ USER-MANIFOLD USER-MDI MEAM USER-MESODPD
   USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF OPENMP
   ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN
-  USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
+  USER-REACTION REAXFF USER-SCAFACOS USER-SDPD MACHDYN USER-SMTBQ USER-SPH
   USER-TALLY USER-UEF USER-VTK USER-YAFF USER-DIELECTRIC)
 
 foreach(PKG ${ALL_PACKAGES})

cmake/presets/mingw-cross.cmake

@@ -5,7 +5,7 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
                  USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP
                  ML-HDNNP USER-INTEL USER-MANIFOLD USER-MDI MEAM USER-MESODPD
                  USER-MESONT USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE OPENMP
-                 USER-PHONON USER-PTM USER-QTB USER-REACTION USER-REAXC
+                 USER-PHONON USER-PTM USER-QTB USER-REACTION REAXFF
                  USER-SDPD MACHDYN USER-SMTBQ USER-SPH USER-TALLY USER-UEF
                  USER-YAFF USER-DIELECTRIC)
 

cmake/presets/most.cmake

@@ -8,7 +8,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
         USER-BROWNIAN USER-BOCS CG-DNA CG-SDK USER-COLVARS
         USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP MEAM
         USER-MESODPD USER-MISC USER-MOFFF OPENMP USER-PHONON USER-REACTION
-        USER-REAXC USER-SDPD USER-SPH MACHDYN USER-UEF USER-YAFF USER-DIELECTRIC)
+        REAXFF USER-SDPD USER-SPH MACHDYN USER-UEF USER-YAFF USER-DIELECTRIC)
 
 foreach(PKG ${ALL_PACKAGES})
   set(PKG_${PKG} ON CACHE BOOL "" FORCE)

doc/include-file-conventions.md

@@ -122,7 +122,7 @@ recorded compilation commands information when typing `make iwyu`.
 A lot of code predates the application of the rules in this document
 and the rules themselves are a moving target.  So there are going to be
 significant chunks of code that do not fully comply.  This applies
-for example to the USER-REAXC, or the USER-ATC package.  The LAMMPS
+for example to the REAXFF, or the USER-ATC package.  The LAMMPS
 developers are dedicated to make an effort to improve the compliance
 and welcome volunteers wanting to help with the process.
 

doc/src/Commands_removed.rst

@@ -36,7 +36,7 @@ REAX package
 ------------
 
 The REAX package has been removed since it was superseded by the
-:ref:`USER-REAXC package <PKG-USER-REAXC>`.  The USER-REAXC
+:ref:`REAXFF package <PKG-REAXFF>`.  The REAXFF
 package has been tested to yield equivalent results to the REAX package,
 offers better performance, supports OpenMP multi-threading via OPENMP,
 and GPU and threading parallelization through KOKKOS.  The new pair styles

doc/src/Intro_authors.rst

@@ -29,7 +29,7 @@ The following folks deserve special recognition.  Many of the packages
 they have written are unique for an MD code and LAMMPS would not be as
 general-purpose as it is without their expertise and efforts.
 
-* Metin Aktulga (MSU), USER-REAXC package for C version of ReaxFF
+* Metin Aktulga (MSU), REAXFF package for C version of ReaxFF
 * Mike Brown (Intel), GPU and USER-INTEL packages
 * Colin Denniston (U Western Ontario), LATBOLTZ package
 * Georg Ganzenmuller (EMI), MACHDYN and USER-SPH packages

doc/src/Packages_details.rst

@@ -103,7 +103,7 @@ page gives those details.
    * :ref:`ML-QUIP <PKG-ML-QUIP>`
    * :ref:`ML-RANN <PKG-ML-RANN>`
    * :ref:`USER-REACTION <PKG-USER-REACTION>`
-   * :ref:`USER-REAXC <PKG-USER-REAXC>`
+   * :ref:`REAXFF <PKG-REAXFF>`
    * :ref:`USER-SCAFACOS <PKG-USER-SCAFACOS>`
    * :ref:`USER-SDPD <PKG-USER-SDPD>`
    * :ref:`MACHDYN <PKG-MACHDYN>`
@@ -2358,15 +2358,15 @@ molecules, and chiral-sensitive reactions.
 
 ----------
 
-.. _PKG-USER-REAXC:
+.. _PKG-REAXFF:
 
-USER-REAXC package
+REAXFF package
 ------------------
 
 **Contents:**
 
 A pair style which implements the ReaxFF potential in C/C++.  ReaxFF
-is a universal reactive force field.  See the src/USER-REAXC/README file
+is a universal reactive force field.  See the src/REAXFF/README file
 for more info on differences between the two packages.  Also two fixes
 for monitoring molecules as bonds are created and destroyed.
 
