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17602b4c26fa94e02e204b3e8e85a48cecc65569
lammps/src
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Axel Kohlmeyer 17602b4c26 some more include file cleanup. 
include cstdlib where functions like atoi() are used
remove unneeded include statements from headers
2019-06-27 01:02:17 -04:00
..
ASPHERE
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
BODY
fix wrong column size assignment bug when using optional arguments in some local computes
2019-04-03 15:15:40 -04:00
CLASS2
Merge pull request #1535 from evoyiatzis/class2
2019-06-25 06:00:06 -04:00
COLLOID
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
COMPRESS
port dump_modify maxfiles option to COMPRESS and MPIIO package
2018-05-10 23:44:27 -04:00
CORESHELL
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
DEPEND
…
DIPOLE
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
2019-04-19 15:02:25 -06:00
GPU
update docs and sources and for changes in this branch
2019-05-18 15:16:10 -04:00
GRANULAR
while space and source formatting cleanup
2019-04-29 09:17:29 -04:00
KIM
silence some more compiler warnings
2019-04-06 17:23:37 -04:00
KOKKOS
Merge pull request #1507 from athomps/yarray
2019-06-17 14:13:28 -04:00
KSPACE
Code cleanup
2019-06-12 11:36:42 -06:00
LATTE
use ev_init for fixes
2019-03-13 17:50:10 +01:00
MAKE
Merge branch 'master' of github.com:lammps/lammps into gran_mods
2018-12-18 13:41:38 -07:00
MANYBODY
align USER-INTEL versions of REBO/AIREBO with MANYBODY implementation
2019-05-04 20:08:34 -04:00
MC
detect and error out when timestep was reset when restarting fixes atom/swap, gcmc, or deposit
2019-05-31 00:31:36 -04:00
MESSAGE
reduce compiler warnings
2019-04-02 23:44:00 -04:00
MISC
correct dimensionality of cut_coul property in Pair::extract()
2019-06-24 09:09:22 -04:00
MOLECULE
remove redundant call to broadcast r0
2019-06-11 19:09:23 -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
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
PERI
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
POEMS
remove trailing blanks
2018-12-01 21:38:22 -05:00
PYTHON
some more include file cleanup.
2019-06-27 01:02:17 -04:00
QEQ
make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax
2019-01-31 13:49:05 +01:00
REPLICA
remove class member name clashes. Pointers contains infile so we rename other uses to inpfile
2019-06-23 16:43:54 -04:00
RIGID
remove class member name clashes. Pointers contains infile so we rename other uses to inpfile
2019-06-23 16:43:54 -04:00
SHOCK
Fix unused params in packages (#1076)
2018-08-24 10:42:08 -06:00
SNAP
Added NULL initialization for snaptr
2019-06-21 00:26:44 -06:00
SPIN
remove class member name clashes. Pointers contains infile so we rename other uses to inpfile
2019-06-23 16:43:54 -04:00
SRD
consistent formating: replace "} else{" with "} else {"
2018-12-29 12:35:01 -05:00
STUBS
provide alternative to gettimeofday() for MSVC compilation
2019-05-29 20:13:26 -04:00
USER-ADIOS
plug small memory leak in USER-ADIOS
2019-03-01 09:37:33 -05:00
USER-ATC
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
USER-AWPMD
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
USER-BOCS
fix a memory leak in fix bocs
2019-03-07 15:11:33 -05:00
USER-CGDNA
Homogenised label of relative hbond and stk strength to conform with oxDNA literature
2019-05-02 16:48:41 +01:00
USER-CGSDK
use ev_init for angles
2019-03-13 17:51:41 +01:00
USER-COLVARS
Update Colvars library to version 2019-04-26
2019-04-30 13:46:37 -04:00
USER-DIFFRACTION
fix new[]/delete mismatches and a memory leak in USER-DIFFRACTION package
2018-12-07 05:51:02 -05:00
USER-DPD
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
USER-DRUDE
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
USER-EFF
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
USER-FEP
remove dead code
2019-06-06 20:22:08 -04:00
USER-H5MD
silence compiler warning about unused parameter
2018-11-28 22:20:42 -05:00
USER-INTEL
USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload.
2019-05-13 05:02:46 -07:00
USER-LB
fix typo
2019-06-17 07:42:18 -04:00
USER-MANIFOLD
USER-MANIFOLD: Use TAGINT_FORMAT where appropriate
2019-04-04 15:52:57 +03:00
USER-MEAMC
some more include file cleanup.
