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d54384dd91efac1a6aa756d4e8220a6852cc8b71
lammps/src
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Joel Clemmer d54384dd91 Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
..
ASPHERE
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
BODY
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
CLASS2
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
2021-04-07 14:26:27 -04:00
COLLOID
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
COMPRESS
Adopt utils::strdup in dump styles
2021-03-19 15:34:43 -04:00
CORESHELL
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
DEPEND
…
DIPOLE
replace use of math_vector.h with math_extra.h in some more pair styles
2021-01-15 17:25:44 -05:00
fmt
don't use "constexpr" here because multiple compilers are complaining about the missing initializer
2021-03-11 14:03:24 -05:00
GPU
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
2021-04-07 14:26:27 -04:00
GRANULAR
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
KIM
address whitespace issues
2021-04-01 09:45:01 -04:00
KOKKOS
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
KSPACE
fix uninitialized data access after restart bug in USER-YAFF pair styles
2021-04-06 13:32:42 -04:00
LATTE
simplify using utils::strdup(), update order of include files
2021-03-27 16:25:55 -04:00
MAKE
convert plugin functionality into a package
2021-03-16 23:00:16 -04:00
MANYBODY
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
MC
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
MESSAGE
remove last v_setup() calls from fixes
2021-01-21 17:36:20 -07:00
MISC
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
MLIAP
simplify using utils::strdup(), update order of include files
2021-03-27 16:25:55 -04:00
MOLECULE
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
MPIIO
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
MSCG
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
OPT
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
PERI
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
PLUGIN
add support for region style plugins
2021-03-18 18:03:12 -04:00
POEMS
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
PYTHON
Remove unused variables
2021-04-06 17:10:16 -04:00
QEQ
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
REPLICA
simplify using utils::strdup(), update order of include files
2021-03-27 16:25:55 -04:00
RIGID
Updated fix rigid/nh for the (g_f == 0) case
2021-04-06 00:19:20 -05:00
SHOCK
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
SNAP
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
SPIN
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
SRD
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
STUBS
make MPI STUBS a C++ library so its symbols won't collide when loading a real MPI library
2021-02-17 15:02:02 -05:00
USER-ADIOS
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
USER-ATC
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-AWPMD
use std:: namespace for STL containers
2021-03-27 12:10:40 -04:00
USER-BOCS
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-CGDNA
Corrected error message
2021-03-31 18:56:50 +01:00
USER-CGSDK
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
USER-COLVARS
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-DIFFRACTION
we should include <strings.h> when using strcasecmp()
2021-03-27 11:18:59 -04:00
USER-DPD
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
USER-DRUDE
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-EFF
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-FEP
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-H5MD
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
USER-INTEL
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
USER-LB
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-MANIFOLD
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-MEAMC
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
USER-MESODPD
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-MESONT
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-MGPT
simplify by using utils::strdup() fmt::format() and reorder includes
2021-03-29 07:29:14 -04:00
USER-MISC
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-MOFFF
Replace a few more 2s with VIRIAL_FDOTR
2020-11-16 16:36:06 -05:00
USER-MOLFILE
simplify by using utils::strdup() fmt::format() and reorder includes
2021-03-29 08:12:37 -04:00
USER-NETCDF
fix spelling ( https://en.wiktionary.org/wiki/existant )
2021-01-29 09:09:36 -05:00
USER-OMP
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
USER-PHONON
simplify by using utils::strdup() fmt::format() and reorder includes
2021-03-29 08:12:37 -04:00
USER-PLUMED
simplify by using utils::strdup() fmt::format() and reorder includes
2021-03-29 08:12:37 -04:00
USER-PTM
replace calls to sqrt() in constant initializers with precomputed numbers.
2021-04-02 16:15:28 -04:00
USER-QMMM
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-QTB
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-QUIP
should not set neighbor list request id to non-zero when just requesting a single neighbor list
2021-04-02 13:51:42 -04:00
USER-REACTION
silence compiler warnings
2021-03-30 10:36:00 -04:00
USER-REAXC
silence compiler warnings about formats
2021-04-06 11:28:19 -04:00
USER-SCAFACOS
simplify by using utils::strdup() fmt::format() and reorder includes
2021-03-29 08:12:37 -04:00
USER-SDPD
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
USER-SMD
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
USER-SMTBQ
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
USER-SPH
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
USER-TALLY
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
USER-UEF
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
USER-VTK
ID strings are immutable, so make them const char * arguments
2021-02-03 21:13:54 -05:00
USER-YAFF
fix uninitialized data access after restart bug in USER-YAFF pair styles
2021-04-06 13:32:42 -04:00
VORONOI
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
.gitignore
convert plugin functionality into a package
2021-03-16 23:00:16 -04:00
accelerator_kokkos.h
…
accelerator_omp.h
…
angle_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
angle_deprecated.h
…
angle_hybrid.cpp
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
angle_hybrid.h
…
angle_zero.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
angle_zero.h
…
angle.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
