diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index d7311de47e..d1d87f2576 100644 --- a/.github/CODEOWNERS +++ b/.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 diff --git a/bench/POTENTIALS/log.9Oct20.reaxc.1 b/bench/POTENTIALS/log.9Oct20.reaxc.1 index fc89a32c85..86e35aa664 100644 --- a/bench/POTENTIALS/log.9Oct20.reaxc.1 +++ b/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 diff --git a/bench/POTENTIALS/log.9Oct20.reaxc.4 b/bench/POTENTIALS/log.9Oct20.reaxc.4 index c72cc9185d..f83ad2a05a 100644 --- a/bench/POTENTIALS/log.9Oct20.reaxc.4 +++ b/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 diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0e937544cf..f7328290cf 100644 --- a/cmake/CMakeLists.txt +++ b/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) diff --git a/cmake/Modules/Packages/OPENMP.cmake b/cmake/Modules/Packages/OPENMP.cmake index 4c165602d5..922df86ef6 100644 --- a/cmake/Modules/Packages/OPENMP.cmake +++ b/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 diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index f41898fbdc..a6bb0ece5c 100644 --- a/cmake/presets/all_off.cmake +++ b/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}) diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index e60c95f8a0..632188d4b5 100644 --- a/cmake/presets/all_on.cmake +++ b/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}) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index eb81c401c1..b50a4a6647 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/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) diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 35c37badd2..d2bcef5b49 100644 --- a/cmake/presets/most.cmake +++ b/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) diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md index 87b9eba8df..67857da68e 100644 --- a/doc/include-file-conventions.md +++ b/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. diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index 0d2243be16..1000d11e29 100644 --- a/doc/src/Commands_removed.rst +++ b/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 `. The USER-REAXC +:ref:`REAXFF package `. 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 diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index eb0286c771..355dd02b9b 100644 --- a/doc/src/Intro_authors.rst +++ b/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 diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 5c1a82c196..ab3cfaa896 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -103,7 +103,7 @@ page gives those details. * :ref:`ML-QUIP ` * :ref:`ML-RANN ` * :ref:`USER-REACTION ` - * :ref:`USER-REAXC ` + * :ref:`REAXFF ` * :ref:`USER-SCAFACOS ` * :ref:`USER-SDPD ` * :ref:`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/USER-REAXC/README +* src/REAXFF: filenames -> commands +* src/REAXFF/README * :doc:`pair_style reax/c ` * :doc:`fix reax/c/bonds ` * :doc:`fix reax/c/species ` diff --git a/doc/src/Packages_user.rst b/doc/src/Packages_user.rst index 8bac568002..baa9f395f7 100644 --- a/doc/src/Packages_user.rst +++ b/doc/src/Packages_user.rst @@ -107,7 +107,7 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-REACTION ` | chemical reactions in classical MD | :doc:`fix bond/react ` | USER/reaction | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`USER-REAXC ` | ReaxFF potential (C/C++) | :doc:`pair_style