From 995195606ee525c06e461204a9fd51779b3e613f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 29 Jun 2021 16:32:06 -0400 Subject: [PATCH] rename USER-RANN to ML-RANN --- cmake/CMakeLists.txt | 2 +- cmake/presets/all_off.cmake | 2 +- cmake/presets/all_on.cmake | 2 +- doc/src/Packages_details.rst | 8 ++++---- doc/src/Packages_user.rst | 2 +- doc/src/pair_rann.rst | 2 +- src/{USER-RANN => ML-RANN}/pair_rann.cpp | 2 +- src/{USER-RANN => ML-RANN}/pair_rann.h | 0 src/{USER-RANN => ML-RANN}/rann_activation.h | 0 src/{USER-RANN => ML-RANN}/rann_activation_linear.h | 0 src/{USER-RANN => ML-RANN}/rann_activation_sig_i.h | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint.cpp | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint.h | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint_bond.cpp | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint_bond.h | 0 .../rann_fingerprint_bondscreened.cpp | 0 .../rann_fingerprint_bondscreened.h | 0 .../rann_fingerprint_bondscreenedspin.cpp | 0 .../rann_fingerprint_bondscreenedspin.h | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint_bondspin.cpp | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint_bondspin.h | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint_radial.cpp | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint_radial.h | 0 .../rann_fingerprint_radialscreened.cpp | 0 .../rann_fingerprint_radialscreened.h | 0 .../rann_fingerprint_radialscreenedspin.cpp | 0 .../rann_fingerprint_radialscreenedspin.h | 0 .../rann_fingerprint_radialspin.cpp | 0 src/{USER-RANN => ML-RANN}/rann_fingerprint_radialspin.h | 0 src/Makefile | 2 +- 30 files changed, 11 insertions(+), 11 deletions(-) rename src/{USER-RANN => ML-RANN}/pair_rann.cpp (99%) rename src/{USER-RANN => ML-RANN}/pair_rann.h (100%) rename src/{USER-RANN => ML-RANN}/rann_activation.h (100%) rename src/{USER-RANN => ML-RANN}/rann_activation_linear.h (100%) rename src/{USER-RANN => ML-RANN}/rann_activation_sig_i.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_bond.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_bond.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_bondscreened.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_bondscreened.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_bondscreenedspin.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_bondscreenedspin.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_bondspin.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_bondspin.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_radial.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_radial.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_radialscreened.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_radialscreened.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_radialscreenedspin.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_radialscreenedspin.h (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_radialspin.cpp (100%) rename src/{USER-RANN => ML-RANN}/rann_fingerprint_radialspin.h (100%) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0717b5098b..3381d88a02 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 USER-LB USER-MANIFOLD USER-MDI USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB - USER-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH + ML-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD 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 USER-OMP) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 75af24189a..7adb69dbfb 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -9,7 +9,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD ML-HDNNP USER-INTEL USER-LB USER-MANIFOLD USER-MDI USER-MEAMC USER-MESODPD USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP - ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP USER-RANN + ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF USER-DIELECTRIC) diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 90ad9731d3..f1287e63b6 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -11,7 +11,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD ML-HDNNP USER-INTEL USER-LB USER-MANIFOLD USER-MDI USER-MEAMC