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lammps/src
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Giacomo Fiorin 85a5cab663 Update Colvars library to version 2018-10-16
2018-11-02 17:45:20 -04:00
..
ASPHERE
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
BODY
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
CLASS2
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
COLLOID
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
COMPRESS
port dump_modify maxfiles option to COMPRESS and MPIIO package
2018-05-10 23:44:27 -04:00
CORESHELL
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
DEPEND
Fix more typos in src files
2017-03-07 00:55:01 -05:00
DIPOLE
Merge pull request #926 from ndtrung81/gpu-updates
2018-06-13 12:57:01 -06:00
GPU
port kspace refactor to GPU and KOKKOS package
2018-10-19 15:47:00 -04:00
GRANULAR
Merge branch 'master' of github.com:lammps/lammps into granular-kokkos
2018-10-10 10:43:54 -06:00
KIM
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
KOKKOS
Merge pull request #1165 from akohlmey/refactor-kspace-base-class
2018-10-23 10:35:12 -04:00
KSPACE
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -04:00
LATTE
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
MAKE
Changes to intel Makefiles to make use of MKL consistent.
2018-10-11 05:46:40 -07:00
MANYBODY
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
MC
Fixed sign error on mu for semigrand variant
2018-10-02 16:56:27 -06:00
MEAM
warn more loudly about REAX and MEAM going away soon
2018-09-18 22:13:17 -04:00
MESSAGE
Fixes a bug in pair_morse_smooth_linear where the cutoff was not properly initialized.
2018-09-05 11:27:10 -04:00
MISC
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
MOLECULE
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
MPIIO
Merge pull request #907 from akohlmey/dump_maxfile
2018-05-12 12:59:33 -06:00
MSCG
remove dead code and fix compilation for fix mscg
2018-05-07 07:23:29 -04:00
OPT
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
PERI
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
POEMS
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
PYTHON
jive src headers with doc page entries and example scripts
2018-09-25 10:50:43 -06:00
QEQ
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
REAX
warn more loudly about REAX and MEAM going away soon
2018-09-18 22:13:17 -04:00
REPLICA
final pass at sprintf() buffer overflow prevention. also fix typo in previous commit
2018-09-06 12:00:04 -04:00
RIGID
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
SHOCK
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
SNAP
Fixed a segfault introduced by memory-leak fix
2018-10-10 17:24:14 -06:00
SPIN
jive src headers with doc page entries and example scripts
2018-09-25 10:50:43 -06:00
SRD
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
STUBS
add support for MPI_Request_free() to MPI STUBS library
2017-03-17 11:40:09 -04:00
USER-ATC
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
USER-AWPMD
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
USER-BOCS
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
USER-CGDNA
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
USER-CGSDK
rename define to better fit LAMMPS' logic
2018-08-28 15:19:07 -04:00
USER-COLVARS
Update Colvars library to version 2018-10-16
2018-11-02 17:45:20 -04:00
USER-DIFFRACTION
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
USER-DPD
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
USER-DRUDE
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
USER-EFF
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
USER-FEP
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
USER-H5MD
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
USER-INTEL
fix bug reported in issue #1173
2018-10-23 11:58:00 -04:00
USER-LB
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
USER-MANIFOLD
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
USER-MEAMC
Fully zero-init MEAM data structure
2018-09-25 14:19:26 +02:00
USER-MESO
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
USER-MGPT
Fix misc. warnings (#1076)
2018-08-24 14:58:28 -06:00
USER-MISC
add option to update all atoms' atomic charges
2018-10-30 22:11:52 -06:00
USER-MOFFF
Fix misc. warnings (#1076)
2018-08-24 14:58:28 -06:00
USER-MOLFILE
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
USER-NETCDF
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
USER-OMP
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -04:00
USER-PHONON
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
USER-PTM
resolve portability issues to windows w.r.t. fixed width integer types
2018-10-16 13:49:06 -04:00
USER-QMMM
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
USER-QTB
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
USER-QUIP
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
USER-REAXC
more fixes for potential buffer overflows by using snprintf() instead of sprintf()
2018-09-06 11:32:44 -04:00
USER-SCAFACOS
refactor kspace style in USER-SCAFACOS and fix uninitialized handle bug
2018-10-19 15:32:29 -04:00
USER-SMD
Fix compile error with copysign function
2018-10-10 14:19:23 -06:00
USER-SMTBQ
final pass at sprintf() buffer overflow prevention. also fix typo in previous commit
2018-09-06 12:00:04 -04:00
USER-SPH
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
USER-TALLY
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
USER-UEF
final pass at sprintf() buffer overflow prevention. also fix typo in previous commit
2018-09-06 12:00:04 -04:00
USER-VTK
dump vtk also works with VTK version 8.
