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lammps/src
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Stan Moore 45eff54f79 Fix bug in compute_stress_cartesian with periodic boundary conditions
2025-02-03 21:51:27 -05:00
..
ADIOS
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
AMOEBA
silence compiler warnings
2024-08-19 00:04:50 -04:00
ASPHERE
Added symmetrization of cutoff in init_one() and fixed a print
2024-04-04 21:05:03 -04:00
ATC
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
AWPMD
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
BOCS
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
BODY
merge in current develop
2024-04-05 09:36:29 -06:00
BPM
Merge branch 'develop' into small-patches
2024-08-21 16:04:40 -04:00
BROWNIAN
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
CG-DNA
make compatible with comm_modify vel yes
2024-08-30 22:52:09 -04:00
CG-SPICA
initialize pointers in constructor. removed commented out code
2024-08-13 17:07:28 -04:00
CLASS2
cosmetic
2024-08-28 11:09:47 -04:00
COLLOID
modernize access to fixes and flag incompatible wall fixes
2024-08-16 17:52:12 -04:00
COLVARS
Add cherry-picked bugfix extracted from Colvars feature branch
2024-12-17 09:24:11 -05:00
COMPRESS
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
CORESHELL
more constant cleanups
2024-02-06 00:28:58 -05:00
DEPEND
…
DIELECTRIC
avoid segfault in msm/dielectric
2024-10-10 05:37:22 -04:00
DIFFRACTION
small corrections in the DIFFRACTION package, mostly cosmetic
2024-09-02 06:28:51 -04:00
DIPOLE
Merge branch 'develop' into general-triclinic
2024-03-08 21:32:01 -05:00
DPD-BASIC
initialize pointers in constructor. removed commented out code
2024-08-13 17:07:28 -04:00
DPD-MESO
Backport of PR #4243 by @jtclemm which fixes issue #3831
2024-07-26 18:41:20 -04:00
DPD-REACT
replace atoi() with std::stoi()
2024-07-30 21:50:44 -04:00
DPD-SMOOTH
Adding remap v restriction to doc files
2024-07-26 17:43:04 -06:00
DRUDE
fix for old error class
2025-01-23 10:02:56 -05:00
EFF
update electron radius velocities and radii in EFF NH fixes analog to fix nve/eff
2024-03-18 23:54:03 -04:00
ELECTRODE
modernize, improve error output
2024-08-18 18:49:16 -04:00
EXTRA-COMMAND
use old fashioned way to signal we want to ignore the return value
2024-08-13 11:38:22 -04:00
EXTRA-COMPUTE
Fix bug in compute_stress_cartesian with periodic boundary conditions
2025-02-03 21:51:27 -05:00
EXTRA-DUMP
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
EXTRA-FIX
fix comparison for missing arguments when using wildcards
2024-09-14 05:12:18 -04:00
EXTRA-MOLECULE
initialize pointers in constructor. removed commented out code
2024-08-13 17:07:28 -04:00
EXTRA-PAIR
expand_type_int verify->bool
2024-08-18 23:05:52 -06:00
FEP
plug memory leaks in testers
2024-08-20 09:19:58 -04:00
fmt
update fmtlib to version 10.2.1
2024-01-05 02:49:57 -05:00
GPU
major refactor for restart, data file handling. removal of dead code.
2024-06-19 11:09:56 -04:00
GRANULAR
fix typo
2024-09-26 22:14:53 -04:00
H5MD
replace atoi() with std::stoi()
2024-07-30 21:50:44 -04:00
INTEL
do not define __INTEL_COMPILER to __INTEL_LLVM_COMPILER instead test for either
2025-02-03 21:48:48 -05:00
INTERLAYER
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
KIM
Single process errors in pair style kim reported using error->one
2025-01-07 22:35:11 -05:00
KOKKOS
Need local capture for lamdas on GPUs
2025-01-21 19:35:49 -05:00
KSPACE
expand_type_int verify->bool
2024-08-18 23:05:52 -06:00
LATBOLTZ
remove dead code
2024-08-21 22:29:54 -04:00
LEPTON
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
MACHDYN
memcpymask is a constant and thus should be uppercase
2024-12-27 01:55:39 -05:00
MAKE
build system integration of geturl
2024-08-07 09:37:33 -04:00
MANIFOLD
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
MANYBODY
avoid crashes with 180 degree angles
2024-11-14 08:25:59 -05:00
MC
avoid memory leak
2024-11-12 15:05:18 -05:00
MDI
make compatible with -DLAMMPS_BIGBIG
2024-08-21 22:32:29 -04:00
MEAM
Backport MS-MEAM bugfix from upstream for L12 lattice
2024-09-27 14:59:34 -04:00
MESONT
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
MGPT
silence compiler warnings
2024-08-18 11:02:01 -04:00
MISC
fix issue with pair style srp that broke regression test
2024-08-14 05:16:45 -04:00
ML-HDNNP
fix element mapping bug in pair style hdnnp when used as a hybrid sub-style
2023-08-23 07:21:39 -04:00
ML-IAP
correct indexing when filling lmp_firstneigh array
2024-09-14 02:25:33 -04:00
ML-PACE
remove redundant initializers from headers
2024-05-16 09:42:00 -04:00
ML-POD
initialize pointers in constructor. removed commented out code
2024-08-13 17:07:28 -04:00
ML-QUIP
remove double delete[]
2024-08-30 23:22:00 -04:00
ML-RANN
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
ML-SNAP
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
ML-UF3
Remove unused var
2024-07-29 09:27:09 -06:00
MOFFF
a few more define to constexpr translations
2024-02-06 05:38:14 -05:00
MOLECULE
backport fixes to hbond/dreiding pair styles from upstream, add unit tests
2025-02-03 18:14:26 -05:00
MOLFILE
replace atoi() with std::stoi()
2024-07-30 21:50:44 -04:00
NETCDF
MPI bugfix for dump netcdf from Paul Coffman
2025-01-08 21:20:53 -05:00
OPENMP
backport fixes to hbond/dreiding pair styles from upstream, add unit tests
2025-02-03 18:14:26 -05:00
OPT
make certain local virial storage is initialized
2024-08-23 00:02:59 -04:00
ORIENT
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
PERI
…
PHONON
use safe version of Domain::minimum_image() for large image flag counts.