angle.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
arg_info.cpp
add support for processing "d_" and "i_" for DNAME and INAME, respectively
2021-02-01 09:07:15 -05:00
arg_info.h
avoid warnings when processing embedded docs with doxygen
2021-03-12 11:44:34 -05:00
atom_map.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
atom_map.h
…
atom_masks.h
start correcting atom spin/kk
2020-09-29 08:06:41 -06:00
atom_vec_atomic.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
atom_vec_atomic.h
big update
2020-08-24 16:54:16 +02:00
atom_vec_body.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
atom_vec_body.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec_charge.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
atom_vec_charge.h
big update
2020-08-24 16:54:16 +02:00
atom_vec_ellipsoid.cpp
pretty
2020-10-30 13:21:01 -04:00
atom_vec_ellipsoid.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec_hybrid.cpp
use utils::strdup() for duplicating strings
2021-03-15 17:55:19 -04:00
atom_vec_hybrid.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec_line.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
atom_vec_line.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec_sphere.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
atom_vec_sphere.h
big update
2020-08-24 16:54:16 +02:00
atom_vec_tri.cpp
more Voigt clarifications
2021-02-10 09:58:53 -07:00
atom_vec_tri.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
atom_vec.cpp
use utils::strdup() for duplicating strings
2021-03-15 17:55:19 -04:00
atom_vec.h
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
atom.cpp
Merge pull request #2654 from akohlmey/collected-small-changes
2021-03-16 19:34:54 -04:00
atom.h
Add datatype introspection methods to library
2020-09-17 13:43:43 -04:00
balance.cpp
whitespace fixes
2020-12-18 22:45:26 -05:00
balance.h
…
body.cpp
use utils::strdup() for duplicating strings
2021-03-15 17:55:19 -04:00
body.h
more include file updates found by iwyu
2020-09-02 22:52:22 -04:00
bond_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
bond_deprecated.h
…
bond_hybrid.cpp
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
bond_hybrid.h
…
bond_zero.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
bond_zero.h
big update
2020-08-24 16:54:16 +02:00
bond.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
bond.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
change_box.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
change_box.h
…
citeme.cpp
use correct data type for storing hashes
2021-02-26 09:49:06 -05:00
citeme.h
use correct data type for storing hashes
2021-02-26 09:49:06 -05:00
comm_brick.cpp
Updating examples, updating multi in info, fixing memory issues in comm/neighbor
2021-02-08 10:50:57 -07:00
comm_brick.h
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
comm_tiled.cpp
Updating examples, updating multi in info, fixing memory issues in comm/neighbor
2021-02-08 10:50:57 -07:00
comm_tiled.h
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
comm.cpp
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
comm.h
Fixing misc valgrind issues, particularly with resizing ncollections
2021-02-07 20:38:24 -07:00
compute_adf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_adf.h
…
compute_aggregate_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_aggregate_atom.h
…
compute_angle_local.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_angle_local.h
…
compute_angle.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_angle.h
…
compute_angmom_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_angmom_chunk.h
…
compute_bond_local.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_bond_local.h
…
compute_bond.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_bond.h
…
compute_centro_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_centro_atom.h
…
compute_centroid_stress_atom.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_centroid_stress_atom.h
…
compute_chunk_atom.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_chunk_atom.h
fix up some comments
2020-09-14 12:05:45 -06:00
compute_chunk_spread_atom.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_chunk_spread_atom.h
…
compute_cluster_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_cluster_atom.h
…
compute_cna_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_cna_atom.h
…
compute_com_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_com_chunk.h
…
compute_com.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_com.h
…
compute_contact_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_contact_atom.h
…
compute_coord_atom.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_coord_atom.h
big update
2020-08-24 16:54:16 +02:00
compute_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_deprecated.h
…
compute_dihedral_local.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_dihedral_local.h
…
compute_dihedral.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_dihedral.h
…
compute_dipole_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_dipole_chunk.h
…
compute_displace_atom.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_displace_atom.h
…
compute_erotate_sphere_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_erotate_sphere_atom.h
…
compute_erotate_sphere.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_erotate_sphere.h
…
compute_fragment_atom.cpp
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
compute_fragment_atom.h
big update
2020-08-24 16:54:16 +02:00
compute_global_atom.cpp
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
compute_global_atom.h
…
compute_group_group.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_group_group.h
…
compute_gyration_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_gyration_chunk.h
…
compute_gyration.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_gyration.h
…
compute_heat_flux.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_heat_flux.h
…
compute_hexorder_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_hexorder_atom.h
…
compute_improper_local.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_improper_local.h
…
compute_improper.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_improper.h
…
compute_inertia_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_inertia_chunk.h
…
compute_ke_atom.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_ke_atom.h
…
compute_ke.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_ke.h
…
compute_msd_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_msd_chunk.h
…