reaxc ` | reax | no | +| :ref:`REAXFF ` | ReaxFF potential (C/C++) | :doc:`pair_style reaxc ` | reax | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-SCAFACOS ` | wrapper on ScaFaCoS solver | :doc:`kspace_style scafacos ` | USER/scafacos | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ diff --git a/doc/src/fix_qeq_reax.rst b/doc/src/fix_qeq_reax.rst index 8752888c4c..1b0f4c37e5 100644 --- a/doc/src/fix_qeq_reax.rst +++ b/doc/src/fix_qeq_reax.rst @@ -97,7 +97,7 @@ This fix is invoked during :doc:`energy minimization `. 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 ` doc page for more info. This fix does not correctly handle interactions diff --git a/doc/src/fix_reaxc_bonds.rst b/doc/src/fix_reaxc_bonds.rst index 2d0d2d18db..9207ee7a63 100644 --- a/doc/src/fix_reaxc_bonds.rst +++ b/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 ` 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 ` doc page for more info. diff --git a/doc/src/fix_reaxc_species.rst b/doc/src/fix_reaxc_species.rst index 9935ecaa3a..bce140a9af 100644 --- a/doc/src/fix_reaxc_species.rst +++ b/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 ` and it requires that the :doc:`pair_style reax/c ` 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 ` doc page for more info. diff --git a/doc/src/pair_reaxc.rst b/doc/src/pair_reaxc.rst index b28b387e0b..352bcb4847 100644 --- a/doc/src/pair_reaxc.rst +++ b/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 ` doc page for more info. The ReaxFF potential files provided with LAMMPS in the potentials diff --git a/src/Depend.sh b/src/Depend.sh index 1d14137bdd..b4540b96a5 100755 --- a/src/Depend.sh +++ b/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 diff --git a/src/Makefile b/src/Makefile index 94f94100b4..7c27c31cab 100644 --- a/src/Makefile +++ b/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 \ diff --git a/src/USER-REAXC/README b/src/REAXFF/README similarity index 97% rename from src/USER-REAXC/README rename to src/REAXFF/README index d21fbb791d..485a56785e 100644 --- a/src/USER-REAXC/README +++ b/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. diff --git a/src/USER-REAXC/compute_spec_atom.cpp b/src/REAXFF/compute_spec_atom.cpp similarity index 100% rename from src/USER-REAXC/compute_spec_atom.cpp rename to src/REAXFF/compute_spec_atom.cpp diff --git a/src/USER-REAXC/compute_spec_atom.h b/src/REAXFF/compute_spec_atom.h similarity index 100% rename from src/USER-REAXC/compute_spec_atom.h rename to src/REAXFF/compute_spec_atom.h diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/REAXFF/fix_qeq_reax.cpp similarity index 100% rename from src/USER-REAXC/fix_qeq_reax.cpp rename to src/REAXFF/fix_qeq_reax.cpp diff --git a/src/USER-REAXC/fix_qeq_reax.h b/src/REAXFF/fix_qeq_reax.h similarity index 100% rename from src/USER-REAXC/fix_qeq_reax.h rename to src/REAXFF/fix_qeq_reax.h diff --git a/src/USER-REAXC/fix_reaxc.cpp b/src/REAXFF/fix_reaxc.cpp similarity index 100% rename from src/USER-REAXC/fix_reaxc.cpp rename to src/REAXFF/fix_reaxc.cpp diff --git a/src/USER-REAXC/fix_reaxc.h b/src/REAXFF/fix_reaxc.h similarity index 100% rename from src/USER-REAXC/fix_reaxc.h rename to src/REAXFF/fix_reaxc.h diff --git a/src/USER-REAXC/fix_reaxc_bonds.cpp b/src/REAXFF/fix_reaxc_bonds.cpp similarity index 100% rename from src/USER-REAXC/fix_reaxc_bonds.cpp rename to src/REAXFF/fix_reaxc_bonds.cpp