USER-MESODPD USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP - ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP USER-RANN + ML-PACE USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB ML-QUIP ML-RANN USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF USER-DIELECTRIC) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 69ad86a593..df88a17440 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -101,7 +101,7 @@ page gives those details. * :ref:`USER-QMMM ` * :ref:`USER-QTB ` * :ref:`ML-QUIP ` - * :ref:`USER-RANN ` + * :ref:`ML-RANN ` * :ref:`USER-REACTION ` * :ref:`USER-REAXC ` * :ref:`USER-SCAFACOS ` @@ -2301,9 +2301,9 @@ This package has :ref:`specific installation instructions ` on the ---------- -.. _PKG-USER-RANN: +.. _PKG-ML-RANN: -USER-RANN package +ML-RANN package ----------------- **Contents:** @@ -2320,7 +2320,7 @@ with contributions by Doyl Dickel, Mississippi State University. **Supporting info:** -* src/USER-RANN: filenames -> commands +* src/ML-RANN: filenames -> commands * :doc:`pair_style rann ` * examples/PACKAGES/rann diff --git a/doc/src/Packages_user.rst b/doc/src/Packages_user.rst index 4a75eb1206..83c5064dc4 100644 --- a/doc/src/Packages_user.rst +++ b/doc/src/Packages_user.rst @@ -103,7 +103,7 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`ML-QUIP ` | QUIP/libatoms interface | :doc:`pair_style quip ` | USER/quip | ext | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ -| :ref:`USER-RANN ` | rapid atomistic neural network (RANN) potentials | :doc:`pair rann ` | USER/rann | no | +| :ref:`ML-RANN ` | rapid atomistic neural network (RANN) potentials | :doc:`pair rann ` | USER/rann | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-REACTION ` | chemical reactions in classical MD | :doc:`fix bond/react ` | USER/reaction | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ diff --git a/doc/src/pair_rann.rst b/doc/src/pair_rann.rst index 4177bae0c7..b02a81e4b8 100644 --- a/doc/src/pair_rann.rst +++ b/doc/src/pair_rann.rst @@ -378,7 +378,7 @@ The activation functions are computed as follows: Restrictions """""""""""" -Pair style *rann* is part of the USER-RANN package. It is only enabled if LAMMPS was built with that +Pair style *rann* is part of the ML-RANN package. It is only enabled if LAMMPS was built with that package. Additionally, if any spin fingerprint styles are used LAMMPS must be built with the SPIN package as well. diff --git a/src/USER-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp similarity index 99% rename from src/USER-RANN/pair_rann.cpp rename to src/ML-RANN/pair_rann.cpp index 59ad688cb5..66e5bb107e 100644 --- a/src/USER-RANN/pair_rann.cpp +++ b/src/ML-RANN/pair_rann.cpp @@ -62,7 +62,7 @@ DISTRIBUTION A. Approved for public release; distribution unlimited. OPSEC#4918 using namespace LAMMPS_NS; static const char cite_user_rann_package[] = - "USER-RANN package:\n\n" + "ML-RANN package:\n\n" "@Article{Nitol2021,\n" " author = {Nitol, Mashroor S and Dickel, Doyl E and Barrett, Christopher D},\n" " title = {Artificial neural network potential for pure zinc},\n" diff --git a/src/USER-RANN/pair_rann.h b/src/ML-RANN/pair_rann.h similarity index 100% rename from src/USER-RANN/pair_rann.h rename to src/ML-RANN/pair_rann.h diff --git a/src/USER-RANN/rann_activation.h b/src/ML-RANN/rann_activation.h similarity index 100% rename from src/USER-RANN/rann_activation.h rename to src/ML-RANN/rann_activation.h diff --git a/src/USER-RANN/rann_activation_linear.h b/src/ML-RANN/rann_activation_linear.h similarity index 100% rename from src/USER-RANN/rann_activation_linear.h rename to src/ML-RANN/rann_activation_linear.h diff --git a/src/USER-RANN/rann_activation_sig_i.h b/src/ML-RANN/rann_activation_sig_i.h similarity index 100% rename from src/USER-RANN/rann_activation_sig_i.h rename to src/ML-RANN/rann_activation_sig_i.h diff --git a/src/USER-RANN/rann_fingerprint.cpp b/src/ML-RANN/rann_fingerprint.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint.cpp rename to src/ML-RANN/rann_fingerprint.cpp diff --git a/src/USER-RANN/rann_fingerprint.h b/src/ML-RANN/rann_fingerprint.h similarity index 100% rename from src/USER-RANN/rann_fingerprint.h rename to src/ML-RANN/rann_fingerprint.h diff --git a/src/USER-RANN/rann_fingerprint_bond.cpp b/src/ML-RANN/rann_fingerprint_bond.