compute_msd.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_msd.h
…
compute_omega_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_omega_chunk.h
…
compute_orientorder_atom.cpp
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
compute_orientorder_atom.h
consolidate multiple factorial() function definitions into MathSpecial::factorial()
2020-12-17 12:47:04 -05:00
compute_pair_local.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_pair_local.h
…
compute_pair.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_pair.h
…
compute_pe_atom.cpp
Merge branch 'master' into thermo-energy
2021-02-08 15:24:29 -05:00
compute_pe_atom.h
…
compute_pe.cpp
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
compute_pe.h
…
compute_pressure.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_pressure.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
compute_property_atom.cpp
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
compute_property_atom.h
big update
2020-08-24 16:54:16 +02:00
compute_property_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_property_chunk.h
…
compute_property_local.cpp
Updating to master
2021-02-05 17:01:32 -07:00
compute_property_local.h
…
compute_rdf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_rdf.h
…
compute_reduce_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_reduce_chunk.h
…
compute_reduce_region.cpp
Merge remote-tracking branch 'github/master' into arg-info-class
2021-02-02 11:33:01 -05:00
compute_reduce_region.h
…
compute_reduce.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_reduce.h
convert some more files
2021-01-31 21:47:55 -05:00
compute_slice.cpp
Merge remote-tracking branch 'github/master' into arg-info-class
2021-02-02 11:33:01 -05:00
compute_slice.h
…
compute_stress_atom.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_stress_atom.h
…
compute_temp_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_temp_chunk.h
…
compute_temp_com.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_com.h
…
compute_temp_deform.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_deform.h
…
compute_temp_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_partial.h
…
compute_temp_profile.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
compute_temp_profile.h
…
compute_temp_ramp.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp_ramp.h
…
compute_temp_region.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_temp_region.h
…
compute_temp_sphere.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_temp_sphere.h
…
compute_temp.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_temp.h
…
compute_torque_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_torque_chunk.h
…
compute_vacf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
compute_vacf.h
…
compute_vcm_chunk.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute_vcm_chunk.h
…
compute.cpp
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
compute.h
put consistent definition of INVOKED_* constants as enumerator into compute.h
2021-01-31 20:13:47 -05:00
create_atoms.cpp
correct initialization and memory leaks issues detected by valgrind
2021-02-08 10:39:59 -05:00
create_atoms.h
Revert "support choosing the molecule index from the set of molecules in a template"
2020-10-26 15:46:58 -04:00
create_bonds.cpp
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
create_bonds.h
…
create_box.cpp
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
create_box.h
…
delete_atoms.cpp
fix segfault: must not count bonds on atoms that are not in a molecule
2020-10-28 15:11:19 -04:00
delete_atoms.h
…
delete_bonds.cpp
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
delete_bonds.h
…
Depend.sh
update build system to make it auto-adapt to include python support or not into MLIAP
2020-12-07 17:35:10 -05:00
deprecated.cpp
add missing return
2021-03-30 13:34:31 -04:00
deprecated.h
add removed commands to Deprecated commands list and processing
2021-02-23 09:36:20 -05:00
dihedral_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
dihedral_deprecated.h
…
dihedral_hybrid.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
dihedral_hybrid.h
…
dihedral_zero.cpp
add missing writedata=1 setting in constructor
2021-02-24 20:41:53 -05:00
dihedral_zero.h
…
dihedral.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
dihedral.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
displace_atoms.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
displace_atoms.h
…
domain.cpp
fix bug causing segfaults
2021-04-02 17:21:34 -04:00
domain.h
add support for region style plugins
2021-03-18 18:03:12 -04:00
dump_atom.cpp
fix bug
2021-03-15 11:27:27 -04:00
dump_atom.h
big update
2020-08-24 16:54:16 +02:00
dump_cfg.cpp
Adopt utils::strdup in dump styles
2021-03-19 15:34:43 -04:00
dump_cfg.h
…
dump_custom.cpp
Adopt utils::strdup in dump styles
2021-03-19 15:34:43 -04:00
dump_custom.h
IDs are immutable strings
2021-02-01 09:08:07 -05:00
dump_dcd.cpp
must not check for compatible dump frequency when using write_dump
2020-10-23 04:20:40 -04:00
dump_dcd.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
dump_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
dump_deprecated.h
…
dump_image.cpp
replace use of strtok() with Tokenizer class
2021-03-15 12:02:38 -04:00
dump_image.h
remove inactive code and documentation for dump image persp option
2020-09-28 08:19:26 -04:00
dump_local.cpp
Adopt utils::strdup in dump styles
2021-03-19 15:34:43 -04:00
dump_local.h
IDs are immutable strings
2021-02-01 10:12:13 -05:00
dump_movie.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
dump_movie.h
…
dump_xyz.cpp
Adopt utils::strdup in dump styles
2021-03-19 15:34:43 -04:00
dump_xyz.h
…
dump.cpp
Adopt utils::strdup in dump styles
2021-03-19 15:34:43 -04:00
dump.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
error.cpp
try to catch format errors from fmtlib
2021-02-26 14:08:38 -05:00
error.h
more include file updates
2020-09-02 21:44:04 -04:00
exceptions.h
big update
2020-08-24 16:54:16 +02:00
Fetch.sh
big update
2020-08-24 16:54:16 +02:00
file_writer.h
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
finish.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
finish.h
…
fix_adapt.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_adapt.h
big update
2020-08-24 16:54:16 +02:00
fix_addforce.cpp
use more precise detection of verlet and respa run styles
2021-03-30 07:37:39 -04:00
fix_addforce.h
…
fix_ave_atom.cpp
cast timestep related expressions to bigint before they can overflow
2021-02-05 19:41:17 -05:00
fix_ave_atom.h