2024-12-15 18:20:59 -05:00
PLUGIN
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PLUMED
update fix plumed API version check and add reminder comments to build files
2024-06-17 07:11:56 -04:00
POEMS
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
PTM
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
PYTHON
sync to release version
2024-08-29 20:47:52 -04:00
QEQ
Add error check for fix acks2/reaxff/kk, tweak other error checks to print correct style
2024-09-09 17:24:40 -06:00
QMMM
…
QTB
handle thermo_modify energy yes correctly
2023-11-30 10:33:54 -05:00
REACTION
remove unused variables
2024-08-27 08:57:42 -04:00
REAXFF
fix typo
2025-01-08 17:03:51 -05:00
REPLICA
memcpymask is a constant and thus should be uppercase
2024-12-27 01:55:39 -05:00
RHEO
fix cut-n-paste error
2024-09-27 19:55:16 -04:00
RIGID
fix fmt::format() missing argument bugs
2025-01-22 23:58:36 -05:00
SCAFACOS
…
SHOCK
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:27:45 -05:00
SMTBQ
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
SPH
Backport of PR #4243 by @jtclemm which fixes issue #3831
2024-07-26 18:41:20 -04:00
SPIN
do not free a NULL communicator
2024-11-08 20:56:52 -05:00
SRD
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
STUBS
recover compilation of MPI stubs on older systems that don't default to C++11
2024-02-06 09:36:35 -05:00
TALLY
…
UEF
remove unused constants
2024-02-05 20:26:23 -05:00
VORONOI
add a few more intensive vs. externsive settings
2024-04-22 22:04:42 -04:00
VTK
fix indexing bug in dump vtk that would ignore the first 5 custom properties
2025-01-08 08:19:41 -05:00
YAFF
avoid uninitialized data access
2024-02-06 05:13:32 -05:00
.clang-format
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.gitignore
build system integration of geturl
2024-08-07 09:37:33 -04:00
accelerator_kokkos.h
Backport KOKKOS bugfixes from PR #4346
2024-10-04 18:04:29 -04:00
accelerator_omp.h
…
angle_deprecated.cpp
…
angle_deprecated.h
…
angle_hybrid.cpp
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
angle_hybrid.h
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
angle_write.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
angle_write.h
…
angle_zero.cpp
…
angle_zero.h
…
angle.cpp
add kokkosable variable
2024-06-27 22:31:59 -06:00
angle.h
add kokkosable variable
2024-06-27 22:31:59 -06:00
arg_info.cpp
…
arg_info.h
…
atom_map.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
atom_map.h
…
atom_masks.h
…
atom_vec_atomic.cpp
…
atom_vec_atomic.h
…
atom_vec_body.cpp
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
atom_vec_body.h
add missing override keywords
2024-02-06 19:36:35 -05:00
atom_vec_charge.cpp
…
atom_vec_charge.h
…
atom_vec_ellipsoid.cpp
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
atom_vec_ellipsoid.h
add missing override keywords
2024-02-06 19:36:35 -05:00
atom_vec_hybrid.cpp
…
atom_vec_hybrid.h
…
atom_vec_line.cpp
Merge branch 'develop' into general-triclinic
2024-01-29 21:05:21 -05:00
atom_vec_line.h
more updates to doc page and read_data functionality
2023-11-13 15:22:17 -07:00
atom_vec_sphere.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
atom_vec_sphere.h
…
atom_vec_tri.cpp
Merge branch 'develop' into general-triclinic
2024-01-29 21:05:21 -05:00
atom_vec_tri.h
more updates to doc page and read_data functionality
2023-11-13 15:22:17 -07:00
atom_vec.cpp
memcpymask is a constant and thus should be uppercase
2024-12-27 01:55:39 -05:00
atom_vec.h
apply clang-format
2024-07-22 23:58:10 -04:00
atom.cpp
make certain that the mass and mass_setflag arrays are fully initialized (to zero)
2024-08-31 07:08:54 -04:00
atom.h
Small doc changes, renaming status variable
2024-07-15 17:19:51 -06:00
balance.cpp
safely copy balance shift dimension string with proper termination
2023-12-14 17:32:20 -05:00
balance.h
refactor balance and fix balance to std::string to avoid buffer overflows
2023-12-02 09:32:53 -05:00
body.cpp
…
body.h
…
bond_deprecated.cpp
…
bond_deprecated.h
…
bond_hybrid.cpp
Clarifying comment on breakage in bond hybrid
2024-07-17 11:53:01 -06:00
bond_hybrid.h
Merge conflicts
2024-06-24 14:09:33 -06:00
bond_zero.cpp
…
bond_zero.h
…
bond.cpp
correct order of initializater list
2024-08-02 23:11:56 -04:00
bond.h
Port hybrid topology (bond/angle/dihedral/improper) styles to Kokkos
2024-05-20 14:28:31 -06:00
change_box.cpp
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change_box.h
…
citeme.cpp
…
citeme.h
…
comm_brick.cpp
Backport KOKKOS bugfixes from PR #4346
2024-10-04 18:04:29 -04:00
comm_brick.h
remove unused communication API
2023-05-07 21:36:29 -04:00
comm_tiled.cpp
Fix memory corruption in comm_tiled_kokkos
2024-12-18 21:55:50 -05:00
comm_tiled.h
Fix memory corruption in comm_tiled_kokkos
2024-12-18 21:55:50 -05:00
comm.cpp
Add option to specify # of numa domains for processors grid numa style, simplify numa mapping with more agressive optimization to reduce comm between numa domains.