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint_bond.cpp rename to src/ML-RANN/rann_fingerprint_bond.cpp diff --git a/src/USER-RANN/rann_fingerprint_bond.h b/src/ML-RANN/rann_fingerprint_bond.h similarity index 100% rename from src/USER-RANN/rann_fingerprint_bond.h rename to src/ML-RANN/rann_fingerprint_bond.h diff --git a/src/USER-RANN/rann_fingerprint_bondscreened.cpp b/src/ML-RANN/rann_fingerprint_bondscreened.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint_bondscreened.cpp rename to src/ML-RANN/rann_fingerprint_bondscreened.cpp diff --git a/src/USER-RANN/rann_fingerprint_bondscreened.h b/src/ML-RANN/rann_fingerprint_bondscreened.h similarity index 100% rename from src/USER-RANN/rann_fingerprint_bondscreened.h rename to src/ML-RANN/rann_fingerprint_bondscreened.h diff --git a/src/USER-RANN/rann_fingerprint_bondscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint_bondscreenedspin.cpp rename to src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp diff --git a/src/USER-RANN/rann_fingerprint_bondscreenedspin.h b/src/ML-RANN/rann_fingerprint_bondscreenedspin.h similarity index 100% rename from src/USER-RANN/rann_fingerprint_bondscreenedspin.h rename to src/ML-RANN/rann_fingerprint_bondscreenedspin.h diff --git a/src/USER-RANN/rann_fingerprint_bondspin.cpp b/src/ML-RANN/rann_fingerprint_bondspin.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint_bondspin.cpp rename to src/ML-RANN/rann_fingerprint_bondspin.cpp diff --git a/src/USER-RANN/rann_fingerprint_bondspin.h b/src/ML-RANN/rann_fingerprint_bondspin.h similarity index 100% rename from src/USER-RANN/rann_fingerprint_bondspin.h rename to src/ML-RANN/rann_fingerprint_bondspin.h diff --git a/src/USER-RANN/rann_fingerprint_radial.cpp b/src/ML-RANN/rann_fingerprint_radial.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint_radial.cpp rename to src/ML-RANN/rann_fingerprint_radial.cpp diff --git a/src/USER-RANN/rann_fingerprint_radial.h b/src/ML-RANN/rann_fingerprint_radial.h similarity index 100% rename from src/USER-RANN/rann_fingerprint_radial.h rename to src/ML-RANN/rann_fingerprint_radial.h diff --git a/src/USER-RANN/rann_fingerprint_radialscreened.cpp b/src/ML-RANN/rann_fingerprint_radialscreened.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint_radialscreened.cpp rename to src/ML-RANN/rann_fingerprint_radialscreened.cpp diff --git a/src/USER-RANN/rann_fingerprint_radialscreened.h b/src/ML-RANN/rann_fingerprint_radialscreened.h similarity index 100% rename from src/USER-RANN/rann_fingerprint_radialscreened.h rename to src/ML-RANN/rann_fingerprint_radialscreened.h diff --git a/src/USER-RANN/rann_fingerprint_radialscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint_radialscreenedspin.cpp rename to src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp diff --git a/src/USER-RANN/rann_fingerprint_radialscreenedspin.h b/src/ML-RANN/rann_fingerprint_radialscreenedspin.h similarity index 100% rename from src/USER-RANN/rann_fingerprint_radialscreenedspin.h rename to src/ML-RANN/rann_fingerprint_radialscreenedspin.h diff --git a/src/USER-RANN/rann_fingerprint_radialspin.cpp b/src/ML-RANN/rann_fingerprint_radialspin.cpp similarity index 100% rename from src/USER-RANN/rann_fingerprint_radialspin.cpp rename to src/ML-RANN/rann_fingerprint_radialspin.cpp diff --git a/src/USER-RANN/rann_fingerprint_radialspin.h b/src/ML-RANN/rann_fingerprint_radialspin.h similarity index 100% rename from src/USER-RANN/rann_fingerprint_radialspin.h rename to src/ML-RANN/rann_fingerprint_radialspin.h diff --git a/src/Makefile b/src/Makefile index bab09e9f1d..5e3d1bba4d 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 user-meamc user-mesodpd user-mesont user-mgpt user-misc \ user-mofff user-molfile user-netcdf user-omp user-phonon \ ml-pace user-plumed user-ptm user-qmmm user-qtb ml-quip \ - user-rann user-reaction user-reaxc user-scafacos user-smd user-smtbq \ + ml-rann user-reaction user-reaxc user-scafacos user-smd 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 \