…
fix_ave_chunk.cpp
Merge branch 'fix_ave_chunk_cdof_bug' into collected-small-changes
2021-04-02 17:50:33 -04:00
fix_ave_chunk.h
Fix wrong group name output in fix ave/chunk
2021-02-25 15:34:29 -05:00
fix_ave_correlate.cpp
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
fix_ave_correlate.h
…
fix_ave_histo_weight.cpp
fix bugs found by or avoid warnings from coverity scan
2021-02-26 15:55:20 -05:00
fix_ave_histo_weight.h
…
fix_ave_histo.cpp
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
fix_ave_histo.h
…
fix_ave_time.cpp
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
fix_ave_time.h
…
fix_aveforce.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_aveforce.h
…
fix_balance.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_balance.h
…
fix_box_relax.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_box_relax.h
…
fix_controller.cpp
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
fix_controller.h
…
fix_deform.cpp
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
fix_deform.h
…
fix_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_deprecated.h
…
fix_drag.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_drag.h
…
fix_dt_reset.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_dt_reset.h
…
fix_dummy.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_dummy.h
big update
2020-08-24 16:54:16 +02:00
fix_enforce2d.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_enforce2d.h
…
fix_external.cpp
change virial_atom to virial_peratom
2021-01-21 12:00:16 -07:00
fix_external.h
…
fix_gravity.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_gravity.h
…
fix_group.cpp
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
fix_group.h
…
fix_halt.cpp
continue adding ArgInfo support
2021-02-03 10:52:16 -05:00
fix_halt.h
…
fix_heat.cpp
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
fix_heat.h
…
fix_indent.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_indent.h
…
fix_langevin.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_langevin.h
…
fix_lineforce.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_lineforce.h
…
fix_minimize.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
fix_minimize.h
…
fix_momentum.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_momentum.h
…
fix_move.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_move.h
…
fix_neigh_history.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_neigh_history.h
whitespace fixes
2020-11-25 16:51:43 -05:00
fix_nh_sphere.cpp
remove use of math_vector.h from /sphere integrator fixes
2021-01-15 16:55:23 -05:00
fix_nh_sphere.h
…
fix_nh.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_nh.h
some more IWYU tweaks
2020-09-04 09:23:20 -04:00
fix_nph_sphere.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_nph_sphere.h
…
fix_nph.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_nph.h
…
fix_npt_sphere.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_npt_sphere.h
…
fix_npt.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_npt.h
…
fix_numdiff.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_numdiff.h
…
fix_nve_limit.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_nve_limit.h
…
fix_nve_noforce.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_nve_noforce.h
…
fix_nve_sphere.cpp
remove use of math_vector.h from /sphere integrator fixes
2021-01-15 16:55:23 -05:00
fix_nve_sphere.h
…
fix_nve.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_nve.h
…
fix_nvt_sllod.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_nvt_sllod.h
…
fix_nvt_sphere.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_nvt_sphere.h
…
fix_nvt.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_nvt.h
…
fix_planeforce.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_planeforce.h
…
fix_press_berendsen.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_press_berendsen.h
…
fix_print.cpp
replace variable name "string" with "text" to avoid confusion with std::string
2021-02-04 17:33:54 -05:00
fix_print.h
replace variable name "string" with "text" to avoid confusion with std::string
2021-02-04 17:33:54 -05:00
fix_property_atom.cpp
silence compiler warning
2021-03-22 21:36:33 -04:00
fix_property_atom.h
…
fix_read_restart.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_read_restart.h
…
fix_recenter.cpp
use more precise detection of verlet and respa run styles
2021-03-30 07:37:39 -04:00
fix_recenter.h
…
fix_respa.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_respa.h
…
fix_restrain.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_restrain.h
big update
2020-08-24 16:54:16 +02:00
fix_setforce.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_setforce.h
big update
2020-08-24 16:54:16 +02:00
fix_spring_chunk.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_spring_chunk.h
big update
2020-08-24 16:54:16 +02:00
fix_spring_rg.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_spring_rg.h
big update
2020-08-24 16:54:16 +02:00
fix_spring_self.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_spring_self.h
…
fix_spring.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_spring.h
…
fix_store_force.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_store_force.h
…
fix_store_state.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
fix_store_state.h
…
fix_store.cpp
avoid overflow when computing memory address offsets on 64-bit machines
2021-02-05 19:42:07 -05:00
fix_store.h
…
fix_temp_berendsen.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_temp_berendsen.h
big update
2020-08-24 16:54:16 +02:00
fix_temp_csld.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_temp_csld.h
big update
2020-08-24 16:54:16 +02:00
fix_temp_csvr.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_temp_csvr.h
big update
2020-08-24 16:54:16 +02:00
fix_temp_rescale.cpp
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
fix_temp_rescale.h
big update
2020-08-24 16:54:16 +02:00
fix_tmd.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_tmd.h
…
fix_vector.cpp
continue adding ArgInfo support
2021-02-03 10:52:16 -05:00
fix_vector.h
…
fix_viscous.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_viscous.h
…
fix_wall_harmonic.cpp
changes to fixes that use THERMO_ENERGY
2021-01-21 11:32:11 -07:00
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_wall_lj93.h
…
fix_wall_lj126.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_wall_lj1043.h
…
fix_wall_morse.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
fix_wall_morse.h
…
fix_wall_reflect.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