2024-03-07 07:07:16 -08:00
comm.h
Backport KOKKOS bugfixes from PR #4346
2024-10-04 18:04:29 -04:00
command.h
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compute_aggregate_atom.cpp
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
compute_aggregate_atom.h
…
compute_angle_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_angle_local.h
…
compute_angle.cpp
…
compute_angle.h
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compute_angmom_chunk.cpp
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compute_angmom_chunk.h
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compute_bond_local.cpp
modernize, more selective argument checking, better error messages
2024-07-30 14:21:56 -04:00
compute_bond_local.h
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compute_bond.cpp
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compute_bond.h
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compute_centro_atom.cpp
make use of std::swap()
2023-09-18 16:51:19 -04:00
compute_centro_atom.h
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compute_centroid_stress_atom.cpp
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:27:45 -05:00
compute_centroid_stress_atom.h
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compute_chunk_atom.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
compute_chunk_atom.h
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compute_chunk_spread_atom.cpp
correct logic bug
2023-06-18 07:40:04 -04:00
compute_chunk_spread_atom.h
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compute_chunk.cpp
…
compute_chunk.h
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compute_cluster_atom.cpp
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
compute_cluster_atom.h
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compute_cna_atom.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_cna_atom.h
…
compute_com_chunk.cpp
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compute_com_chunk.h
…
compute_com.cpp
…
compute_com.h
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compute_coord_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_coord_atom.h
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compute_count_type.cpp
always return integers for counts
2024-04-18 11:00:02 -04:00
compute_count_type.h
sunc with GHub version
2023-05-02 13:44:04 -06:00
compute_deprecated.cpp
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compute_deprecated.h
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compute_dihedral_local.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
compute_dihedral_local.h
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compute_dihedral.cpp
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compute_dihedral.h
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compute_dipole_chunk.cpp
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compute_dipole_chunk.h
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_dipole.cpp
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compute_dipole.h
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compute_displace_atom.cpp
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compute_displace_atom.h
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compute_erotate_sphere_atom.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_erotate_sphere_atom.h
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compute_erotate_sphere.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
compute_erotate_sphere.h
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compute_fragment_atom.cpp
limit the maximum number of iterations so the LAMMPS simulation will not stall
2023-10-27 20:33:44 -04:00
compute_fragment_atom.h
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compute_global_atom.cpp
indexing bugfix for compute global/atom
2023-08-14 11:50:23 -04:00
compute_global_atom.h
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compute_group_group.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_group_group.h
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compute_gyration_chunk.cpp
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compute_gyration_chunk.h
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compute_gyration.cpp
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compute_gyration.h
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compute_heat_flux.cpp
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
compute_heat_flux.h
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compute_improper_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_improper_local.h
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compute_improper.cpp
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compute_improper.h
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compute_inertia_chunk.cpp
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compute_inertia_chunk.h
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compute_ke_atom.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_ke_atom.h
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compute_ke.cpp
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compute_ke.h
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compute_msd_chunk.cpp
store 'nchunk for msd' on first pass
2024-07-06 15:57:18 -04:00
compute_msd_chunk.h
store 'nchunk for msd' on first pass
2024-07-06 15:57:18 -04:00
compute_msd.cpp
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compute_msd.h
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compute_omega_chunk.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_omega_chunk.h
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compute_orientorder_atom.cpp
make use of std::swap()
2023-09-18 16:51:19 -04:00
compute_orientorder_atom.h
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compute_pair_local.cpp
small cleanup and modernization
2024-10-22 10:39:27 -04:00
compute_pair_local.h
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compute_pair.cpp
improve error message
2024-01-12 15:25:41 -05:00
compute_pair.h
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compute_pe_atom.cpp
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compute_pe_atom.h
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compute_pe.cpp
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compute_pe.h
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compute_pressure.cpp
improve error message
2023-05-02 12:08:55 -04:00
compute_pressure.h
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compute_property_atom.cpp
Moving temp/heat keywords out of dump to compute prop/atom
2024-02-23 14:31:40 -07:00
compute_property_atom.h
Moving temp/heat keywords out of dump to compute prop/atom