2019-06-27 01:02:17 -04:00
USER-MESO
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
USER-MGPT
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
USER-MISC
clarify template error/warning message
2019-06-16 14:47:07 -06:00
USER-MOFFF
Merge pull request #1374 from akohlmey/collected-small-fixes
2019-03-25 13:15:45 -04:00
USER-MOLFILE
dead code removal and compiler warning silencing
2019-02-13 07:42:25 -05:00
USER-NETCDF
MAINT: Replaced special character with a space.
2019-01-23 11:29:49 +01:00
USER-OMP
remove dead code
2019-05-15 14:53:51 -04:00
USER-PHONON
fix some leftover bigint conversions, groupmap construction
2019-03-13 14:05:46 +01:00
USER-PLUMED
Using force_timeout call instead of throwing error for plumed stop
2019-06-16 17:52:20 +01:00
USER-PTM
fix another windows portability issue in USER-PTM by adding missing header include
2019-04-01 08:11:22 -04:00
USER-QMMM
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
USER-QTB
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
USER-QUIP
whitespace cleanup
2019-05-29 14:42:18 -04:00
USER-REAXC
provide alternative to gettimeofday() for MSVC compilation
2019-05-29 20:13:26 -04:00
USER-SCAFACOS
use ev_init for kspace
2019-03-13 17:55:30 +01:00
USER-SDPD
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
USER-SMD
USER-SMD: Use TAGINT_FORMAT where appropriate
2019-04-04 15:53:00 +03:00
USER-SMTBQ
Merge pull request #1374 from akohlmey/collected-small-fixes
2019-03-25 13:15:45 -04:00
USER-SPH
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
USER-TALLY
Merge pull request #1518 from akohlmey/collected-small-changes
2019-06-18 16:21:41 -04:00
USER-UEF
dead code removal and compiler warning silencing
2019-02-13 07:42:25 -05:00
USER-VTK
replace faulty preprocessor logic
2018-11-09 01:08:57 -05:00
USER-YAFF
use ev_init for bonds
2019-03-13 17:54:10 +01:00
VORONOI
silence some compiler warnings
2019-04-06 17:03:40 -04:00
.gitignore
Merge pull request #1469 from julient31/pppm_spin
2019-06-12 14:50:18 -04:00
accelerator_kokkos.h
Rename Kokkos variables
2019-06-07 16:30:02 -06:00
accelerator_omp.h
Fix USER-OMP compilation with CMake
2018-08-27 22:11:15 -04:00
angle_deprecated.cpp
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
angle_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
angle_hybrid.cpp
use ev_init for angles
2019-03-13 17:51:41 +01:00
angle_hybrid.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
angle_zero.cpp
use ev_init for angles
2019-03-13 17:51:41 +01:00
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
re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp
2019-03-25 11:31:23 -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
…
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
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
atom_vec_body.h
update manual and headers for updated error message
2019-04-08 07:16:22 -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
correct cut-n-paste error
2019-02-17 15:00:04 -05:00
atom_vec_ellipsoid.h
make nlocal_bonus accessible
2019-02-17 17:14:01 -05:00
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
correct cut-n-paste error
2019-02-17 15:00:04 -05:00
atom_vec_line.h
make nlocal_bonus accessible
2019-02-17 17:14:01 -05:00
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
correct cut-n-paste error
2019-02-17 15:00:04 -05:00
atom_vec_tri.h
make nlocal_bonus accessible
2019-02-17 17:14:01 -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
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
atom.h
Merge pull request #1469 from julient31/pppm_spin
2019-06-12 14:50:18 -04:00
balance.cpp
bug fix for tiled communication at cutoffs near box size
2019-03-27 15:51:10 -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
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
bond_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
bond_hybrid.cpp
use ev_init for bonds
2019-03-13 17:54:10 +01:00
bond_hybrid.h
modify bond style hybrid, so it can handle bond style quartic as a sub-style
2018-11-12 16:06:55 -05:00
bond_zero.cpp
use ev_init for bonds
2019-03-13 17:54:10 +01:00
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
re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp
2019-03-25 11:31:23 -04:00
change_box.cpp
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
change_box.h
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
citeme.cpp
…
citeme.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
comm_brick.cpp
fix corner-case issue with hyper communication, also timer
2019-03-18 09:52:16 -06:00
comm_brick.h
bond/react: efficient competing reactions
2018-09-04 22:06:49 -06:00
comm_tiled.cpp
bug fix for tiled communication at cutoffs near box size
2019-03-27 15:51:10 -06:00
comm_tiled.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
comm.cpp
Rename Kokkos variables
2019-06-07 16:30:02 -06:00
comm.h
remove trailing whitespace
2019-03-26 11:17:21 -04:00
compute_adf.cpp
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
compute_adf.h
remove trailing whitespace
2018-11-30 08:00:08 -05:00
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
remove trailing whitespace
2019-03-29 11:37:26 -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
more 'war on tabs'
2019-03-29 10:21:44 -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
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
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
more 'war on tabs'
2019-03-29 10:21:44 -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
…
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
…
compute_coord_atom.cpp
there really isn't a problem with calling this compute multiple times
2019-05-17 15:26:35 -04:00
compute_coord_atom.h
there really isn't a problem with calling this compute multiple times
2019-05-17 15:26:35 -04:00
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
more 'war on tabs'