2018-07-03 11:33:55 -04:00
VORONOI
use forward declarations for better namespace hygiene
2018-10-30 00:33:51 -04:00
.gitignore
Add missing files to .gitignore
2018-10-10 14:18:00 -06:00
accelerator_kokkos.h
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
accelerator_omp.h
Fix USER-OMP compilation with CMake
2018-08-27 22:11:15 -04:00
angle_deprecated.cpp
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
angle_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
angle_hybrid.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
angle_hybrid.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
angle_zero.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
angle_zero.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
angle.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
angle.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_map.cpp
Kokkos doesn't yet support map_style hash, so use may_style array by default if Kokkos is enabled
2018-06-08 09:38:16 -06:00
atom_map.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
atom_masks.h
Updates to Kokkos files
2016-12-15 11:18:50 -07:00
atom_vec_atomic.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_vec_atomic.h
…
atom_vec_body.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
atom_vec_body.h
whitespace cleanup
2018-03-15 21:57:45 -04:00
atom_vec_charge.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_vec_charge.h
…
atom_vec_ellipsoid.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_vec_ellipsoid.h
remove executable permissions on non-executables and non-scripts
2016-09-08 14:45:07 -04:00
atom_vec_hybrid.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_vec_hybrid.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_vec_line.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_vec_line.h
…
atom_vec_sphere.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_vec_sphere.h
…
atom_vec_tri.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom_vec_tri.h
Fix typos in src files
2017-03-05 21:03:40 -05:00
atom_vec.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
atom_vec.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
atom.cpp
Fixes a bug in pair_morse_smooth_linear where the cutoff was not properly initialized.
2018-09-05 11:27:10 -04:00
atom.h
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
balance.cpp
change zero-size shrink box to original box
2018-08-09 08:50:11 -06:00
balance.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
body.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
body.h
…
bond_deprecated.cpp
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
bond_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
bond_hybrid.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
bond_hybrid.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
bond_zero.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
bond_zero.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
bond.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
bond.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
change_box.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
change_box.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
citeme.cpp
…
citeme.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
comm_brick.cpp
silence compiler warnings about initialization order and unused args
2018-10-31 00:34:58 -04:00
comm_brick.h
bond/react: efficient competing reactions
2018-09-04 22:06:49 -06:00
comm_tiled.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
comm_tiled.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
comm.cpp
move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
2018-05-10 00:50:20 -04:00
comm.h
bond/react: efficient competing reactions
2018-09-04 22:06:49 -06:00
compute_adf.cpp
silence compiler warnings about initialization order and unused args
2018-10-31 00:34:58 -04:00
compute_adf.h
Creatd new compute ADF for angular distribution function
2018-10-19 18:36:11 -06:00
compute_aggregate_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_aggregate_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_angle_local.cpp
silence warning about initialization order
2018-10-31 00:17:17 -04:00
compute_angle_local.h
add variable option to compute bond/angle/dihedral local
2018-09-04 14:48:44 -06:00
compute_angle.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_angle.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_angmom_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_angmom_chunk.h
…
compute_bond_local.cpp
silence compiler warnings about initialization order and unused args
2018-10-31 00:34:58 -04:00
compute_bond_local.h
add variable option to compute bond/angle/dihedral local
2018-09-04 14:48:44 -06:00
compute_bond.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_bond.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_centro_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_centro_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_chunk_atom.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_chunk_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_chunk_spread_atom.cpp
avoid class initialization order warnings
2018-09-10 22:32:56 -04:00
compute_chunk_spread_atom.h
avoid class initialization order warnings
2018-09-10 22:32:56 -04:00
compute_cluster_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_cluster_atom.h
add new compute fragment/atom
2017-08-18 19:07:32 -04:00
compute_cna_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_cna_atom.h
Fix typos in src files
2017-03-05 21:03:40 -05:00
compute_com_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_com_chunk.h
…
compute_com.cpp
…
compute_com.h
…
compute_contact_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_contact_atom.h
Fix typos in src files
2017-03-05 21:03:40 -05:00
compute_coord_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_coord_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_deprecated.cpp
add DEPRECATED compute style
2018-10-17 16:05:10 -04:00
compute_deprecated.h
add DEPRECATED compute style
2018-10-17 16:05:10 -04:00
compute_dihedral_local.cpp
silence compiler warnings about initialization order and unused args
2018-10-31 00:34:58 -04:00
compute_dihedral_local.h
add variable option to compute bond/angle/dihedral local
2018-09-04 14:48:44 -06:00
compute_dihedral.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_dihedral.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_dipole_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_dipole_chunk.h
…
compute_displace_atom.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_displace_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_erotate_sphere_atom.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_erotate_sphere_atom.h
…
compute_erotate_sphere.cpp
…
compute_erotate_sphere.h
…