diff --git a/src/USER-REAXC/fix_reaxc_bonds.h b/src/REAXFF/fix_reaxc_bonds.h similarity index 100% rename from src/USER-REAXC/fix_reaxc_bonds.h rename to src/REAXFF/fix_reaxc_bonds.h diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/REAXFF/fix_reaxc_species.cpp similarity index 100% rename from src/USER-REAXC/fix_reaxc_species.cpp rename to src/REAXFF/fix_reaxc_species.cpp diff --git a/src/USER-REAXC/fix_reaxc_species.h b/src/REAXFF/fix_reaxc_species.h similarity index 100% rename from src/USER-REAXC/fix_reaxc_species.h rename to src/REAXFF/fix_reaxc_species.h diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/REAXFF/pair_reaxc.cpp similarity index 100% rename from src/USER-REAXC/pair_reaxc.cpp rename to src/REAXFF/pair_reaxc.cpp diff --git a/src/USER-REAXC/pair_reaxc.h b/src/REAXFF/pair_reaxc.h similarity index 100% rename from src/USER-REAXC/pair_reaxc.h rename to src/REAXFF/pair_reaxc.h diff --git a/src/USER-REAXC/reaxc_allocate.cpp b/src/REAXFF/reaxc_allocate.cpp similarity index 100% rename from src/USER-REAXC/reaxc_allocate.cpp rename to src/REAXFF/reaxc_allocate.cpp diff --git a/src/USER-REAXC/reaxc_allocate.h b/src/REAXFF/reaxc_allocate.h similarity index 100% rename from src/USER-REAXC/reaxc_allocate.h rename to src/REAXFF/reaxc_allocate.h diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/REAXFF/reaxc_bond_orders.cpp similarity index 100% rename from src/USER-REAXC/reaxc_bond_orders.cpp rename to src/REAXFF/reaxc_bond_orders.cpp diff --git a/src/USER-REAXC/reaxc_bond_orders.h b/src/REAXFF/reaxc_bond_orders.h similarity index 100% rename from src/USER-REAXC/reaxc_bond_orders.h rename to src/REAXFF/reaxc_bond_orders.h diff --git a/src/USER-REAXC/reaxc_bonds.cpp b/src/REAXFF/reaxc_bonds.cpp similarity index 100% rename from src/USER-REAXC/reaxc_bonds.cpp rename to src/REAXFF/reaxc_bonds.cpp diff --git a/src/USER-REAXC/reaxc_bonds.h b/src/REAXFF/reaxc_bonds.h similarity index 100% rename from src/USER-REAXC/reaxc_bonds.h rename to src/REAXFF/reaxc_bonds.h diff --git a/src/USER-REAXC/reaxc_control.cpp b/src/REAXFF/reaxc_control.cpp similarity index 100% rename from src/USER-REAXC/reaxc_control.cpp rename to src/REAXFF/reaxc_control.cpp diff --git a/src/USER-REAXC/reaxc_control.h b/src/REAXFF/reaxc_control.h similarity index 100% rename from src/USER-REAXC/reaxc_control.h rename to src/REAXFF/reaxc_control.h diff --git a/src/USER-REAXC/reaxc_defs.h b/src/REAXFF/reaxc_defs.h similarity index 100% rename from src/USER-REAXC/reaxc_defs.h rename to src/REAXFF/reaxc_defs.h diff --git a/src/USER-REAXC/reaxc_ffield.cpp b/src/REAXFF/reaxc_ffield.cpp similarity index 100% rename from src/USER-REAXC/reaxc_ffield.cpp rename to src/REAXFF/reaxc_ffield.cpp diff --git a/src/USER-REAXC/reaxc_ffield.h b/src/REAXFF/reaxc_ffield.h similarity index 100% rename from src/USER-REAXC/reaxc_ffield.h rename to src/REAXFF/reaxc_ffield.h diff --git a/src/USER-REAXC/reaxc_forces.cpp b/src/REAXFF/reaxc_forces.cpp similarity index 100% rename from src/USER-REAXC/reaxc_forces.cpp rename to src/REAXFF/reaxc_forces.cpp diff --git a/src/USER-REAXC/reaxc_forces.h b/src/REAXFF/reaxc_forces.h similarity index 100% rename from src/USER-REAXC/reaxc_forces.h rename to src/REAXFF/reaxc_forces.h diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.cpp b/src/REAXFF/reaxc_hydrogen_bonds.cpp similarity index 100% rename from src/USER-REAXC/reaxc_hydrogen_bonds.cpp