2019-03-29 10:21:44 -04:00
compute_dihedral_local.h
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
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
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
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
implement some examples for using the utils::strmatch() function and use it for inexact Force::pair_match()
2019-02-01 12:23:06 +01:00
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
…
compute_improper_local.cpp
fix wrong column size assignment bug when using optional arguments in some local computes
2019-04-03 15:15:40 -04:00
compute_improper_local.h
…
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 wrong column size assignment bug when using optional arguments in some local computes
2019-04-03 15:15:40 -04:00
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
…
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
Removed unnecessary changes to ComputePressure
2018-12-12 17:48:02 -07:00
compute_pressure.h
Removed unnecessary changes to ComputePressure
2018-12-12 17:48:02 -07:00
compute_property_atom.cpp
more 'war on tabs'
2019-03-29 10:21:44 -04:00
compute_property_atom.h
more 'war on tabs'
2019-03-29 10:21:44 -04:00
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
…
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
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
compute_rdf.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
compute_reduce_chunk.cpp
some more include file cleanup.
2019-06-27 01:02:17 -04:00
compute_reduce_chunk.h
remove trailing whitespace
2018-11-30 08:00:08 -05:00
compute_reduce_region.cpp
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
compute_reduce_region.h
…
compute_reduce.cpp
revert broken changes to compute reduce
2019-02-14 16:22:52 -05:00
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
…
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
rendevous comm option for special bonds and fix rigid/small
2019-03-26 11:01:33 -04:00
create_atoms.h
…
create_bonds.cpp
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
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
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
delete_atoms.cpp
fix copy-n-modify error
2019-02-17 18:51:15 -05:00
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
first commit: added SDPD
2018-10-30 17:40:00 +03:30
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
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
dihedral_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
dihedral_hybrid.cpp
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
dihedral_hybrid.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
dihedral_zero.cpp
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
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
re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp
2019-03-25 11:31:23 -04:00
displace_atoms.cpp
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
displace_atoms.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
domain.cpp
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
domain.h
update manual and headers for updated error message
2019-04-08 07:16:22 -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
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
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
add missing convesion to fractional coordinates and back for enforced PBC dumps of triclinic cells
2019-03-25 12:25:50 -04:00
dump.h
Merge pull request #907 from akohlmey/dump_maxfile
2018-05-12 12:59:33 -06:00
error.cpp
flushing buffer to see more messages for error->one calls
2019-04-18 15:55:21 -06:00
error.h
…
exceptions.h
…
finish.cpp
Rename Kokkos variables
2019-06-07 16:30:02 -06:00
finish.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
fix_adapt.cpp
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
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_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
small whitespace cleanup
2019-03-28 13:02:14 -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
bug fix for tiled communication at cutoffs near box size
2019-03-27 15:51:10 -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
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
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
use ev_init for fixes
2019-03-13 17:50:10 +01:00
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
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
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
remove warning messages when using 'tally yes zero yes' with fix langevin
2019-02-14 18:54:59 +09:00
fix_langevin.h
remove warning messages when using 'tally yes zero yes' with fix langevin
2019-02-14 18:54:59 +09:00
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_move.cpp
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
fix_move.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fix_neigh_history.cpp
cosmetic reformatting of new GRANULAR files
2019-03-27 16:58:14 -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
Removed unnecessary changes to ComputePressure
2018-12-12 17:48:02 -07:00
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
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
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
use more accurate strncmp() check instead of strstr() and apply the same change to all affected variants of fix nvt/sllod
2018-12-12 00:02:06 -05:00
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
support using a variable instead of a constant interval for fix print
2019-05-04 13:47:57 -04:00
fix_print.h
support using a variable instead of a constant interval for fix print
2019-05-04 13:47:57 -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
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
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
some more include file cleanup.