fix_wall_reflect.h
…
fix_wall_region.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_wall_region.h
…
fix_wall.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
fix_wall.h
…
fix.cpp
error our when Fix:set_molecule() is called with unsupported fixes
2021-03-30 11:10:59 -04:00
fix.h
error our when Fix:set_molecule() is called with unsupported fixes
2021-03-30 11:10:59 -04:00
fmtlib_format.cpp
update fmtlib to version 7.1.3
2020-11-25 16:51:43 -05:00
fmtlib_os.cpp
update fmtlib to version 7.1.3
2020-11-25 16:51:43 -05:00
force.cpp
simplify some more code by using utils::strdup()
2021-03-17 00:10:01 -04:00
force.h
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
group.cpp
refactor group2ndx and ndx2group commands to use fmtlib, tokenizer and utils
2021-03-28 14:48:39 -04:00
group.h
refactor group2ndx and ndx2group commands to use fmtlib, tokenizer and utils
2021-03-28 14:48:39 -04:00
hashlittle.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
hashlittle.h
…
image.cpp
Fix bug in dump image ssao depth shading
2021-02-19 15:20:09 -07:00
image.h
Fix bug in dump image ssao depth shading
2021-02-19 15:20:09 -07:00
imbalance_group.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
imbalance_group.h
big update
2020-08-24 16:54:16 +02:00
imbalance_neigh.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
imbalance_neigh.h
big update
2020-08-24 16:54:16 +02:00
imbalance_store.cpp
simplify some more code by using utils::strdup()
2021-03-17 00:10:01 -04:00
imbalance_store.h
big update
2020-08-24 16:54:16 +02:00
imbalance_time.cpp
stabilize timer based load balancing by adding minimum time of 0.1 seconds
2021-03-05 05:40:28 -05:00
imbalance_time.h
big update
2020-08-24 16:54:16 +02:00
imbalance_var.cpp
simplify some more code by using utils::strdup()
2021-03-17 00:10:01 -04:00
imbalance_var.h
big update
2020-08-24 16:54:16 +02:00
imbalance.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
imbalance.h
big update
2020-08-24 16:54:16 +02:00
improper_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
improper_deprecated.h
…
improper_hybrid.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
improper_hybrid.h
…
improper_zero.cpp
add missing writedata=1 setting in constructor
2021-02-24 20:41:53 -05:00
improper_zero.h
…
improper.cpp
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
improper.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
info.cpp
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
info.h
start creating API for querying accelerator package features
2021-01-11 11:08:22 -05:00
input.cpp
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
input.h
add unload/list commands
2021-03-10 09:50:28 -05:00
Install.sh
…
integrate.cpp
initial attempt to refactor the citation logging in LAMMPS
2020-12-27 12:14:12 -05:00
integrate.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
irregular.cpp
avoid overflow when computing memory address offsets on 64-bit machines
2021-02-05 19:42:07 -05:00
irregular.h
Merge pull request #2358 from eagunn/iss2345
2020-09-15 17:41:24 -04:00
kspace_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
kspace_deprecated.h
…
kspace.cpp
replace a few more cases of atoi()/atof() with utils::*numeric() functions
2021-02-21 15:09:50 -05:00
kspace.h
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
lammps.cpp
Feb2021 GPU Package Update - Core LAMMPS Files
2021-02-15 08:37:38 -08:00
lammps.h
initial attempt to refactor the citation logging in LAMMPS
2020-12-27 12:14:12 -05:00
lammpsplugin.h
store different factory variants in a union
2021-03-11 23:52:35 -05:00
lattice.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
lattice.h
big update
2020-08-24 16:54:16 +02:00
library.cpp
address spelling and manual processing issues
2021-04-03 11:11:18 -04:00
library.h
allow const char for compute/fix id arguments
2021-04-03 10:26:49 -04:00
lmppython.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
lmppython.h
big update
2020-08-24 16:54:16 +02:00
lmprestart.h
big update
2020-08-24 16:54:16 +02:00
lmptype.h
use __INTEL_LLVM_COMPILER macro to detect new intel compilers as intel, not clang
2021-03-15 00:25:29 -04:00
lmpwindows.h
…
main.cpp
catch format errors and print suitable error message
2021-03-05 18:04:05 -05:00
Make.sh
big update
2020-08-24 16:54:16 +02:00
Makefile
convert plugin functionality into a package
2021-03-16 23:00:16 -04:00
Makefile.list
big update
2020-08-24 16:54:16 +02:00
Makefile.package.empty
…
Makefile.package.settings.empty
…
Makefile.print
…
math_const.h
use C++11 constexpr instead of C++98 const.
2020-12-17 13:00:51 -05:00
math_eigen_impl.h
more consistent formatting for conditionals and loops
2021-01-05 15:42:35 -05:00
math_eigen.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
math_eigen.h
update copyright headers to match LAMMPS' conventions
2020-09-16 17:35:58 -04:00
math_extra.cpp
more Voigt clarifications
2021-02-10 09:58:53 -07:00
math_extra.h
more Voigt clarifications
2021-02-10 09:58:53 -07:00
math_special.cpp
whitespace
2020-12-17 17:43:04 -05:00
math_special.h
consolidate multiple factorial() function definitions into MathSpecial::factorial()
2020-12-17 12:47:04 -05:00
memory.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
memory.h
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
min_cg.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_cg.h
…
min_fire_old.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_fire_old.h
…
min_fire.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_fire.h
…
min_hftn.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
min_hftn.h
…
min_linesearch.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
min_linesearch.h
…
min_quickmin.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_quickmin.h
…
min_sd.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
min_sd.h
…
min.cpp
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
min.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
minimize.cpp
initial attempt to refactor the citation logging in LAMMPS
2020-12-27 12:14:12 -05:00
minimize.h
…
modify.cpp
better checks for valid data
2021-03-18 18:03:26 -04:00
modify.h
synchronize interface to managing computes in Modify with that of fixes
2021-03-18 17:08:49 -04:00
molecule.cpp
update a few more error messages
2021-03-03 13:43:54 -05:00
molecule.h
open() method not really needed.
2021-03-03 08:43:23 -05:00
mpiio.h
big update
2020-08-24 16:54:16 +02:00
my_page.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
my_page.h
Manually resolve two rebase conflicts.