compute_fragment_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_fragment_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_global_atom.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_global_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_group_group.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_group_group.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_gyration_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_gyration_chunk.h
…
compute_gyration.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_gyration.h
…
compute_heat_flux.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_heat_flux.h
…
compute_hexorder_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_hexorder_atom.h
Fix typos in src files
2017-03-05 21:03:40 -05:00
compute_improper_local.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_improper_local.h
added functionity to lib interface
2016-12-13 16:22:17 -07:00
compute_improper.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_improper.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_inertia_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_inertia_chunk.h
…
compute_ke_atom.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_ke_atom.h
…
compute_ke.cpp
…
compute_ke.h
…
compute_msd_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_msd_chunk.h
…
compute_msd.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_msd.h
…
compute_omega_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_omega_chunk.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_orientorder_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_orientorder_atom.h
replace leading tabs
2018-03-16 12:34:33 -04:00
compute_pair_local.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_pair_local.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_pair.cpp
fix stupid typo
2018-10-08 17:26:21 +02:00
compute_pair.h
Extend compute pair to handle multiple instances of a given pair style
2018-10-05 20:34:12 +02:00
compute_pe_atom.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_pe_atom.h
remove executable permissions on non-executables and non-scripts
2016-09-08 14:45:07 -04:00
compute_pe.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_pe.h
…
compute_pressure.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_pressure.h
initial import of adapted gREM code by David Stelter and Edyta Malolepsza
2016-11-13 18:44:10 -05:00
compute_property_atom.cpp
Merge from lammps master
2018-05-21 16:06:53 -06:00
compute_property_atom.h
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
compute_property_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_property_chunk.h
Fix typos in src files
2017-03-05 21:03:40 -05:00
compute_property_local.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_property_local.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_rdf.cpp
Added compute_rdf.cpp
2018-10-19 18:43:04 -06:00
compute_rdf.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_reduce_chunk.cpp
avoid class initialization order warnings
2018-09-10 22:32:56 -04:00
compute_reduce_chunk.h
2 new computes: chunk/spread/atom and reduce/chunk
2018-08-31 13:44:49 -06:00
compute_reduce_region.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_reduce_region.h
…
compute_reduce.cpp
2 new computes: chunk/spread/atom and reduce/chunk
2018-08-31 13:44:49 -06:00
compute_reduce.h
…
compute_slice.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_slice.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
compute_stress_atom.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_stress_atom.h
…
compute_temp_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_temp_chunk.h
…
compute_temp_com.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_temp_com.h
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
compute_temp_deform.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_temp_deform.h
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
compute_temp_partial.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_temp_partial.h
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
compute_temp_profile.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_temp_profile.h
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
compute_temp_ramp.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_temp_ramp.h
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
compute_temp_region.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
compute_temp_region.h
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
compute_temp_sphere.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_temp_sphere.h
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
compute_temp.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_temp.h
…
compute_torque_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_torque_chunk.h
…
compute_vacf.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_vacf.h
remove executable permissions on non-executables and non-scripts
2016-09-08 14:45:07 -04:00
compute_vcm_chunk.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_vcm_chunk.h
…
compute.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute.h
new dump_modify refresh and compute displace/atom refresh commands for incremental dump files
2018-03-27 14:37:04 -06:00
create_atoms.cpp
bug fix for create_atoms single remap and triclinic
2018-10-18 11:22:51 -06:00
create_atoms.h
Fix typos in src files
2017-03-05 21:03:40 -05:00
create_bonds.cpp
port bugfix for single/bond to single/angle and single/dihedral
2018-05-04 00:32:13 -04:00
create_bonds.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
create_box.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
create_box.h
…
delete_atoms.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
delete_atoms.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
delete_bonds.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
delete_bonds.h
…
Depend.sh
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
deprecated.cpp
silence compiler warnings about initialization order and unused args
2018-10-31 00:34:58 -04:00
deprecated.h
make default style name for deprecated styles uppercase, so it is considered internal
2018-10-17 16:04:52 -04:00
dihedral_deprecated.cpp
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
dihedral_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
dihedral_hybrid.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
dihedral_hybrid.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
dihedral_zero.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
dihedral_zero.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
dihedral.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
dihedral.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
displace_atoms.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
displace_atoms.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
domain.cpp
fix triclinic rounding bug for lib interface as well
2018-10-19 15:27:38 -06:00
domain.h
Fixes a bug in pair_morse_smooth_linear where the cutoff was not properly initialized.