2024-02-23 14:31:40 -07:00
compute_property_chunk.cpp
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compute_property_chunk.h
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compute_property_grid.cpp
apply clang-format
2024-08-21 15:17:28 -04:00
compute_property_grid.h
apply clang-format
2024-07-22 23:58:10 -04:00
compute_property_local.cpp
small cleanup and modernization
2024-10-22 10:39:27 -04:00
compute_property_local.h
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compute_rdf.cpp
remove redundant error argument (accessible through lmp)
2024-06-25 18:19:41 -04:00
compute_rdf.h
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compute_reduce_chunk.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_reduce_chunk.h
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compute_reduce_region.cpp
fix one more example input script
2023-08-22 16:02:28 -06:00
compute_reduce_region.h
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compute_reduce.cpp
increment bugfix for "inputs local"
2025-01-14 07:08:11 -05:00
compute_reduce.h
fix logic issue in compute reduce
2023-08-23 09:47:36 -06:00
compute_slice.cpp
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compute_slice.h
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compute_stress_atom.cpp
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:27:45 -05:00
compute_stress_atom.h
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compute_temp_chunk.cpp
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compute_temp_chunk.h
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compute_temp_com.cpp
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compute_temp_com.h
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compute_temp_deform.cpp
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compute_temp_deform.h
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compute_temp_partial.cpp
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compute_temp_partial.h
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compute_temp_profile.cpp
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compute_temp_profile.h
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compute_temp_ramp.cpp
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compute_temp_ramp.h
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compute_temp_region.cpp
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compute_temp_region.h
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compute_temp_sphere.cpp
apply clang-format
2024-07-22 23:58:10 -04:00
compute_temp_sphere.h
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compute_temp.cpp
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compute_temp.h
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compute_torque_chunk.cpp
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compute_torque_chunk.h
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compute_vacf.cpp
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compute_vacf.h
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compute_vcm_chunk.cpp
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compute_vcm_chunk.h
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compute.cpp
for vectors we have to check for either extvector or extlist
2024-04-22 21:22:24 -04:00
compute.h
Backport KOKKOS bugfixes from PR #4346
2024-10-04 18:04:29 -04:00
create_atoms.cpp
bugfix from @jtclem for molecule files with multiple molecule IDs
2025-02-03 21:49:24 -05:00
create_atoms.h
remove unneeded method
2023-09-01 14:45:00 -06:00
create_bonds.cpp
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
create_bonds.h
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create_box.cpp
better documention and error checking for 2d general triclinic
2024-04-08 10:43:20 -06:00
create_box.h
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delete_atoms.cpp
Bond history compatability delete atoms
2024-06-11 13:16:34 -06:00
delete_atoms.h
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delete_bonds.cpp
delete_bonds: direct type label support
2024-05-11 14:05:48 -04:00
delete_bonds.h
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Depend.sh
Fix Makefile build for UF3 with KOKKOS
2024-07-29 09:29:11 -06:00
deprecated.cpp
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deprecated.h
…
dihedral_deprecated.cpp
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dihedral_deprecated.h
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dihedral_hybrid.cpp
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
dihedral_hybrid.h
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
dihedral_write.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
dihedral_write.h
…
dihedral_zero.cpp
…
dihedral_zero.h
…
dihedral.cpp
add kokkosable variable
2024-06-27 22:31:59 -06:00
dihedral.h
add kokkosable variable
2024-06-27 22:31:59 -06:00
displace_atoms.cpp
Fixing bpm/sphere error in fix move, displace atoms
2023-12-15 13:33:45 -07:00
displace_atoms.h
…
domain.cpp
Removing extra x-lambda conversion
2024-12-10 08:27:29 -05:00
domain.h
backport refactoring and bugfixes from PR #4190
2024-09-30 17:24:28 -04:00
dump_atom.cpp
core files: replace sprintf with snprintf
2024-07-13 15:33:56 -06:00
dump_atom.h
finalized dump command support for general triclinic
2023-11-20 12:06:58 -07:00
dump_cfg.cpp
core files: replace sprintf with snprintf
2024-07-13 15:33:56 -06:00
dump_cfg.h
…
dump_custom.cpp
core files: replace sprintf with snprintf
2024-07-13 15:33:56 -06:00
dump_custom.h
Merge branch 'develop' into general-triclinic
2024-03-08 21:32:01 -05:00
dump_deprecated.cpp
add removed MPIIO dump styles to deprecated dump styles
2023-08-20 22:03:34 -04:00
dump_deprecated.h
add removed MPIIO dump styles to deprecated dump styles
2023-08-20 22:03:34 -04:00
dump_grid_vtk.cpp
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
dump_grid_vtk.h
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
dump_grid.cpp
core files: replace sprintf with snprintf
2024-07-13 15:33:56 -06:00
dump_grid.h
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
dump_image.cpp
modified dump_image.cpp, line 1100, fixed an indexing bug causing rendering error
2024-11-20 11:51:58 -05:00
dump_image.h
…
dump_local.cpp
core files: replace sprintf with snprintf
2024-07-13 15:33:56 -06:00
dump_local.h
…
dump_movie.cpp
make consistent with write_dump
2023-08-29 20:07:35 -04:00
dump_movie.h
…
dump_xyz.cpp
core files: replace sprintf with snprintf
2024-07-13 15:33:56 -06:00
dump_xyz.h
…
dump.cpp
memcpymask is a constant and thus should be uppercase
2024-12-27 01:55:39 -05:00
dump.h
dump custom, 'typelabel' attribute
2024-05-27 23:58:58 -04:00
error.cpp
…
error.h
apply clang-format
2024-07-22 23:58:10 -04:00
ewald_const.h
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