2020-09-14 12:04:51 -06:00
my_pool_chunk.cpp
avoid overflow when computing memory address offsets on 64-bit machines
2021-02-05 19:42:07 -05:00
my_pool_chunk.h
fix minor issues
2020-09-08 16:43:10 -04:00
nbin_multi.cpp
Fixing misc valgrind issues, particularly with resizing ncollections
2021-02-07 20:38:24 -07:00
nbin_multi.h
Misc comments, typos, and cleanups
2021-01-12 23:04:14 -07:00
nbin_standard.cpp
Updating to master
2021-02-05 17:01:32 -07:00
nbin_standard.h
Copying more variables to classes and moving/clarifying definitions
2020-11-12 18:37:53 -07:00
nbin.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
nbin.h
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
neigh_list.cpp
copy NeighRequest::id to NeighList::id so we can identify them when a style has multiple requests
2021-04-02 12:14:34 -04:00
neigh_list.h
copy NeighRequest::id to NeighList::id so we can identify them when a style has multiple requests
2021-04-02 12:14:34 -04:00
neigh_request.cpp
whitespace
2021-02-12 06:15:05 -06:00
neigh_request.h
…
neighbor.cpp
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
neighbor.h
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_copy.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_copy.h
…
npair_full_bin_atomonly.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_bin_atomonly.h
…
npair_full_bin_ghost.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_bin_ghost.h
…
npair_full_bin.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_bin.h
…
npair_full_multi_old.cpp
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_full_multi_old.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_full_multi.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_full_multi.h
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_full_nsq_ghost.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_nsq_ghost.h
…
npair_full_nsq.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_full_nsq.h
…
npair_half_bin_atomonly_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_atomonly_newton.h
…
npair_half_bin_newtoff_ghost.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_newtoff_ghost.h
…
npair_half_bin_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_newtoff.h
…
npair_half_bin_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_newton_tri.h
…
npair_half_bin_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_bin_newton.h
…
npair_half_multi_newtoff.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_multi_newtoff.h
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_multi_newton_tri.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_multi_newton_tri.h
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_multi_newton.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_multi_newton.h
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_multi_old_newtoff.cpp
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_multi_old_newtoff.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_half_multi_old_newton_tri.cpp
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_multi_old_newton_tri.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_half_multi_old_newton.cpp
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_multi_old_newton.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_half_nsq_newtoff_ghost.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_nsq_newtoff_ghost.h
…
npair_half_nsq_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_nsq_newtoff.h
…
npair_half_nsq_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_nsq_newton.h
…
npair_half_respa_bin_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_bin_newtoff.h
…
npair_half_respa_bin_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_bin_newton_tri.h
…
npair_half_respa_bin_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_bin_newton.h
…
npair_half_respa_nsq_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_nsq_newtoff.h
…
npair_half_respa_nsq_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_respa_nsq_newton.h
…
npair_half_size_bin_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_bin_newtoff.h
…
npair_half_size_bin_newton_tri.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_bin_newton_tri.h
…
npair_half_size_bin_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_bin_newton.h
…
npair_half_size_multi_newtoff.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_size_multi_newtoff.h
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_size_multi_newton_tri.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_size_multi_newton_tri.h
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_size_multi_newton.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_size_multi_newton.h
Renaming multi2->multi npair classes, renaming npair multi variables
2020-12-19 17:09:11 -07:00
npair_half_size_multi_old_newtoff.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_size_multi_old_newtoff.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_half_size_multi_old_newton_tri.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_size_multi_old_newton_tri.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_half_size_multi_old_newton.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair_half_size_multi_old_newton.h
Fixing typos
2020-12-19 18:07:10 -07:00
npair_half_size_nsq_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_nsq_newtoff.h
…
npair_half_size_nsq_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_half_size_nsq_newton.h
…
npair_halffull_newtoff.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_halffull_newtoff.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_halffull_newton.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_halffull_newton.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_skip_respa.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip_respa.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_skip_size_off2on_oneside.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip_size_off2on_oneside.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_skip_size_off2on.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip_size_off2on.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_skip_size.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip_size.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair_skip.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
npair_skip.h
Renaming multi->multi/old, updating lmpcite
2020-12-19 16:06:47 -07:00
npair.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
npair.h
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
nstencil_full_bin_2d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_bin_2d.h
Labelling stencils half/full, removing unnecessary newton on/off designation
2020-11-10 17:15:28 -07:00
nstencil_full_bin_3d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_bin_3d.h