2019-06-27 01:02:17 -04:00
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
…
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
re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp
2019-03-25 11:31:23 -04:00
force.cpp
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
force.h
disable optimization on functions building factories for many entries
2019-06-06 20:37:17 -04:00
group.cpp
silence compiler warnings
2019-04-05 16:52:03 -04:00
group.h
enable more correct natoms computation when atoms are lost
2018-08-07 15:05:07 -06:00
hashlittle.cpp
the GCC folks did it again. :-(
2019-04-05 08:00:04 -04:00
hashlittle.h
rendevous comm option for special bonds and fix rigid/small
2019-03-26 11:01:33 -04:00
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
…
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
…
imbalance.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
improper_deprecated.cpp
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
improper_deprecated.h
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
improper_hybrid.cpp
use ev_init for impropers
2019-03-13 17:50:50 +01:00
improper_hybrid.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
improper_zero.cpp
use ev_init for impropers
2019-03-13 17:50:50 +01:00
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
re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp
2019-03-25 11:31:23 -04:00
info.cpp
add support for internal style variables to info command
2019-06-10 18:21:17 -04:00
info.h
add OpenMP version detection and info output
2019-02-12 11:28:52 -05:00
input.cpp
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
input.h
also allow %e in format variables of suffix
2019-05-30 14:52:26 -04:00
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
fix 32-bit/64-bit overflow issue in expression
2019-04-04 09:01:39 -04:00
irregular.h
added rendezvous via all2all
2019-03-26 11:01:38 -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
Merge pull request #1469 from julient31/pppm_spin
2019-06-12 14:50:18 -04:00
kspace.h
Merge pull request #1469 from julient31/pppm_spin
2019-06-12 14:50:18 -04:00
lammps.cpp
some more include file cleanup.
2019-06-27 01:02:17 -04:00
lammps.h
add code to allow reporting which styles are part of what package
2019-04-07 20:55:00 -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
give access to LAMMPS object and wrap in macros for optional exception handling
2019-04-02 11:49:08 -04:00
library.h
resolve portability issues to windows w.r.t. fixed width integer types
2018-10-16 13:49:06 -04:00
lmppython.cpp
rename python.h to lmppython.h and correspondingly python.cpp to lmppython.cpp
2019-02-04 14:24:53 -05:00
lmppython.h
rename python.h to lmppython.h and correspondingly python.cpp to lmppython.cpp
2019-02-04 14:24:53 -05:00
lmptype.h
workaround for ICE issue with gcc 4.8.x
2019-06-18 15:00:27 -04:00
lmpwindows.h
fix typo
2019-05-30 18:36:09 -04:00
main.cpp
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
Make.sh
add support for creating packages_*.h files in conventional make
2019-04-07 20:52:15 -04:00
Makefile
advance warning message about collecting styles and packages info to an earlier slot in the process
2019-06-05 14:32:02 -04:00
Makefile.list
…
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
…
math_extra.cpp
avoids the possibility of undefined behavior with memcpy having the same source and destination arrays; this is not every instance of this issue in the source code
2019-05-31 11:53:58 -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
posix_memalign() does not exist on windows, so we have to workaround using it with USER-INTEL
2019-04-01 17:51:53 -04:00
memory.h
silence compiler warnings
2019-04-05 16:52:03 -04:00
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
Commit JT 032519
2019-03-25 12:57:42 -06:00
min.h
Commit JT 032519
2019-03-25 12:57:42 -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
disable optimization on functions building factories for many entries
2019-06-06 20:37:17 -04:00
modify.h
disable optimization on functions building factories for many entries
2019-06-06 20:37:17 -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
posix_memalign() does not exist on windows, so we have to workaround using it with USER-INTEL
2019-04-01 17:51:53 -04:00
my_pool_chunk.h
apply memory alignment settings from my_page.h to my_pool_chunk.h
2019-06-27 00:39:47 -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
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
neighbor.h
Merge from upstream
2019-04-08 14:14:52 -06:00
npair_copy.cpp
Moved some stuff around.