exceptions.h
…
Fetch.sh
…
file_writer.h
…
finish.cpp
use mutex to avoid race condition when accessing thermo data during run
2025-01-12 23:27:51 -05:00
finish.h
…
fix_adapt.cpp
fix cut-n-paste bug
2024-09-24 10:57:00 -04:00
fix_adapt.h
move diamflag from fix adapt and adapt/fep to base class for cleaner code
2023-07-17 22:17:05 -04:00
fix_addforce.cpp
Reading mask too
2023-05-03 10:41:43 -06:00
fix_addforce.h
…
fix_ave_atom.cpp
…
fix_ave_atom.h
…
fix_ave_chunk.cpp
fix comparison for missing arguments when using wildcards
2024-09-14 05:12:18 -04:00
fix_ave_chunk.h
…
fix_ave_correlate.cpp
fix bug in option arg parsing of fix ave/correlate, also update doc page for fix ave/correlate/long
2024-04-04 20:51:13 -04:00
fix_ave_correlate.h
…
fix_ave_grid.cpp
fix comparison for missing arguments when using wildcards
2024-09-14 05:12:18 -04:00
fix_ave_grid.h
apply clang-format
2024-08-21 15:17:28 -04:00
fix_ave_histo_weight.cpp
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
fix_ave_histo_weight.h
…
fix_ave_histo.cpp
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
fix_ave_histo.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_ave_time.cpp
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
fix_ave_time.h
…
fix_aveforce.cpp
…
fix_aveforce.h
…
fix_balance.cpp
collapse the two /report styles into a single "report" style
2024-03-05 19:02:11 -05:00
fix_balance.h
add balance styles shift/report and rcb/report for reporting imbalances only
2024-03-05 18:24:38 -05:00
fix_bond_history.cpp
apply clang-format
2024-07-22 23:58:10 -04:00
fix_bond_history.h
Merge conflicts
2024-06-24 14:09:33 -06:00
fix_box_relax.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
fix_box_relax.h
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
fix_deform.cpp
backport refactoring and bugfixes from PR #4190
2024-09-30 17:24:28 -04:00
fix_deform.h
Improvements & bug fixes to fix def/press
2024-04-19 15:14:42 -06:00
fix_deposit.cpp
ensure atom map is reset by fix pour and fix deposit
2024-07-03 00:39:21 -04:00
fix_deposit.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_deprecated.cpp
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
fix_deprecated.h
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
fix_dt_reset.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_dt_reset.h
…
fix_dummy.cpp
…
fix_dummy.h
…
fix_efield.cpp
backport refactoring and bugfixes from PR #4190
2024-09-30 17:24:28 -04:00
fix_efield.h
make QEQ work with atom-style potential
2023-05-20 14:33:24 +10:00
fix_enforce2d.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_enforce2d.h
backport enforce2d with fix rigid bugfix
2023-11-15 07:10:55 -05:00
fix_evaporate.cpp
…
fix_evaporate.h
…
fix_external.cpp
…
fix_external.h
…
fix_gravity.cpp
…
fix_gravity.h
…
fix_group.cpp
…
fix_group.h
…
fix_halt.cpp
coding style updates
2023-12-14 11:15:28 -05:00
fix_halt.h
…
fix_heat.cpp
…
fix_heat.h
…
fix_indent.cpp
remove pointless check
2024-07-06 09:55:41 -04:00
fix_indent.h
removing whitespaces in fix_indent.h
2024-03-08 15:46:27 +01:00
fix_langevin.cpp
Fix small memory leak, add debug RNG
2025-01-21 19:34:34 -05:00
fix_langevin.h
…
fix_lineforce.cpp
…
fix_lineforce.h
…
fix_minimize.cpp
…
fix_minimize.h
…
fix_momentum.cpp
…
fix_momentum.h
…
fix_move.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_move.h
Fixing bpm/sphere error in fix move, displace atoms
2023-12-15 13:33:45 -07:00
fix_neigh_history.cpp
…
fix_neigh_history.h
Accessor for history, ensure saved bonds processed in update/special/bonds
2024-07-19 13:58:16 -06:00
fix_nh_sphere.cpp
improve error message
2024-01-26 23:18:15 -05:00
fix_nh_sphere.h
…
fix_nh.cpp
avoid access to uninitialized step_respa pointer in Nose-Hoover fixes
2024-06-22 04:19:23 -04:00
fix_nh.h
modernize
2023-10-27 03:19:11 -04:00
fix_nph_sphere.cpp
…
fix_nph_sphere.h
…
fix_nph.cpp
…
fix_nph.h
…
fix_npt_sphere.cpp
…
fix_npt_sphere.h
…
fix_npt.cpp
…
fix_npt.h
…
fix_nve_limit.cpp
modernize
2023-10-27 00:20:05 -04:00
fix_nve_limit.h
…
fix_nve_noforce.cpp
…
fix_nve_noforce.h
…
fix_nve_sphere.cpp
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
fix_nve_sphere.h
…
fix_nve.cpp
…
fix_nve.h
…
fix_nvt_sllod.cpp
use references instead of copies when looping over list of selected fixes
2023-08-03 11:00:05 -04:00
fix_nvt_sllod.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_nvt_sphere.cpp
…
fix_nvt_sphere.h
…
fix_nvt.cpp
…
fix_nvt.h
…
fix_pair.cpp
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
fix_pair.h
…
fix_planeforce.cpp
…
fix_planeforce.h
…
fix_press_berendsen.cpp
modernize
2023-11-12 04:58:24 -05:00
fix_press_berendsen.h
modernize
2023-11-12 04:58:24 -05:00
fix_press_langevin.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_press_langevin.h
modernize
2023-11-12 04:58:24 -05:00
fix_print.cpp
modernize and enable clang-format
2024-03-17 00:04:06 -04:00
fix_print.h
modernize and enable clang-format
2024-03-17 00:04:06 -04:00
fix_property_atom.cpp
add "Incorrect format in ... section of data file" to Error_details and url
2024-03-26 23:56:38 -04:00
fix_property_atom.h
Revert "add extract function to fix_property_atom"
2023-12-15 10:58:06 +10:00
fix_read_restart.cpp
…
fix_read_restart.h
…
fix_recenter.cpp
avoid direct access to internal data of Modify class instance
2024-01-21 12:19:28 -05:00
fix_recenter.h
…
fix_respa.cpp
…
fix_respa.h
…
fix_restrain.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_restrain.h
…
fix_setforce.cpp
…
fix_setforce.h
…
fix_spring_chunk.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_spring_chunk.h
…
fix_spring_self.cpp
Removed maxatom from fix spring/self, need to work on exchange for xoriginal on spring/self/kk
2023-08-11 09:43:28 -05:00
fix_spring_self.h
Removed maxatom from fix spring/self, need to work on exchange for xoriginal on spring/self/kk
2023-08-11 09:43:28 -05:00
fix_spring.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_spring.h
…
fix_store_atom.cpp
…
fix_store_atom.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_store_force.cpp
…
fix_store_force.h
…
fix_store_global.cpp
backport fix STORE/GLOBAL bugfix PR #4270
2024-08-10 10:23:45 -04:00
fix_store_global.h
…
fix_store_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_store_local.h
…
fix_store_state.cpp
…
fix_store_state.h
apply clang-format
2024-07-22 23:58:10 -04:00
fix_temp_berendsen.cpp
…
fix_temp_berendsen.h
Port Fix temp berendsen and rescale to use Kokkos
2023-12-11 12:42:45 -07:00
fix_temp_rescale.cpp
…
fix_temp_rescale.h
…
fix_thermal_conductivity.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_thermal_conductivity.h
…
fix_vector.cpp
fix incorrect extvector setting bug for using fix vector with fixes
2024-12-14 23:12:04 -05:00
fix_vector.h
fix syntax issues
2023-08-04 17:16:00 -04:00