Labelling stencils half/full, removing unnecessary newton on/off designation
2020-11-10 17:15:28 -07:00
nstencil_full_ghost_bin_2d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_ghost_bin_2d.h
Labelling stencils half/full, removing unnecessary newton on/off designation
2020-11-10 17:15:28 -07:00
nstencil_full_ghost_bin_3d.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
nstencil_full_ghost_bin_3d.h
Labelling stencils half/full, removing unnecessary newton on/off designation
2020-11-10 17:15:28 -07:00
nstencil_full_multi_2d.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
nstencil_full_multi_2d.h
Renaming multi2->multi in nstencil
2020-12-19 17:45:46 -07:00
nstencil_full_multi_3d.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
nstencil_full_multi_3d.h
Renaming multi2->multi in nstencil
2020-12-19 17:45:46 -07:00
nstencil_full_multi_old_2d.cpp
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_full_multi_old_2d.h
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_full_multi_old_3d.cpp
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_full_multi_old_3d.h
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_half_bin_2d_tri.cpp
Updating to master
2020-12-19 15:28:02 -07:00
nstencil_half_bin_2d_tri.h
Labelling stencils half/full, removing unnecessary newton on/off designation
2020-11-10 17:15:28 -07:00
nstencil_half_bin_2d.cpp
Updating to master
2020-12-19 15:28:02 -07:00
nstencil_half_bin_2d.h
Labelling stencils half/full, removing unnecessary newton on/off designation
2020-11-10 17:15:28 -07:00
nstencil_half_bin_3d_tri.cpp
Updating to master
2020-12-19 15:28:02 -07:00
nstencil_half_bin_3d_tri.h
Labelling stencils half/full, removing unnecessary newton on/off designation
2020-11-10 17:15:28 -07:00
nstencil_half_bin_3d.cpp
Updating to master
2020-12-19 15:28:02 -07:00
nstencil_half_bin_3d.h
Labelling stencils half/full, removing unnecessary newton on/off designation
2020-11-10 17:15:28 -07:00
nstencil_half_multi_2d_tri.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
nstencil_half_multi_2d_tri.h
Renaming multi2->multi in nstencil
2020-12-19 17:45:46 -07:00
nstencil_half_multi_2d.cpp
Fixing misc valgrind issues, particularly with resizing ncollections
2021-02-07 20:38:24 -07:00
nstencil_half_multi_2d.h
Renaming multi2->multi in nstencil
2020-12-19 17:45:46 -07:00
nstencil_half_multi_3d_tri.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
nstencil_half_multi_3d_tri.h
Renaming multi2->multi in nstencil
2020-12-19 17:45:46 -07:00
nstencil_half_multi_3d.cpp
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
nstencil_half_multi_3d.h
Renaming multi2->multi in nstencil
2020-12-19 17:45:46 -07:00
nstencil_half_multi_old_2d_tri.cpp
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_half_multi_old_2d_tri.h
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_half_multi_old_2d.cpp
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_half_multi_old_2d.h
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_half_multi_old_3d_tri.cpp
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_half_multi_old_3d_tri.h
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_half_multi_old_3d.cpp
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil_half_multi_old_3d.h
Renaming multi nstencils to multi/old
2020-12-19 17:39:20 -07:00
nstencil.cpp
Fixing misc valgrind issues, particularly with resizing ncollections
2021-02-07 20:38:24 -07:00
nstencil.h
Fixing misc valgrind issues, particularly with resizing ncollections
2021-02-07 20:38:24 -07:00
ntopo_angle_all.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_angle_template.h
…
ntopo_bond_all.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_dihedral_all.h
…
ntopo_dihedral_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ntopo_improper_template.h
…
ntopo.cpp
add typecast to avoid (unlikely but possible) integer overflows.
2021-02-02 17:27:04 -05:00
ntopo.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
omp_compat.h
use __INTEL_LLVM_COMPILER macro to detect new intel compilers as intel, not clang
2021-03-15 00:25:29 -04:00
output.cpp
simplify using utils::strdup()
2021-03-16 09:39:45 -04:00
output.h
fix up some comments
2020-09-14 12:05:45 -06:00
pack.h
…
Package.sh
…
pair_beck.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_beck.h
…
pair_born_coul_dsf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_born_coul_dsf.h
…
pair_born_coul_wolf.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_born_coul_wolf.h
…
pair_born.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_born.h
…
pair_buck_coul_cut.cpp
whitespace fixes
2021-02-28 12:03:50 -05:00
pair_buck_coul_cut.h
Addition of extract method in BuckCoulCut
2021-02-28 11:25:49 +01:00
pair_buck.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_buck.h
…
pair_coul_cut.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_coul_cut.h
…
pair_coul_debye.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_coul_debye.h
…
pair_coul_dsf.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_coul_dsf.h
…
pair_coul_streitz.cpp
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
pair_coul_streitz.h
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
pair_coul_wolf.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_coul_wolf.h
…
pair_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_deprecated.h
…
pair_dpd_tstat.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_dpd_tstat.h
…
pair_dpd.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_dpd.h
…
pair_gauss.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_gauss.h
…
pair_hybrid_overlay.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_hybrid_overlay.h
…
pair_hybrid.cpp
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
pair_hybrid.h
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
pair_lj96_cut.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
pair_lj96_cut.h
…
pair_lj_cubic_const.h
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
pair_lj_cubic.cpp
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
pair_lj_cubic.h
increase precision of lj/cubic constants and document how to compute them
2020-12-18 22:33:56 -05:00
pair_lj_cut_coul_cut.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut_coul_debye.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_lj_cut_coul_debye.h
…
pair_lj_cut_coul_dsf.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_cut_coul_dsf.h
…
pair_lj_cut_coul_wolf.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_cut_coul_wolf.h
…
pair_lj_cut.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_cut.h
…
pair_lj_expand.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_expand.h
…
pair_lj_gromacs_coul_gromacs.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_gromacs_coul_gromacs.h
…
pair_lj_gromacs.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_lj_gromacs.h
…
pair_lj_relres.cpp