2017-10-26 12:25:55 -04:00
npair_copy.h
…
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
…
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
…
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
…
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
…
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
…
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
…
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
…
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
…
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
…
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
…
nstencil_full_multi_2d.h
major neighbor list style whitespace cleanup
2017-05-30 17:04:48 -04:00
nstencil_full_multi_3d.cpp
…
nstencil_full_multi_3d.h
…
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
…
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
…
nstencil_half_bin_2d_newton.cpp
…
nstencil_half_bin_2d_newton.h
…
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
…
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
…
nstencil_half_bin_3d_newton.cpp
…
nstencil_half_bin_3d_newton.h
…
nstencil_half_ghost_bin_2d_newtoff.cpp
…
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
…
nstencil_half_ghost_bin_3d_newtoff.h
…
nstencil_half_multi_2d_newtoff.cpp
…
nstencil_half_multi_2d_newtoff.h
…
nstencil_half_multi_2d_newton_tri.cpp
…
nstencil_half_multi_2d_newton_tri.h
…
nstencil_half_multi_2d_newton.cpp
…
nstencil_half_multi_2d_newton.h
…
nstencil_half_multi_3d_newtoff.cpp
…
nstencil_half_multi_3d_newtoff.h
…
nstencil_half_multi_3d_newton_tri.cpp
…
nstencil_half_multi_3d_newton_tri.h
…
nstencil_half_multi_3d_newton.cpp
…
nstencil_half_multi_3d_newton.h
…
nstencil.cpp
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
nstencil.h
…
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
Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style
2019-05-30 06:34:56 -04:00
output.h
update manual and headers for updated error message
2019-04-08 07:16:22 -04:00
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
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_beck.h
…
pair_born_coul_dsf.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_born_coul_dsf.h
…
pair_born_coul_wolf.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_born_coul_wolf.h
…
pair_born.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_born.h
…
pair_buck_coul_cut.cpp
Merge pull request #1374 from akohlmey/collected-small-fixes
2019-03-25 13:15:45 -04:00
pair_buck_coul_cut.h
…
pair_buck.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_buck.h
…
pair_coul_cut.cpp
correct dimensionality of cut_coul property in Pair::extract()
2019-06-24 09:09:22 -04:00
pair_coul_cut.h
…
pair_coul_debye.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_coul_debye.h
…
pair_coul_dsf.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
pair_coul_streitz.h
replace leading tabs
2018-03-16 12:34:33 -04:00
pair_coul_wolf.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_coul_wolf.h
…
pair_deprecated.cpp
whitespace cleanup
2018-12-11 23:14:43 -05:00
pair_deprecated.h
add reax to DEPRECATED pair style and state when it was removed from LAMMPS
2018-12-10 12:11:56 -05:00
pair_dpd_tstat.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_dpd_tstat.h
…
pair_dpd.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_dpd.h
…
pair_gauss.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
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
…
pair_hybrid.cpp
make certain, we are not mixing cutoff and long-range coulomb when looking cutoffs
2019-06-24 09:10:00 -04:00
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
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_lj96_cut.h
Moved some stuff around.
2017-10-26 12:25:55 -04:00
pair_lj_cubic.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_lj_cubic.h
…
pair_lj_cut_coul_cut.cpp
correct dimensionality of cut_coul property in Pair::extract()
2019-06-24 09:09:22 -04:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut_coul_debye.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_lj_cut_coul_debye.h
…
pair_lj_cut_coul_dsf.cpp
Merge pull request #1374 from akohlmey/collected-small-fixes
2019-03-25 13:15:45 -04:00
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
Set Coulomb summation cutoff radii in the case it is explicitly specified.
2019-03-29 10:02:15 +01:00
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
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_lj_cut.h
Moved some stuff around.
2017-10-26 12:25:55 -04:00
pair_lj_expand.cpp
Merge pull request #1374 from akohlmey/collected-small-fixes
2019-03-25 13:15:45 -04:00
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
Merge pull request #1374 from akohlmey/collected-small-fixes
2019-03-25 13:15:45 -04:00
pair_lj_gromacs_coul_gromacs.h
…
pair_lj_gromacs.cpp
Merge pull request #1374 from akohlmey/collected-small-fixes
2019-03-25 13:15:45 -04:00
pair_lj_gromacs.h
…
pair_lj_smooth_linear.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
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
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_lj_smooth.h
…
pair_mie_cut.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_mie_cut.h
Moved some stuff around.