2018-09-05 11:27:10 -04:00
dump_atom.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
dump_atom.h
…
dump_cfg.cpp
move enum{INT,DOUBLE,STRING,BIGINT}; to Dump class in dump.h
2018-05-10 01:09:04 -04:00
dump_cfg.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
dump_custom.cpp
Fix logic warnings (#1076)
2018-08-23 10:08:36 -06:00
dump_custom.h
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
dump_dcd.cpp
revert <cinttypes> back to <inttypes.h> as the former seems to require C++-11
2018-04-27 18:39:11 -04:00
dump_dcd.h
…
dump_deprecated.cpp
add deprecated dump and region styles
2018-10-17 18:13:12 -04:00
dump_deprecated.h
add deprecated dump and region styles
2018-10-17 18:13:12 -04:00
dump_image.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
dump_image.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
dump_local.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
dump_local.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
dump_movie.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
dump_movie.h
…
dump_xyz.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
dump_xyz.h
…
dump.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
dump.h
Merge pull request #907 from akohlmey/dump_maxfile
2018-05-12 12:59:33 -06:00
error.cpp
Avoid buffer overflow during errors with long filenames
2018-09-05 21:39:09 -04:00
error.h
Make exceptions control flow and functions optional
2016-09-16 18:57:37 -04:00
exceptions.h
Make exceptions control flow and functions optional
2016-09-16 18:57:37 -04:00
finish.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
finish.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_adapt.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_adapt.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_addforce.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_addforce.h
Fix typos in src files
2017-03-05 21:03:40 -05:00
fix_ave_atom.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_ave_atom.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_ave_chunk.cpp
Merge pull request #1108 from akohlmey/fix-sprintf-buffer-overflows
2018-09-18 16:57:10 -04:00
fix_ave_chunk.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_ave_correlate.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
fix_ave_correlate.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_ave_histo_weight.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_ave_histo_weight.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_ave_histo.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
fix_ave_histo.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_ave_time.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
fix_ave_time.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_aveforce.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_aveforce.h
…
fix_balance.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_balance.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_box_relax.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_box_relax.h
…
fix_controller.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_controller.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_deform.cpp
move enum{NO_REMAP,X_REMAP,V_REMAP} to Domain class in domain.h
2018-05-10 00:20:10 -04:00
fix_deform.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_deprecated.cpp
make default style name for deprecated styles uppercase, so it is considered internal
2018-10-17 16:04:52 -04:00
fix_deprecated.h
make default style name for deprecated styles uppercase, so it is considered internal
2018-10-17 16:04:52 -04:00
fix_drag.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_drag.h
…
fix_dt_reset.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_dt_reset.h
Limit atom energy change in fix dt/reset
2018-05-28 10:57:40 +03:00
fix_enforce2d.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
fix_enforce2d.h
Forgot to include change in fix_enforce2d to access fixlist in kokkos port.
2018-06-29 11:58:27 -04:00
fix_external.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_external.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_gravity.cpp
Merge branch 'master' of github.com:lammps/lammps into granular-kokkos
2018-10-10 10:43:54 -06:00
fix_gravity.h
Porting fix gravity to Kokkos.
2018-07-03 11:21:54 -04:00
fix_group.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_group.h
add extract to fix_group
2018-04-24 22:53:54 -06:00
fix_halt.cpp
use min_post_force() method to hook fix halt into minimization
2018-10-19 14:08:25 -04:00
fix_halt.h
use min_post_force() method to hook fix halt into minimization
2018-10-19 14:08:25 -04:00
fix_heat.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_heat.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_indent.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_indent.h
…
fix_langevin.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_langevin.h
replace leading tabs
2018-03-16 12:34:33 -04:00
fix_lineforce.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_lineforce.h
…
fix_minimize.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_minimize.h
…
fix_momentum.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_momentum.h
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
2017-03-23 15:31:27 -06:00
fix_move.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_move.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_neigh_history.cpp
Merge branch 'master' of github.com:lammps/lammps into granular-kokkos
2018-10-10 10:43:54 -06:00
fix_neigh_history.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_nh_sphere.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_nh_sphere.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_nh.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_nh.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_nph_sphere.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_nph_sphere.h
…
fix_nph.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_nph.h
…
fix_npt_sphere.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_npt_sphere.h
…
fix_npt.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_npt.h
…
fix_nve_limit.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_nve_limit.h
…
fix_nve_noforce.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_nve_noforce.h
…
fix_nve_sphere.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_nve_sphere.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_nve.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_nve.h
…
fix_nvt_sllod.cpp
move enum{NO_REMAP,X_REMAP,V_REMAP} to Domain class in domain.h
2018-05-10 00:20:10 -04:00
fix_nvt_sllod.h
…
fix_nvt_sphere.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_nvt_sphere.h
…
fix_nvt.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_nvt.h
…
fix_planeforce.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_planeforce.h
…
fix_press_berendsen.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_press_berendsen.h
…
fix_print.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
fix_print.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_property_atom.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
fix_property_atom.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_read_restart.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_read_restart.h
…
fix_recenter.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_recenter.h
…
fix_respa.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_respa.h
…
fix_restrain.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_restrain.h
forgot to reduce energies
2018-05-08 10:46:41 +02:00
fix_setforce.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_setforce.h
…
fix_spring_chunk.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_spring_chunk.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_spring_rg.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_spring_rg.h
…
fix_spring_self.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_spring_self.h
…
fix_spring.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_spring.h
…
fix_store_force.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_store_force.h
…
fix_store_state.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_store_state.h
…
fix_store.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_store.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_temp_berendsen.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_temp_berendsen.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_temp_csld.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_temp_csld.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_temp_csvr.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_temp_csvr.h
…
fix_temp_rescale.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_temp_rescale.h
…
fix_tmd.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
fix_tmd.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_vector.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_vector.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_viscous.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_viscous.h
…
fix_wall_harmonic.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_wall_lj93.h
Adding fix_wall_lj93_kokkos
2017-03-02 14:02:49 -07:00
fix_wall_lj126.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_wall_lj1043.h
…
fix_wall_reflect.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_wall_reflect.h
…
fix_wall_region.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_wall_region.h
import changes to various fixes by aidan to include virial contributions
2017-09-11 22:24:06 -04:00
fix_wall.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
fix_wall.h
…
fix.cpp
make certain that *_freq flags are initialized. use -1 instead of 0 to avoid division by zero
2018-09-10 22:47:45 -04:00
fix.h
Moved some stuff around.
