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patch_2Aug2023_update4
lammps/src
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Axel Kohlmeyer 6fbb96140f avoid INTEL package compilation failure with upcoming Intel compiler releases
2024-08-22 17:42:14 -04:00
..
ADIOS
Initialize ADIOS dumps only the first time when
2023-09-13 08:57:14 -04:00
AMOEBA
Merge pull request #3684 from jrgissing/encode_improper_symmetries
2023-03-16 12:33:15 -04:00
ASPHERE
Added symmetrization of cutoff in init_one() and fixed a print
2024-04-04 21:05:03 -04:00
ATC
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
AWPMD
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
BOCS
whitespace
2023-10-19 12:53:13 -04:00
BODY
must always return nfaces=0 for less than 3 vertices
2024-04-03 15:08:59 -04:00
BPM
update loop over adapt fixes logic
2023-07-18 11:10:41 -04:00
BROWNIAN
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
CG-DNA
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
CG-SPICA
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
CLASS2
Merge pull request #3684 from jrgissing/encode_improper_symmetries
2023-03-16 12:33:15 -04:00
COLLOID
modernize access to fixes and flag incompatible wall fixes
2024-08-16 17:52:12 -04:00
COLVARS
Update Colvars library to version 2023-05-01
2023-05-17 13:29:00 -04:00
COMPRESS
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
CORESHELL
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
DEPEND
…
DIELECTRIC
sync with develop
2023-08-03 11:33:14 -04:00
DIFFRACTION
fix conversion bug when input is in radians
2024-02-26 07:54:46 -05:00
DIPOLE
avoid division by zero in angle style dipole
2023-07-04 08:13:06 -04:00
DPD-BASIC
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
DPD-MESO
Backport of PR #4243 by @jtclemm which fixes issue #3831
2024-07-26 18:41:20 -04:00
DPD-REACT
address issues flagged by coverity scan
2023-06-17 00:35:05 -04:00
DPD-SMOOTH
Backport of PR #4243 by @jtclemm which fixes issue #3831
2024-07-26 18:41:20 -04:00
DRUDE
correct check for incompatible rigid fixes
2023-03-23 15:34:54 -04:00
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
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
EXTRA-COMPUTE
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
EXTRA-DUMP
fix typo in comment
2024-07-23 19:03:58 -04:00
EXTRA-FIX
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:27:45 -05:00
EXTRA-MOLECULE
correct factor 2 force error for m=1 in angle style cosine/periodic
2024-01-12 11:49:31 -05:00
EXTRA-PAIR
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
FEP
update fix adapt/fep from fix adapt. only supports 2-d parameters for pair styles
2023-12-06 14:35:05 -05:00
fmt
suppress bogus warnings with gcc 13.0 and later
2023-05-01 21:10:18 -04:00
GPU
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
GRANULAR
ensure atom map is reset by fix pour and fix deposit
2024-07-03 00:39:21 -04:00
H5MD
import modernization from upstream
2023-01-11 21:41:58 -05:00
INTEL
avoid INTEL package compilation failure with upcoming Intel compiler releases
2024-08-22 17:42:14 -04:00
INTERLAYER
Revert "disable neighbor list trimming for all other pair styles requesting neighbors of ghosts"
2023-10-16 13:55:48 -04:00
KIM
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
KOKKOS
Backport of commit 8bba2d12ec : Fix bug in GPU/CPU overlap
2024-07-24 08:28:17 -04:00
KSPACE
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
LATBOLTZ
fix LATBOLTZ example
2024-08-16 17:53:59 -04:00
LEPTON
add pair style lepton/sphere
2023-03-28 21:03:20 -04:00
MACHDYN
fix issues with compute smd/vol and related docs
2024-08-16 17:53:39 -04:00
MAKE
copy intel C++17 compiler hack to Kokkos makefiles
2023-11-21 13:00:09 -05:00
MANIFOLD
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
MANYBODY
Revert "avoid issue with neighbor list trimming when used as a hybrid substyle"
2023-10-16 13:55:53 -04:00
MC
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
MDI
Fix bug in MDI energy
2023-09-01 07:33:36 -04:00
MEAM
whitespace
2024-08-08 21:47:26 -04:00
MESONT
the MESONT package depends on the MOLECULE package since the last upgrade
2023-08-23 19:04:01 -04:00
MGPT
fix bugs where an Atom::tag value was stored in an int and not a tagint
2023-07-09 15:41:39 -04:00
MISC
backport bugfixes for fix ipi from development branch
2024-07-26 23:35:14 -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
Backport of PR #3954 to stable release
2023-10-26 20:43:59 -04:00
ML-PACE
Update pair_pace_extrapolation.cpp
2023-11-10 11:51:15 -05:00
ML-POD
update podstruct initializer lists with SNAP default parameters
2023-01-18 22:56:43 -05:00
ML-QUIP
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
ML-RANN
update developer reference text
2023-01-10 21:53:09 -05:00
ML-SNAP
link pair style hybrid/scaled to fix adapt and fix alchemy
2023-02-28 11:22:28 -05:00
MOFFF
encode improper symmetries
2023-03-09 22:04:08 -05:00
MOLECULE
Backport cmap fixes for compatibility with charmm-gui from develop branch
2023-12-16 23:33:24 -05:00
MOLFILE
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
MPIIO
avoid segfaults if a dump is created and followed by run pre no
2023-06-20 13:31:16 -04:00
MSCG
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
NETCDF
consolidate LAMMPS data type constants and enums and use the same names
2023-06-10 19:23:11 -04:00
OPENMP
re-align ReaxFF OpenMP version of ValidateLists with serial version
2024-07-25 08:46:39 -04:00
OPT
remove unused include and related statements
2023-06-07 06:25:47 -04:00
ORIENT
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
PERI
avoid segfault when atom style peri is used in a hybrid atom style
2023-02-21 18:11:59 -05:00
PHONON
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
PLUGIN
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
PLUMED
update Plumed support for version 2.8.4 and 2.9.1
2024-06-10 09:58:20 -04:00
POEMS
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
PTM
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
PYTHON
only call post_force() if it was selected as callback.