2017-10-26 12:25:55 -04:00
pair_morse.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_morse.h
remove trailing whitespace
2018-03-16 12:37:27 -04:00
pair_soft.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_soft.h
…
pair_table.cpp
minor whitespace cleanup commit to retrigger PR tests on github
2019-03-26 16:43:09 -04:00
pair_table.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair_ufm.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_ufm.h
whitespace cleanup
2018-03-15 21:57:45 -04:00
pair_yukawa.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_yukawa.h
Undid the removal of rad in pair_yukawa.
2017-11-17 15:07:59 -05:00
pair_zbl.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_zbl.h
Add Kokkos versions of pair_style snap and zbl
2018-01-09 17:03:49 -07:00
pair_zero.cpp
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
pair_zero.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
pair.cpp
add option to pair_modify to explicitly turn off F dot r
2019-06-21 14:18:18 -04:00
pair.h
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
2019-04-19 15:02:25 -06:00
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 support for creating packages_*.h files in conventional make
2019-04-07 20:52:15 -04:00
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
avoids the possibility of undefined behavior with memcpy having the same source and destination arrays; this is not every instance of this issue in the source code
2019-05-31 11:53:58 -06:00
rcb.h
whitespace cleanup
2018-03-15 21:57:45 -04:00
read_data.cpp
avoid segfault and print more meaningful error message with empty lines in coeff sections
2019-05-20 14:15:04 -04:00
read_data.h
avoid segfault and print more meaningful error message with empty lines in coeff sections
2019-05-20 14:15:04 -04:00
read_dump.cpp
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
read_dump.h
update manual and headers for updated error message
2019-04-08 07:16:22 -04:00
read_restart.cpp
remove class member name clashes. Pointers contains infile so we rename other uses to inpfile
2019-06-23 16:43:54 -04:00
read_restart.h
Merge remote-tracking branch 'github/read-dump-parallel' into collected-post-stable-patches
2018-12-03 15:28:34 -05:00
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
make 2 copy of old read_dump and rerun for comparison to new
2018-10-26 17:31:42 -06:00
reader.h
…
region_block.cpp
consistent formatting: adjust cases of "dangling else", add curly braces
2018-12-29 14:47:50 -05:00
region_block.h
…
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
consistent formatting: adjust cases of "dangling else", add curly braces
2018-12-29 14:47:50 -05:00
region_cylinder.h
support variables for more region properties
2018-12-13 14:06:12 -05:00
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
…
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
…
region_sphere.cpp
support variables for more region properties
2018-12-13 14:06:12 -05:00
region_sphere.h
support variables for more region properties
2018-12-13 14:06:12 -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
…
region.cpp
consistent formatting: adjust cases of "dangling else", add curly braces
2018-12-29 14:47:50 -05:00
region.h
cleanup embedded or trailing tabs
2018-03-16 13:21:54 -04:00
replicate.cpp
rendevous comm option for special bonds and fix rigid/small
2019-03-26 11:01:33 -04:00
replicate.h
…
rerun.cpp
add parallel file read capability to ReadDump
2018-10-26 17:37:50 -06:00
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
more accurate matching of styles using utils::strmatch()
2019-04-04 17:10:27 -04:00
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
update global bonus data counters
2019-02-17 18:50:35 -05:00
set.h
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
special.cpp
avoid segfault in Special::angle_trim() if only angles or only dihedrals are defined
2019-04-04 09:13:18 -04:00
special.h
remove trailing whitespace
2019-03-26 11:17:21 -04:00
suffix.h
…
thermo.cpp
make valgrind happy by fully initializing line buffer for thermo output
2019-06-17 07:35:30 -04:00
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
silence compiler warning about singed vs. unsigned
2018-11-28 22:23:09 -05:00
universe.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
update.cpp
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
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
utils.cpp
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
utils.h
add code to allow reporting which styles are part of what package
2019-04-07 20:55:00 -04:00
variable.cpp
some more include file cleanup.
2019-06-27 01:02:17 -04:00
variable.h
cleanup includes in variable.h
2019-06-27 00:33:48 -04:00
velocity.cpp
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
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
step version string to 18 June 2019
2019-06-18 11:52:09 -04:00
write_coeff.cpp
change write_coeff to use utils:sfgets()
2019-02-02 10:20:49 -05:00
write_coeff.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
write_data.cpp
add warning when writing incomplete data file due to bonus data
2019-02-27 14:57:25 -05:00
write_data.h
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
write_dump.cpp
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
write_dump.h
update manual and headers for updated error message
2019-04-08 07:16:22 -04:00
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