2017-10-26 12:25:55 -04:00
force.cpp
split kspace style constructor into plain constructor and settings() method
2018-10-18 16:30:45 -04:00
force.h
split kspace style constructor into plain constructor and settings() method
2018-10-18 16:30:45 -04:00
group.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
group.h
enable more correct natoms computation when atoms are lost
2018-08-07 15:05:07 -06:00
image.cpp
Use LMP_UNUSED_PARAM macro instead of existing workarounds
2018-08-27 22:36:38 -04:00
image.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
imbalance_group.cpp
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
imbalance_group.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance_neigh.cpp
remove trailing whitespace
2018-03-16 12:37:27 -04:00
imbalance_neigh.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance_store.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
imbalance_store.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance_time.cpp
remove trailing whitespace
2018-03-16 12:37:27 -04:00
imbalance_time.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance_var.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
imbalance_var.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
imbalance.cpp
new verion of balance weighting
2016-09-23 14:37:53 -06:00
imbalance.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
improper_deprecated.cpp
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
improper_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
improper_hybrid.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
improper_hybrid.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
improper_zero.cpp
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
improper_zero.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
improper.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
improper.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
info.cpp
Avoid unnecessary sorting in print_columns
2018-09-05 10:35:47 -04:00
info.h
Add library functions for accessing LAMMPS configuration
2018-06-25 23:56:18 -04:00
input.cpp
split kspace style constructor into plain constructor and settings() method
2018-10-18 16:30:45 -04:00
input.h
add a "deprecated" command style for flagging future removed commands
2018-10-05 17:23:09 +02:00
Install.sh
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
integrate.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
integrate.h
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
2018-02-22 07:53:58 -05:00
irregular.cpp
move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
2018-05-10 00:50:20 -04:00
irregular.h
make pre-processor defines for using libc's qsort() consistent
2017-06-20 17:13:42 -04:00
kspace_deprecated.cpp
fix some typos caused by trusting emacs' smart case-preserving replace too much
2018-10-19 16:11:13 -04:00
kspace_deprecated.h
fix some typos caused by trusting emacs' smart case-preserving replace too much
2018-10-19 16:11:13 -04:00
kspace.cpp
split kspace style constructor into plain constructor and settings() method
2018-10-18 16:30:45 -04:00
kspace.h
replace non-ASCII character
2018-10-19 16:01:13 -04:00
lammps.cpp
update embedded command line help summary string for new feature
2018-10-19 16:49:06 -04:00
lammps.h
Fixes a bug in pair_morse_smooth_linear where the cutoff was not properly initialized.
2018-09-05 11:27:10 -04:00
lattice.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
lattice.h
…
library.cpp
Fixes a bug in pair_morse_smooth_linear where the cutoff was not properly initialized.
2018-09-05 11:27:10 -04:00
library.h
resolve portability issues to windows w.r.t. fixed width integer types
2018-10-16 13:49:06 -04:00
lmptype.h
apply fix for merge sort from issue #1163 by @jtfrey and re-enable it
2018-10-23 08:57:33 -04:00
lmpwindows.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
main.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
Make.sh
refactor the gathering of compile time settings after discussion with @sjplimp
2018-06-20 17:23:37 -04:00
Makefile
Makefile fix from the mailing list
2018-10-10 14:18:24 -06:00
Makefile.list
remove pair_zhou from Makefile.list
2017-03-18 20:48:49 -04:00
Makefile.package.empty
…
Makefile.package.settings.empty
…
math_complex.h
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
math_const.h
comm tiled bug fix
2016-09-16 10:31:52 -06:00
math_extra.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
math_extra.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
math_special.cpp
revert <cstdint> back to <stdint.h> as the former seems to require C++-11
2018-04-27 18:25:30 -04:00
math_special.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
math_vector.h
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
memory.cpp
Adding full hybrid support to USER-INTEL package and fixing bug with EAM parameter initialization.