fix_viscous.cpp
…
fix_viscous.h
…
fix_wall_harmonic.cpp
…
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_wall_lj93.h
…
fix_wall_lj126.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
…
fix_wall_lj1043.h
…
fix_wall_morse.cpp
…
fix_wall_morse.h
…
fix_wall_reflect.cpp
fix uninitialized data bug when using a child class
2024-02-01 20:15:29 -05:00
fix_wall_reflect.h
…
fix_wall_region.cpp
apply clang-format
2024-07-22 23:58:10 -04:00
fix_wall_region.h
…
fix_wall_table.cpp
…
fix_wall_table.h
…
fix_wall.cpp
backport refactoring and bugfixes from PR #4190
2024-09-30 17:24:28 -04:00
fix_wall.h
backport refactoring and bugfixes from PR #4190
2024-09-30 17:24:28 -04:00
fix.cpp
Merge pull request #4142 from jrgissing/count/types-return_integer_for_lj_units
2024-05-13 11:48:35 -06:00
fix.h
Fix small memory leak, add debug RNG
2025-01-21 19:34:34 -05:00
fmtlib_format.cpp
update fmtlib to current master branch
2023-06-25 06:30:42 -04:00
fmtlib_os.cpp
update fmtlib to version 10.2.1
2024-01-05 02:49:57 -05:00
force.cpp
must initialize deleted pointers to null since the following commands may fail
2023-10-23 07:35:10 -04:00
force.h
…
grid2d.cpp
backport grid fixes from upstream
2024-08-21 23:53:13 -04:00
grid2d.h
backport grid fixes from upstream
2024-08-21 23:53:13 -04:00
grid3d.cpp
backport grid fixes from upstream
2024-08-21 23:53:13 -04:00
grid3d.h
backport grid fixes from upstream
2024-08-21 23:53:13 -04:00
group.cpp
enable and apply clang-format
2024-08-21 09:00:11 -04:00
group.h
…
hashlittle.cpp
…
hashlittle.h
…
image.cpp
precompute random numbers to avoid memory corruption with multi-threading
2024-08-15 00:25:28 -04:00
image.h
implement anti-aliasing for dump image (and dump movie)
2023-08-16 20:24:57 -04:00
imbalance_group.cpp
…
imbalance_group.h
…
imbalance_neigh.cpp
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
imbalance_neigh.h
…
imbalance_store.cpp
…
imbalance_store.h
…
imbalance_time.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
imbalance_time.h
…
imbalance_var.cpp
…
imbalance_var.h
…
imbalance.cpp
…
imbalance.h
…
improper_deprecated.cpp
…
improper_deprecated.h
…
improper_hybrid.cpp
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
improper_hybrid.h
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
improper_zero.cpp
…
improper_zero.h
…
improper.cpp
add kokkosable variable
2024-06-27 22:31:59 -06:00
improper.h
add kokkosable variable
2024-06-27 22:31:59 -06:00
info.cpp
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2024-08-08 13:43:25 -04:00
info.h
add introspection support for -DLAMMPS_CURL
2024-08-07 10:27:19 -04:00
input.cpp
Backport KOKKOS bugfixes from PR #4346
2024-10-04 18:04:29 -04:00
input.h
support loops in lammps_commands_string()
2023-08-25 17:34:32 -04:00
Install.sh
…
integrate.cpp
fix refactoring bug
2024-01-21 14:22:41 -05:00
integrate.h
include-what-you-use updates
2024-02-27 23:42:24 -05:00
irregular.cpp
Revert "use memory create/destroy for allocating MPI objects which prefer 16 byte alignment"
2024-08-19 00:16:50 -04:00
irregular.h
…
kspace_deprecated.cpp
…
kspace_deprecated.h
…
kspace.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
kspace.h
consolidate FFT settings in headers
2024-01-31 13:28:41 -05:00
label_map.cpp
move citeme call(s) to places where labelmaps are used
2025-01-15 16:40:55 -05:00
label_map.h
dump custom, 'typelabel' attribute
2024-05-27 23:58:58 -04:00
lammps.cpp
remove sometimes misleading and often confusing warning
2025-02-03 21:50:18 -05:00
lammps.h
apply clang-format
2024-07-22 23:58:10 -04:00
lammpsplugin.h
…
lattice.cpp
remove whitespace
2024-04-08 10:49:53 -06:00
lattice.h
apply clang-format
2023-12-01 16:23:59 -05:00
library.cpp
use mutex to avoid race condition when accessing thermo data during run
2025-01-12 23:27:51 -05:00
library.h
expose new introspection to library interfaces for consistency
2024-08-07 10:37:20 -04:00
lmpfftsettings.h
Fix issue from #4007
2024-02-07 11:47:44 -07:00
lmppython.cpp
…
lmppython.h
signal that destructors may throw exceptions
2023-08-23 03:37:54 -04:00
lmprestart.h
merge with current develop
2023-10-20 13:31:32 -06:00
lmptype.h
memcpymask is a constant and thus should be uppercase
2024-12-27 01:55:39 -05:00
main.cpp
separately catch exceptions thrown by new
2024-07-03 22:20:06 -04:00
Make.sh
…
Makefile
Adding rheo make support
2024-07-03 15:30:33 -06:00
Makefile.list
…
Makefile.package.empty
…
Makefile.package.settings.empty
…
Makefile.print
…
math_const.h
…
math_eigen_impl.h
…
math_eigen.cpp
more debugging
2024-04-03 11:11:16 -06:00
math_eigen.h
add optional argument to enable overriding sort order or eigenvalues/vectors
2024-04-02 23:28:14 -04:00
math_extra.cpp
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
math_extra.h
reset quats for ellipsoids for general <-> restriced triclinic
2023-11-03 14:52:41 -06:00
math_special.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
math_special.h
…
memory.cpp
…
memory.h
…
min_cg.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
min_cg.h
…
min_deprecated.cpp
…
min_deprecated.h
…
min_fire.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
min_fire.h
…
min_hftn.cpp
…
min_hftn.h
…
min_linesearch.cpp
Changed alpha_init initialization to avoid infinite loop with 0 starting
2024-04-27 02:43:50 -04:00
min_linesearch.h
…
min_quickmin.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
min_quickmin.h
…
min_sd.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
min_sd.h
…
min.cpp
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
min.h
apply clang-format
2024-07-22 23:58:10 -04:00
minimize.cpp
…
minimize.h
…
modify.cpp
guard against not setting extscalar, extvector, or extarray when required
2024-04-22 19:55:52 -04:00
modify.h
apply clang-format
2024-07-22 23:58:10 -04:00
molecule.cpp
backport bugfix from PR #4296
2024-10-05 23:16:37 -04:00
molecule.h
store and print title line of molecule
2024-01-16 12:20:02 -05:00
my_page.cpp
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
my_page.h
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
my_pool_chunk.cpp
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
my_pool_chunk.h
add missing header
2024-07-05 16:23:02 -04:00
nbin_multi.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
nbin_multi.h
…
nbin_standard.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
nbin_standard.h
…
nbin.cpp
…
nbin.h
…
neigh_list.cpp
initial version of pair style hybrid/molecular
2024-06-09 07:02:18 -04:00
neigh_list.h
initial version of pair style hybrid/molecular
2024-06-09 07:02:18 -04:00
neigh_request.cpp
small tweaks
2024-06-09 12:03:40 -04:00
neigh_request.h
initial version of pair style hybrid/molecular
2024-06-09 07:02:18 -04:00
neighbor.cpp
must not set to unique if request is for skip list. only check for smallest pair cutoff.