make logic explicit through use of parentheses
2021-03-05 17:54:25 -05:00
pair_lj_relres.h
New pair style lj/relres
2021-02-09 07:29:38 -05:00
pair_lj_smooth_linear.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_smooth_linear.h
…
pair_lj_smooth.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_lj_smooth.h
…
pair_mie_cut.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
pair_mie_cut.h
…
pair_morse.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_morse.h
…
pair_soft.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_soft.h
…
pair_table.cpp
avoid overflow when computing memory address offsets on 64-bit machines
2021-02-05 19:42:07 -05:00
pair_table.h
…
pair_ufm.cpp
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
pair_ufm.h
big update
2020-08-24 16:54:16 +02:00
pair_yukawa.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_yukawa.h
…
pair_zbl_const.h
move static constants in pair style out of the globally included header
2020-12-17 14:03:15 -05:00
pair_zbl.cpp
move static constants in pair style out of the globally included header
2020-12-17 14:03:15 -05:00
pair_zbl.h
move static constants in pair style out of the globally included header
2020-12-17 14:03:15 -05:00
pair_zero.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
pair_zero.h
…
pair.cpp
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
pair.h
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
pointers.h
rephrase
2020-09-23 15:45:29 -04:00
potential_file_reader.cpp
Add addtional constructor to PotentialFileReader
2021-03-10 09:16:46 -05:00
potential_file_reader.h
Add addtional constructor to PotentialFileReader
2021-03-10 09:16:46 -05:00
procmap.cpp
use ValueTokenizer instead of sscanf() for safer parsing of custom processor grids
2021-03-16 09:15:49 -04:00
procmap.h
…
Purge.list
update build system to make it auto-adapt to include python support or not into MLIAP
2020-12-07 17:35:10 -05:00
random_mars.cpp
avoid a floating point exception in RanMars::rayleigh() from taking log(0)
2021-04-02 22:08:39 -04:00
random_mars.h
big update
2020-08-24 16:54:16 +02:00
random_park.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
random_park.h
…
rcb.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
rcb.h
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
read_data.cpp
for atom style template number of bonds does not depend on newton_bond
2021-03-30 15:33:11 -04:00
read_data.h
rename arg,narg,maxarg to avoid shadowing in command() function
2021-03-13 17:35:49 -05:00
read_dump.cpp
simplify by using utils::strdup()
2021-03-16 08:56:52 -04:00
read_dump.h
…
read_restart.cpp
update output of read_restart to make read_data and signify if atom style template is used
2020-10-24 01:05:11 -04:00
read_restart.h
…
reader_native.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
reader_native.h
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
reader_xyz.cpp
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
reader_xyz.h
…
reader.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
reader.h
…
region_block.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
region_block.h
…
region_cone.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
region_cone.h
…
region_cylinder.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
region_cylinder.h
…
region_deprecated.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
region_deprecated.h
…
region_intersect.cpp
simplify by using utils::strdup()
2021-03-16 08:56:52 -04:00
region_intersect.h
…
region_plane.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
region_plane.h
…
region_prism.cpp
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
region_prism.h
…
region_sphere.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
region_sphere.h
…
region_union.cpp
simplify by using utils::strdup()
2021-03-16 08:56:52 -04:00
region_union.h
…
region.cpp
simplify by using utils::strdup()
2021-03-16 08:56:52 -04:00
region.h
…
replicate.cpp
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
replicate.h
…
rerun.cpp
add post yes/no keyword to rerun commmand (with default to no)
2021-04-05 15:38:59 -04:00
rerun.h
…
reset_atom_ids.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
reset_atom_ids.h
whitespace
2021-02-17 18:47:41 -05:00
reset_mol_ids.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
reset_mol_ids.h
rechecking some corefiles with IWYU after the many updates
2020-09-03 15:28:07 -04:00
respa.cpp
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
respa.h
…
run.cpp
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
run.h
…
set.cpp
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
set.h
simplify variable lookup in set command
2020-09-19 16:04:09 -04:00
special.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
special.h
…
suffix.h
…
table_file_reader.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
table_file_reader.h
big update
2020-08-24 16:54:16 +02:00
text_file_reader.cpp
simplify by using utils::strdup()
2021-03-16 08:56:52 -04:00
text_file_reader.h
more use of constexpr
2020-12-17 16:01:26 -05:00
thermo.cpp
Merge pull request #2654 from akohlmey/collected-small-changes
2021-03-16 19:34:54 -04:00
thermo.h
intial refactoring of THERMO_ENERGY mask
2021-01-21 10:31:53 -07:00
timer.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
timer.h
…
tokenizer.cpp
apply UTF-8 character replacement before creating tokens
2021-03-19 16:10:37 -04:00
tokenizer.h
make skip() function argument optional and default to 1
2021-04-04 21:14:12 -04:00
universe.cpp
fix typo
2020-12-12 23:43:11 -05:00
universe.h
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -04:00
update.cpp
make use of utils::strdup() and simplify
2021-03-16 01:17:10 -04:00
update.h
Merge branch 'master' into consistent-memory-usage
2020-09-15 12:25:16 -04:00
utils.cpp
Add utils::split_lines
2021-03-24 15:53:00 -04:00
utils.h
Add utils::split_lines
2021-03-24 15:53:00 -04:00
variable.cpp
add is_file() special variable function and unit tests for it
2021-04-02 12:07:43 -04:00
variable.h
cannot use tokenizer for parse_args() as the search for commata must be away of parenthesis
2021-03-29 21:11:07 -04:00
velocity.cpp
generalize match to fit all rigid/small derived fixes
2021-04-04 21:14:40 -04:00
velocity.h
…
verlet.cpp
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
verlet.h
…
version.h
step version strings for the next patch release
2021-03-09 07:26:59 -05:00
write_coeff.cpp
simplify
2021-03-16 00:50:29 -04:00
write_coeff.h
…
write_data.cpp
for atom style template only write out the number of types
2020-10-23 21:51:55 -04:00
write_data.h
more IWYU updates
2020-09-03 00:22:09 -04:00
write_dump.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
write_dump.h
…
write_restart.cpp
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
write_restart.h
more IWYU updates
2020-09-03 00:22:09 -04:00