2018-10-11 05:12:00 -07:00
memory.h
Fix unused parameters in memory.h (#1076)
2018-08-23 09:20:02 -06:00
mergesort.h
apply fix for merge sort from issue #1163 by @jtfrey and re-enable it
2018-10-23 08:57:33 -04:00
min_cg.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
min_cg.h
…
min_fire.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
min_fire.h
…
min_hftn.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
min_hftn.h
…
min_linesearch.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
min_linesearch.h
…
min_quickmin.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
min_quickmin.h
…
min_sd.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
min_sd.h
…
min.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
min.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
minimize.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
minimize.h
…
modify.cpp
reorder operations in init() to fix a bug with compute chunk/atom deleting a fix
2018-10-25 08:23:10 -06:00
modify.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
molecule.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
molecule.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
mpiio.h
…
my_page.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
my_pool_chunk.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
nbin_standard.cpp
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
nbin_standard.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
nbin.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
nbin.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
neigh_list.cpp
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
neigh_list.h
Remove the now unused AIRct_ssa[] array from the NeighList class.
2017-11-03 13:42:36 -05:00
neigh_request.cpp
remove faulty line of code, left in by accident
2018-01-16 14:10:46 -05:00
neigh_request.h
whitespace cleanup
2018-03-15 21:57:45 -04:00
neighbor.cpp
replace fixed buffer sprintf() with straight fprintf()
2018-09-06 09:57:10 -04:00
neighbor.h
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
npair_copy.cpp
Moved some stuff around.
2017-10-26 12:25:55 -04:00
npair_copy.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
npair_full_bin_atomonly.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_full_bin_atomonly.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_full_bin_ghost.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_full_bin_ghost.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_full_bin.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_full_bin.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_full_multi.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_full_multi.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_full_nsq_ghost.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
npair_full_nsq_ghost.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_full_nsq.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
npair_full_nsq.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_bin_atomonly_newton.cpp
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
npair_half_bin_atomonly_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_bin_newtoff_ghost.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_half_bin_newtoff_ghost.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_bin_newtoff.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_half_bin_newtoff.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_bin_newton_tri.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_half_bin_newton_tri.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_bin_newton.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_half_bin_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_multi_newtoff.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_half_multi_newtoff.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_multi_newton_tri.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_half_multi_newton_tri.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_multi_newton.cpp
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
npair_half_multi_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_nsq_newtoff_ghost.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
npair_half_nsq_newtoff_ghost.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_nsq_newtoff.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
npair_half_nsq_newtoff.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_nsq_newton.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
npair_half_nsq_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_respa_bin_newtoff.cpp
Moved some stuff around.
2017-10-26 12:25:55 -04:00
npair_half_respa_bin_newtoff.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_respa_bin_newton_tri.cpp
Moved some stuff around.
2017-10-26 12:25:55 -04:00
npair_half_respa_bin_newton_tri.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_respa_bin_newton.cpp
Moved some stuff around.
2017-10-26 12:25:55 -04:00
npair_half_respa_bin_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_respa_nsq_newtoff.cpp
Moved some stuff around.
2017-10-26 12:25:55 -04:00
npair_half_respa_nsq_newtoff.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_respa_nsq_newton.cpp
Moved some stuff around.
2017-10-26 12:25:55 -04:00
npair_half_respa_nsq_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_size_bin_newtoff.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair_half_size_bin_newtoff.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_size_bin_newton_tri.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair_half_size_bin_newton_tri.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_size_bin_newton.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair_half_size_bin_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_size_nsq_newtoff.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair_half_size_nsq_newtoff.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_half_size_nsq_newton.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair_half_size_nsq_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_halffull_newtoff.cpp
Tweak to npair_halffull_newtoff.cpp
2018-01-16 16:43:25 -07:00
npair_halffull_newtoff.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_halffull_newton.cpp
Only include ghosts for newton off, since this style exists as a standalone build, but the newton on method doesn't
2018-01-12 16:10:42 -07:00
npair_halffull_newton.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_skip_respa.cpp
Moved some stuff around.