2025-01-16 10:27:09 -05:00
neighbor.h
sync to release version
2024-08-29 20:47:52 -04:00
npair_bin_ghost.cpp
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_bin_ghost.h
…
npair_bin.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
npair_bin.h
Adding full atomonly bin npair style
2023-10-23 16:54:56 -06:00
npair_copy.cpp
…
npair_copy.h
…
npair_halffull.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_halffull.h
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
npair_multi_old.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_multi_old.h
…
npair_multi.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_multi.h
Merging atomonly npair styles, minor fixes
2023-10-23 16:14:56 -06:00
npair_nsq_ghost.cpp
…
npair_nsq_ghost.h
…
npair_nsq.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_nsq.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_respa_bin.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_respa_bin.h
…
npair_respa_nsq.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_respa_nsq.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_skip_respa.cpp
support molskip for r-RESPA neighbor lists
2024-06-09 10:31:16 -04:00
npair_skip_respa.h
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
npair_skip_size_off2on_oneside.cpp
Consolidating some skip npair classes
2023-12-09 22:00:22 -07:00
npair_skip_size_off2on_oneside.h
Consolidating some skip npair classes
2023-12-09 22:00:22 -07:00
npair_skip_size_off2on.cpp
Consolidating some skip npair classes
2023-12-09 22:00:22 -07:00
npair_skip_size_off2on.h
Fixing errors in headers
2023-12-10 21:37:13 -07:00
npair_skip.cpp
small tweaks
2024-06-09 12:03:40 -04:00
npair_skip.h
remove redundant and problem causing NP_INTRA flag
2024-06-10 06:46:22 -04:00
npair_trim.cpp
Merge conflicts
2023-12-08 22:45:17 -07:00
npair_trim.h
…
npair.cpp
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
npair.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
nstencil_bin.cpp
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
nstencil_bin.h
…
nstencil_ghost_bin.cpp
Cleaning up ghost stencils
2023-10-24 13:55:43 -06:00
nstencil_ghost_bin.h
Cleaning up ghost stencils
2023-10-24 13:55:43 -06:00
nstencil_multi_old.cpp
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
nstencil_multi_old.h
…
nstencil_multi.cpp
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
nstencil_multi.h
…
nstencil.cpp
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
nstencil.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
ntopo_angle_all.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_angle_template.h
…
ntopo_bond_all.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_dihedral_all.h
…
ntopo_dihedral_partial.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_improper_template.h
…
ntopo.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo.h
…
omp_compat.h
…
output.cpp
fix issues spotted by valgrind
2024-08-20 09:31:03 -04:00
output.h
…
pack.h
…
Package.sh
…
pair_born.cpp
…
pair_born.h
…
pair_buck_coul_cut.cpp
apply clang-format
2023-08-04 12:11:59 -04:00
pair_buck_coul_cut.h
…
pair_buck.cpp
…
pair_buck.h
…
pair_coul_cut.cpp
apply clang-format
2023-08-04 12:11:59 -04:00
pair_coul_cut.h
…
pair_coul_debye.cpp
…
pair_coul_debye.h
…
pair_coul_dsf.cpp
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
pair_coul_dsf.h
…
pair_coul_wolf.cpp
…
pair_coul_wolf.h
…
pair_deprecated.cpp
meam/c is no longer an alias for meam
2024-04-28 08:43:24 -04:00
pair_deprecated.h
meam/c is no longer an alias for meam
2024-04-28 08:43:24 -04:00
pair_hybrid_molecular.cpp
apply clang-format
2024-07-22 23:58:10 -04:00
pair_hybrid_molecular.h
add /omp aliases to hybrid pair styles for consistency and added tests
2024-06-10 07:33:17 -04:00
pair_hybrid_overlay.cpp
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
pair_hybrid_overlay.h
add /omp aliases to hybrid pair styles for consistency and added tests
2024-06-10 07:33:17 -04:00
pair_hybrid_scaled.cpp
move to proper place
2024-08-20 09:31:57 -04:00
pair_hybrid_scaled.h
add /omp aliases to hybrid pair styles for consistency and added tests
2024-06-10 07:33:17 -04:00
pair_hybrid.cpp
support molskip for r-RESPA neighbor lists
2024-06-09 10:31:16 -04:00
pair_hybrid.h
add /omp aliases to hybrid pair styles for consistency and added tests
2024-06-10 07:33:17 -04:00
pair_lj_cut_coul_cut.cpp
apply clang-format
2023-08-04 12:11:59 -04:00
pair_lj_cut_coul_cut.h
…
pair_lj_cut.cpp
add general triclinic options to dump custom
2023-09-04 15:26:55 -06:00
pair_lj_cut.h
…
pair_lj_expand.cpp
…
pair_lj_expand.h
…
pair_morse.cpp
…
pair_morse.h
…
pair_soft.cpp
Add Kokkos version of pair_style soft
2024-06-04 13:57:51 -06:00
pair_soft.h
Add Kokkos version of pair_style soft
2024-06-04 13:57:51 -06:00
pair_table.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
pair_table.h
…
pair_yukawa.cpp
…
pair_yukawa.h
…
pair_zbl_const.h
…
pair_zbl.cpp
…
pair_zbl.h
…
pair_zero.cpp
…
pair_zero.h
…
pair.cpp
Merge branch 'develop' into type-labels-for-pair_style_commands
2024-08-13 16:19:44 -04:00
pair.h
apply clang-format
2024-07-22 23:58:10 -04:00
platform.cpp
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
platform.h
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
pointers.h
signal that destructors may throw exceptions
2023-08-23 03:37:54 -04:00
potential_file_reader.cpp
Edits to devleoper doc files 2
2024-08-15 17:12:39 -06:00
potential_file_reader.h
…
procmap.cpp
Add option to specify # of numa domains for processors grid numa style, simplify numa mapping with more agressive optimization to reduce comm between numa domains.