2024-07-11 15:03:02 -04:00
QEQ
error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid
2024-06-18 09:54:00 -04:00
QMMM
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
QTB
handle thermo_modify energy yes correctly
2023-11-30 10:33:54 -05:00
REACTION
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
REAXFF
only print fix reaxff/bonds output during setup the first time
2024-07-15 06:58:50 -04:00
REPLICA
must use the "roots" communicator only on world->me == 0
2024-06-28 14:19:31 -04:00
RIGID
avoid segfault in fix shake/rattle when timestep is changed before run
2024-06-22 14:20:38 -04:00
SCAFACOS
update developer reference text
2023-01-10 21:53:09 -05:00
SHOCK
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:27:45 -05:00
SMTBQ
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
SPH
Backport of PR #4243 by @jtclemm which fixes issue #3831
2024-07-26 18:41:20 -04:00
SPIN
Allow compute spin for groups other than all
2024-04-04 20:54:43 -04:00
SRD
must initialize typefirst now after recent changes from @dsbolin
2023-08-25 10:19:30 -04:00
STUBS
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
TALLY
improve error messages
2023-04-26 14:58:12 -04:00
UEF
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
VORONOI
remove dead code
2023-03-23 18:45:25 -04:00
VTK
make error messages consistent and improve their grammar
2023-07-21 11:24:57 -04:00
YAFF
address issues flagged by coverity scan
2023-06-17 00:35:05 -04:00
.clang-format
…
.gitignore
add missing entry
2023-07-27 10:43:20 -04:00
accelerator_kokkos.h
fix up non-KOKKOS case
2023-03-06 22:57:06 -05:00
accelerator_omp.h
update developer reference text
2023-01-10 21:53:09 -05:00
angle_deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
angle_deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
angle_hybrid.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
angle_hybrid.h
update developer reference text
2023-01-10 21:53:09 -05:00
angle_write.cpp
Correctly build argv with nullptr at the end
2023-11-10 11:46:40 -05:00
angle_write.h
implement angle_write command
2022-12-24 22:52:16 -05:00
angle_zero.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
angle_zero.h
update developer reference text
2023-01-10 21:53:09 -05:00
angle.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
angle.h
update developer reference text
2023-01-10 21:53:09 -05:00
arg_info.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
arg_info.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_map.cpp
avoid segmentation fault when atom map is cleared before sametag is allocated
2023-03-28 01:48:16 -04:00
atom_map.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_masks.h
Added lj/cut/dipole/cut/kk and lj/expand/coul/long/kk, added AtomVecKokkos, enabled FixNVESphereKokkos to update dipole
2023-01-28 00:34:55 -06:00
atom_vec_atomic.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_atomic.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_body.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_body.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_charge.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_charge.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_ellipsoid.cpp
simplify
2023-03-26 17:26:03 -04:00
atom_vec_ellipsoid.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_hybrid.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_hybrid.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_line.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_line.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_sphere.cpp
update loop over adapt fixes logic
2023-07-18 11:10:41 -04:00
atom_vec_sphere.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom_vec.cpp
fix issues with reading and writing data files for systems without atom IDs
2024-01-31 20:32:41 -05:00
atom_vec.h
update developer reference text
2023-01-10 21:53:09 -05:00
atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
atom.h
Merge branch 'develop' of https://github.com/lammps/lammps into kk_optimize
2023-05-15 10:48:51 -06:00
balance.cpp
safely copy balance shift dimension string with proper termination
2023-12-14 17:32:20 -05:00
balance.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
body.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
body.h
update developer reference text
2023-01-10 21:53:09 -05:00
bond_deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
bond_deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
bond_hybrid.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
bond_hybrid.h
update developer reference text
2023-01-10 21:53:09 -05:00
bond_zero.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
bond_zero.h
update developer reference text
2023-01-10 21:53:09 -05:00
bond.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
bond.h
update developer reference text
2023-01-10 21:53:09 -05:00
change_box.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
change_box.h
update developer reference text
2023-01-10 21:53:09 -05:00
citeme.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
citeme.h
update developer reference text
2023-01-10 21:53:09 -05:00
comm_brick.cpp
remove unused communication API
2023-05-07 21:36:29 -04:00
comm_brick.h
remove unused communication API
2023-05-07 21:36:29 -04:00
comm_tiled.cpp
remove unused communication API
2023-05-07 21:36:29 -04:00
comm_tiled.h
remove unused communication API
2023-05-07 21:36:29 -04:00
comm.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
comm.h
remove unused communication API
2023-05-07 21:36:29 -04:00
command.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_aggregate_atom.cpp
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
compute_aggregate_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_angle_local.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_angle_local.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_angle.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_angle.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_angmom_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_angmom_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_bond_local.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_bond_local.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_bond.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_bond.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_centro_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_centro_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
compute_chunk_atom.cpp
fix ids once bug in compute chunk/atom
2023-03-22 22:21:13 -04:00
compute_chunk_atom.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_chunk_spread_atom.cpp
correct logic bug
2023-06-18 07:40:04 -04:00
compute_chunk_spread_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_chunk.cpp
fix typo
2023-03-25 06:06:58 -04:00
compute_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_cluster_atom.cpp
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
compute_cluster_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_cna_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_cna_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_com_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_com_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_com.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_com.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_coord_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_coord_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_count_type.cpp