@@ -2374,8 +2374,8 @@ for monitoring molecules as bonds are created and destroyed.
 
 **Supporting info:**
 
-* src/USER-REAXC: filenames -> commands
+* src/REAXFF: filenames -> commands
-* src/USER-REAXC/README
+* src/REAXFF/README
 * :doc:`pair_style reax/c <pair_reaxc>`
 * :doc:`fix reax/c/bonds <fix_reaxc_bonds>`
 * :doc:`fix reax/c/species <fix_reaxc_species>`

doc/src/Packages_user.rst

@@ -107,7 +107,7 @@ package:
 +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`USER-REACTION <PKG-USER-REACTION>`       | chemical reactions in classical MD                              | :doc:`fix bond/react <fix_bond_react>`                                        | USER/reaction                                        | no      |
 +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
-| :ref:`USER-REAXC <PKG-USER-REAXC>`             | ReaxFF potential (C/C++)                                        | :doc:`pair_style reaxc <pair_reaxc>`                                          | reax                                                 | no      |
+| :ref:`REAXFF <PKG-REAXFF>`             | ReaxFF potential (C/C++)                                        | :doc:`pair_style reaxc <pair_reaxc>`                                          | reax                                                 | no      |
 +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`USER-SCAFACOS <PKG-USER-SCAFACOS>`       | wrapper on ScaFaCoS solver                                      | :doc:`kspace_style scafacos <kspace_style>`                                   | USER/scafacos                                        | ext     |
 +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+

doc/src/fix_qeq_reax.rst

@@ -97,7 +97,7 @@ This fix is invoked during :doc:`energy minimization <minimize>`.
 Restrictions
 """"""""""""
 
-This fix is part of the USER-REAXC package.  It is only enabled if
+This fix is part of the REAXFF package.  It is only enabled if
 LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This fix does not correctly handle interactions

doc/src/fix_reaxc_bonds.rst

@@ -77,7 +77,7 @@ Restrictions
 """"""""""""
 
 The fix reax/c/bonds command requires that the :doc:`pair_style reax/c <pair_reaxc>` is invoked.  This fix is part of the
-USER-REAXC package.  It is only enabled if LAMMPS was built with that
+REAXFF package.  It is only enabled if LAMMPS was built with that
 package.  See the :doc:`Build package <Build_package>` doc page for more
 info.
 

doc/src/fix_reaxc_species.rst

@@ -146,7 +146,7 @@ Restrictions
 """"""""""""
 
 The "fix reax/c/species" currently only works with :doc:`pair_style reax/c <pair_reaxc>` and it requires that the :doc:`pair_style reax/c <pair_reaxc>` be invoked.  This fix is part of the
-USER-REAXC package.  It is only enabled if LAMMPS was built with that
+REAXFF package.  It is only enabled if LAMMPS was built with that
 package.  See the :doc:`Build package <Build_package>` doc page for more
 info.
 

doc/src/pair_reaxc.rst

@@ -332,7 +332,7 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This pair style is part of the USER-REAXC package.  It is only enabled
+This pair style is part of the REAXFF package.  It is only enabled
 if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 The ReaxFF potential files provided with LAMMPS in the potentials

src/Depend.sh

@@ -145,7 +145,7 @@ if (test $1 = "USER-MISC") then
   depend USER-INTEL
 fi
 
-if (test $1 = "USER-REAXC") then
+if (test $1 = "REAXFF") then
   depend KOKKOS
   depend OPENMP
 fi

src/Makefile

@@ -57,7 +57,7 @@ PACKUSER = user-adios user-atc user-awpmd user-brownian user-bocs cg-dna \
 	   user-mdi meam user-mesodpd user-mesont user-mgpt user-misc \
 	   user-mofff user-molfile user-netcdf openmp user-phonon \
 	   ml-pace user-plumed user-ptm user-qmmm user-qtb ml-quip \
-	   ml-rann user-reaction user-reaxc user-scafacos machdyn user-smtbq \
+	   ml-rann user-reaction reaxff user-scafacos machdyn user-smtbq \
 	   user-sdpd user-sph user-tally user-uef user-vtk user-yaff
 
 PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems python voronoi \

src/REAXFF/README

@@ -4,7 +4,7 @@ represent the contributions of chemical bonding to the potential
 energy.  It was originally developed by Adri van Duin and the Goddard
 group at CalTech.
 
-The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
+The REAXFF version of ReaxFF (pair_style reax/c), implemented in
 C, should give identical or very similar results to pair_style reax,
 which is a ReaxFF implementation on top of a Fortran library, a
 version of which library was originally authored by Adri van Duin.