2024-03-07 07:07:16 -08:00
procmap.h
Add option to specify # of numa domains for processors grid numa style, simplify numa mapping with more agressive optimization to reduce comm between numa domains.
2024-03-07 07:07:16 -08:00
Purge.list
update Purge.list and avoid redundant checks
2023-12-03 23:27:53 -05:00
random_mars.cpp
…
random_mars.h
…
random_park.cpp
…
random_park.h
…
rcb.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
rcb.h
…
read_data.cpp
apply clang-format
2024-07-31 06:49:55 -04:00
read_data.h
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
read_dump.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
read_dump.h
undo "boxgeom" changes
2023-11-03 16:40:18 -04:00
read_restart.cpp
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
read_restart.h
remove MPIIO sources and references to them. update Purge.list and build systems
2023-08-20 21:51:33 -04:00
reader_native.cpp
try to make coverity happy
2024-08-22 23:55:59 -04:00
reader_native.h
…
reader_xyz.cpp
improve error message and labelmap detection
2024-09-21 22:20:37 -04:00
reader_xyz.h
…
reader.cpp
…
reader.h
consolidate dump file field enumerators into reader.h header for consistency
2023-10-22 18:09:11 -04:00
region_block.cpp
…
region_block.h
…
region_cone.cpp
apply clang-format
2024-07-31 06:49:55 -04:00
region_cone.h
Include method & variable definitions in region_cone.h
2023-10-20 13:31:48 +03:00
region_cylinder.cpp
force initialization
2024-08-23 00:09:41 -04:00
region_cylinder.h
…
region_deprecated.cpp
…
region_deprecated.h
…
region_ellipsoid.cpp
Fixes #3925 in region_ellipsoid.cpp
2023-10-04 10:56:13 -04:00
region_ellipsoid.h
make utility functions local and static. remove from class.
2023-10-04 10:33:27 -04:00
region_intersect.cpp
…
region_intersect.h
…
region_plane.cpp
…
region_plane.h
…
region_prism.cpp
…
region_prism.h
…
region_sphere.cpp
…
region_sphere.h
…
region_union.cpp
…
region_union.h
…
region.cpp
…
region.h
…
replicate.cpp
initialize pointers to null in constructor
2024-05-15 13:49:54 -04:00
replicate.h
apply clang-format
2024-07-22 23:58:10 -04:00
rerun.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
rerun.h
…
reset_atoms_id.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
reset_atoms_id.h
…
reset_atoms_image.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
reset_atoms_image.h
…
reset_atoms_mol.cpp
…
reset_atoms_mol.h
…
respa.cpp
…
respa.h
…
run.cpp
…
run.h
…
set.cpp
Small doc changes, renaming status variable
2024-07-15 17:19:51 -06:00
set.h
…
special.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
special.h
…
suffix.h
…
table_file_reader.cpp
…
table_file_reader.h
…
tabular_function.cpp
…
tabular_function.h
…
text_file_reader.cpp
be more paranoid about cleaning up
2024-08-20 04:10:15 -04:00
text_file_reader.h
…
thermo.cpp
fix small memory leak
2025-02-03 18:17:37 -05:00
thermo.h
macOS does not like forward declarations for standard C++ classes
2025-01-12 23:51:36 -05:00
timer.cpp
Timer::_timeout should be double and it should be allowed to have fractions.
2024-06-29 03:43:26 -04:00
timer.h
Timer::_timeout should be double and it should be allowed to have fractions.
2024-06-29 03:43:26 -04:00
tokenizer.cpp
backport ValueTokenizer improvements from upstream
2024-07-30 16:43:46 -04:00
tokenizer.h
add a "matches()" method to the Tokenizer and ValueTokenizer classes using utils::strmatch()
2024-07-05 15:45:49 -04:00
universe.cpp
use std::stoX() functions
2024-07-30 03:57:23 -04:00
universe.h
…
update.cpp
enforce initialization
2024-08-01 22:12:40 -04:00
update.h
programming style updates
2023-10-21 14:57:26 -04:00
utils.cpp
simplify; make certain nmax is always initialized
2024-08-22 23:39:29 -04:00
utils.h
Merge pull request #4262 from jrgissing/type-labels-for-pair_style_commands
2024-08-19 15:02:23 -04:00
variable.cpp
memcpymask is a constant and thus should be uppercase
2024-12-27 01:55:39 -05:00
variable.h
must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
2024-06-03 07:50:16 -04:00
velocity.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
velocity.h
…
verlet.cpp
…
verlet.h
…
version.h
flag as update 2
2024-12-16 22:54:30 -05:00
write_coeff.cpp
use std::stoX() functions
2024-07-30 03:57:23 -04:00
write_coeff.h
…
write_data.cpp
when using "write_data" with "noinit" and "pair ij" generate missing pair coeffs by calling Pair::init_one()
2024-08-06 06:17:44 -04:00
write_data.h
when using "write_data" with "noinit" and "pair ij" generate missing pair coeffs by calling Pair::init_one()
2024-08-06 06:17:44 -04:00
write_dump.cpp
sync to release version
2024-08-29 20:47:52 -04:00
write_dump.h
…
write_restart.cpp
Merge branch 'develop' into general-triclinic
2024-01-18 15:01:09 -05:00
write_restart.h
remove MPIIO sources and references to them. update Purge.list and build systems
2023-08-20 21:51:33 -04:00