2017-10-26 12:25:55 -04:00
npair_skip_respa.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_skip_size_off2on_oneside.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair_skip_size_off2on_oneside.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_skip_size_off2on.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair_skip_size_off2on.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_skip_size.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair_skip_size.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair_skip.cpp
new SNAP potential for W
2017-02-21 15:49:21 -07:00
npair_skip.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
npair.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
npair.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
nstencil_full_bin_2d.cpp
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_full_bin_2d.h
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_full_bin_3d.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_full_bin_3d.h
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_full_ghost_bin_2d.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_full_ghost_bin_2d.h
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_full_ghost_bin_3d.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_full_ghost_bin_3d.h
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_full_multi_2d.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_full_multi_2d.h
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_full_multi_3d.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_full_multi_3d.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_bin_2d_newtoff.cpp
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_half_bin_2d_newtoff.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_bin_2d_newton_tri.cpp
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_half_bin_2d_newton_tri.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_bin_2d_newton.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_bin_2d_newton.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_bin_3d_newtoff.cpp
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_half_bin_3d_newtoff.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_bin_3d_newton_tri.cpp
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_half_bin_3d_newton_tri.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_bin_3d_newton.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_bin_3d_newton.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_ghost_bin_2d_newtoff.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_ghost_bin_2d_newtoff.h
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_half_ghost_bin_3d_newtoff.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_ghost_bin_3d_newtoff.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_2d_newtoff.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_2d_newtoff.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_2d_newton_tri.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_2d_newton_tri.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_2d_newton.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_2d_newton.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_3d_newtoff.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_3d_newtoff.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_3d_newton_tri.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_3d_newton_tri.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_3d_newton.cpp
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil_half_multi_3d_newton.h
new neighbor list changes
2016-09-07 13:42:58 -06:00
nstencil.cpp
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
nstencil.h
USER-DPD: SSA with Kokkos: make stencil's sx, sy, sz variables public
2017-02-22 15:08:21 -05:00
ntopo_angle_all.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_angle_all.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_angle_partial.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_angle_partial.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_angle_template.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_angle_template.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_bond_all.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_bond_all.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_bond_partial.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_bond_partial.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_bond_template.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_bond_template.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_dihedral_all.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_dihedral_all.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_dihedral_partial.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_dihedral_partial.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_dihedral_template.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_dihedral_template.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_improper_all.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_improper_all.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_improper_partial.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_improper_partial.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo_improper_template.cpp
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
ntopo_improper_template.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
ntopo.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
ntopo.h
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
output.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
output.h
fix gcmc updates from Aidan, trimming of output for replica commands
2017-04-11 08:35:09 -06:00
pack.h
more changes to doc pages and CMakeLists.txt
2018-08-14 15:44:25 -06:00
Package.sh
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
pair_beck.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_beck.h
…
pair_born_coul_dsf.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_born_coul_dsf.h
pair style born/coul/dsf added with its coreshell version
2016-11-08 11:32:38 +01:00
pair_born_coul_wolf.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_born_coul_wolf.h
…
pair_born.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_born.h
…
pair_buck_coul_cut.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_buck_coul_cut.h
…
pair_buck.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_buck.h
…
pair_coul_cut.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_coul_cut.h
…
pair_coul_debye.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_coul_debye.h
…
pair_coul_dsf.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
pair_coul_streitz.h
replace leading tabs
2018-03-16 12:34:33 -04:00
pair_coul_wolf.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_coul_wolf.h
…
pair_deprecated.cpp
make default style name for deprecated styles uppercase, so it is considered internal
2018-10-17 16:04:52 -04:00
pair_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
pair_dpd_tstat.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_dpd_tstat.h
…
pair_dpd.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_dpd.h
…
pair_gauss.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_gauss.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair_hybrid_overlay.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_hybrid_overlay.h
Merge branch 'master' into USER-DPD_kokkos as of patch 21Feb17
2017-02-22 11:29:01 -05:00
pair_hybrid.cpp
don't allow hybrid/overlay as hybrid substyle as well
2018-10-04 12:18:01 +02:00
pair_hybrid.h
pair style deprecated now functional and compatible with hybrid pair styles
2018-10-04 12:18:28 +02:00
pair_lj96_cut.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_lj96_cut.h
Moved some stuff around.
2017-10-26 12:25:55 -04:00
pair_lj_cubic.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_lj_cubic.h
…
pair_lj_cut_coul_cut.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut_coul_debye.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_lj_cut_coul_debye.h
…
pair_lj_cut_coul_dsf.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_lj_cut_coul_wolf.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair_lj_cut.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_lj_cut.h
Moved some stuff around.
2017-10-26 12:25:55 -04:00
pair_lj_expand.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_lj_gromacs_coul_gromacs.h
…
pair_lj_gromacs.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_lj_gromacs.h
…
pair_lj_smooth_linear.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_lj_smooth_linear.h
alias pair style lj/sf to lj/smooth/linear and remove/update related files
2017-06-06 17:26:06 -04:00
pair_lj_smooth.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_lj_smooth.h
…
pair_mie_cut.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_mie_cut.h
Moved some stuff around.