rename to src/REAXFF/reaxc_hydrogen_bonds.cpp diff --git a/src/USER-REAXC/reaxc_hydrogen_bonds.h b/src/REAXFF/reaxc_hydrogen_bonds.h similarity index 100% rename from src/USER-REAXC/reaxc_hydrogen_bonds.h rename to src/REAXFF/reaxc_hydrogen_bonds.h diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/REAXFF/reaxc_init_md.cpp similarity index 100% rename from src/USER-REAXC/reaxc_init_md.cpp rename to src/REAXFF/reaxc_init_md.cpp diff --git a/src/USER-REAXC/reaxc_init_md.h b/src/REAXFF/reaxc_init_md.h similarity index 100% rename from src/USER-REAXC/reaxc_init_md.h rename to src/REAXFF/reaxc_init_md.h diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/REAXFF/reaxc_io_tools.cpp similarity index 100% rename from src/USER-REAXC/reaxc_io_tools.cpp rename to src/REAXFF/reaxc_io_tools.cpp diff --git a/src/USER-REAXC/reaxc_io_tools.h b/src/REAXFF/reaxc_io_tools.h similarity index 100% rename from src/USER-REAXC/reaxc_io_tools.h rename to src/REAXFF/reaxc_io_tools.h diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/REAXFF/reaxc_list.cpp similarity index 100% rename from src/USER-REAXC/reaxc_list.cpp rename to src/REAXFF/reaxc_list.cpp diff --git a/src/USER-REAXC/reaxc_list.h b/src/REAXFF/reaxc_list.h similarity index 100% rename from src/USER-REAXC/reaxc_list.h rename to src/REAXFF/reaxc_list.h diff --git a/src/USER-REAXC/reaxc_lookup.cpp b/src/REAXFF/reaxc_lookup.cpp similarity index 100% rename from src/USER-REAXC/reaxc_lookup.cpp rename to src/REAXFF/reaxc_lookup.cpp diff --git a/src/USER-REAXC/reaxc_lookup.h b/src/REAXFF/reaxc_lookup.h similarity index 100% rename from src/USER-REAXC/reaxc_lookup.h rename to src/REAXFF/reaxc_lookup.h diff --git a/src/USER-REAXC/reaxc_multi_body.cpp b/src/REAXFF/reaxc_multi_body.cpp similarity index 100% rename from src/USER-REAXC/reaxc_multi_body.cpp rename to src/REAXFF/reaxc_multi_body.cpp diff --git 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b/src/REAXFF/reaxc_system_props.cpp similarity index 100% rename from src/USER-REAXC/reaxc_system_props.cpp rename to src/REAXFF/reaxc_system_props.cpp diff --git a/src/USER-REAXC/reaxc_system_props.h b/src/REAXFF/reaxc_system_props.h similarity index 100% rename from src/USER-REAXC/reaxc_system_props.h rename to src/REAXFF/reaxc_system_props.h diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/REAXFF/reaxc_tool_box.cpp similarity index 100% rename from src/USER-REAXC/reaxc_tool_box.cpp rename to src/REAXFF/reaxc_tool_box.cpp diff --git a/src/USER-REAXC/reaxc_tool_box.h b/src/REAXFF/reaxc_tool_box.h similarity index 100% rename from src/USER-REAXC/reaxc_tool_box.h rename to src/REAXFF/reaxc_tool_box.h diff --git a/src/USER-REAXC/reaxc_torsion_angles.cpp b/src/REAXFF/reaxc_torsion_angles.cpp similarity index 100% rename from src/USER-REAXC/reaxc_torsion_angles.cpp rename to src/REAXFF/reaxc_torsion_angles.cpp diff --git a/src/USER-REAXC/reaxc_torsion_angles.h 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src/USER-REAXC/reaxc_valence_angles.h rename to src/REAXFF/reaxc_valence_angles.h diff --git a/src/USER-REAXC/reaxc_vector.cpp b/src/REAXFF/reaxc_vector.cpp similarity index 100% rename from src/USER-REAXC/reaxc_vector.cpp rename to src/REAXFF/reaxc_vector.cpp diff --git a/src/USER-REAXC/reaxc_vector.h b/src/REAXFF/reaxc_vector.h similarity index 100% rename from src/USER-REAXC/reaxc_vector.h rename to src/REAXFF/reaxc_vector.h