2017-10-26 12:25:55 -04:00
pair_morse.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_morse.h
remove trailing whitespace
2018-03-16 12:37:27 -04:00
pair_soft.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_soft.h
…
pair_table.cpp
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
pair_table.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair_ufm.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_ufm.h
whitespace cleanup
2018-03-15 21:57:45 -04:00
pair_yukawa.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_yukawa.h
Undid the removal of rad in pair_yukawa.
2017-11-17 15:07:59 -05:00
pair_zbl.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair_zbl.h
Add Kokkos versions of pair_style snap and zbl
2018-01-09 17:03:49 -07:00
pair_zero.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
pair_zero.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
pair.h
Adding full hybrid support to USER-INTEL package and fixing bug with EAM parameter initialization.
2018-10-11 05:12:00 -07:00
pointers.h
Make memory_kokkos its own class
2017-12-01 09:13:31 -07:00
procmap.cpp
fix bug in procmap Comm::MULTIPLE import
2018-05-10 00:02:12 -04:00
procmap.h
…
Purge.list
add recently renamed file to purge list
2018-09-27 07:28:44 -04:00
python.cpp
implement functions to execute arbitrary python code from strings or files and recast the python source keyword through using them.
2017-05-11 22:39:08 -04:00
python.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
random_mars.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
random_mars.h
…
random_park.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
random_park.h
…
rcb.cpp
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
rcb.h
whitespace cleanup
2018-03-15 21:57:45 -04:00
read_data.cpp
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
read_data.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
read_dump.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
read_dump.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
read_restart.cpp
modify restart changes, so it stays backward compatible and does not result in unexpected behavior when reading old restarts. also use consistent naming conventions for enum entries
2018-10-05 09:47:47 +02:00
read_restart.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
reader_native.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
reader_native.h
…
reader_xyz.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
reader_xyz.h
…
reader.cpp
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
reader.h
…
region_block.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
region_block.h
new fix wall/gran/region command, REBO bug fix, new example log files
2016-10-06 15:47:41 -06:00
region_cone.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
region_cone.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
region_cylinder.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
region_cylinder.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
region_deprecated.cpp
add deprecated dump and region styles
2018-10-17 18:13:12 -04:00
region_deprecated.h
add deprecated dump and region styles
2018-10-17 18:13:12 -04:00
region_intersect.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
region_intersect.h
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting
2016-10-13 16:55:53 -06:00
region_plane.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
region_plane.h
…
region_prism.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
region_prism.h
new fix wall/gran/region command, REBO bug fix, new example log files
2016-10-06 15:47:41 -06:00
region_sphere.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
region_sphere.h
Spelling fixes in source files
2017-03-05 18:30:39 -05:00
region_union.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
region_union.h
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting
2016-10-13 16:55:53 -06:00
region.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
region.h
cleanup embedded or trailing tabs
2018-03-16 13:21:54 -04:00
replicate.cpp
move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
2018-05-10 00:50:20 -04:00
replicate.h
…
rerun.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
rerun.h
…
reset_ids.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
reset_ids.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
respa.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
respa.h
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
2018-02-22 07:53:58 -05:00
run.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
run.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
set.cpp
Allow 'set' command to change atom velocities
2018-07-13 23:05:44 -04:00
set.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
special.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
special.h
change ring communication API to no longer require a static variable pointing to 'this' of the caller
2017-06-14 17:01:06 -04:00
suffix.h
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
thermo.cpp
enable more correct natoms computation when atoms are lost
2018-08-07 15:05:07 -06:00
thermo.h
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
timer.cpp
revert <cstdint> back to <stdint.h> as the former seems to require C++-11
2018-04-27 18:25:30 -04:00
timer.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
universe.cpp
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
universe.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
update.cpp
bug fix for compute cluster/atom when computing values used to update a dynamic group
2018-08-08 09:31:16 -06:00
update.h
bug fix for compute cluster/atom when computing values used to update a dynamic group
2018-08-08 09:31:16 -06:00
variable.cpp
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
variable.h
Variable style 'string' substitutes variables in definition
2018-06-14 13:10:08 +02:00
velocity.cpp
Fix more unused parameter warnings (#1076)
2018-08-23 12:22:44 -06:00
velocity.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
verlet.cpp
remove redundant statement
2018-06-18 16:50:24 -04:00
verlet.h
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
2018-02-22 07:53:58 -05:00
version.h
patch 24Oct2018
2018-10-23 11:03:51 -04:00
write_coeff.cpp
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
write_coeff.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
write_data.cpp
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
write_data.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
write_dump.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
write_dump.h
…
write_restart.cpp
modify restart changes, so it stays backward compatible and does not result in unexpected behavior when reading old restarts. also use consistent naming conventions for enum entries
2018-10-05 09:47:47 +02:00
write_restart.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00