avoid false positive with static code analysis
2023-07-13 10:53:56 -04:00
compute_count_type.h
sunc with GHub version
2023-05-02 13:44:04 -06:00
compute_deprecated.cpp
remove Fortran library and the styles based on it from MESONT package
2023-01-20 18:29:54 -05:00
compute_deprecated.h
remove Fortran library and the styles based on it from MESONT package
2023-01-20 18:29:54 -05:00
compute_dihedral_local.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_dihedral_local.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_dihedral.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_dihedral.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_dipole_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_dipole_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_dipole.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_dipole.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_displace_atom.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_displace_atom.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_erotate_sphere_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_erotate_sphere_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_erotate_sphere.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_erotate_sphere.h
Port compute_erotate_sphere to Kokkos
2023-03-17 11:49:42 -06:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
compute_global_atom.cpp
indexing bugfix for compute global/atom
2023-08-14 11:50:23 -04:00
compute_global_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_group_group.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_group_group.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_gyration_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_gyration_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_gyration.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
compute_gyration.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_heat_flux.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
compute_heat_flux.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_improper_local.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_improper_local.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_improper.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_improper.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_inertia_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_inertia_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_ke_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_ke_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_ke.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_ke.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_msd_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_msd_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_msd.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_msd.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_omega_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_omega_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_orientorder_atom.cpp
replace for (;;) with while (true)
2023-06-25 05:56:51 -04:00
compute_orientorder_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_pair_local.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
compute_pair_local.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_pair.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
compute_pair.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_pe_atom.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_pe_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_pe.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_pe.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_pressure.cpp
improve error message
2023-05-02 12:08:55 -04:00
compute_pressure.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_property_atom.cpp
fix error message
2023-07-10 18:48:13 -04:00
compute_property_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_property_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_property_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_property_grid.cpp
fix valgrind issues
2022-12-15 08:48:27 -07:00
compute_property_grid.h
remove whitespace
2022-11-07 16:18:40 -07:00
compute_property_local.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
compute_property_local.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_rdf.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_rdf.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_reduce_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_reduce_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_reduce_region.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_reduce_region.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_reduce.cpp
silence compiler warnings
2023-04-15 22:00:42 -04:00
compute_reduce.h
Implement maxabs and minabs atom reduction operations
2023-04-12 09:28:04 +02:00
compute_slice.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_slice.h
update developer reference text
2023-01-10 21:53:09 -05:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_temp_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_temp_com.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_com.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_deform.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_deform.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_partial.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_partial.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_profile.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_profile.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_ramp.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_ramp.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_region.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_region.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_sphere.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp_sphere.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_temp.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
compute_temp.h
update developer reference text
2023-01-10 21:53:09 -05:00
compute_torque_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_torque_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_vacf.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
compute_vacf.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_vcm_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_vcm_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute.cpp
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
compute.h
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
create_atoms.cpp
fix bug with assigning molecule IDs in parallel
2024-02-09 11:08:21 -05:00
create_atoms.h
update developer reference text
2023-01-10 21:53:09 -05:00
create_bonds.cpp
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
create_bonds.h
update developer reference text
2023-01-10 21:53:09 -05:00
create_box.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
create_box.h
update developer reference text
2023-01-10 21:53:09 -05:00
delete_atoms.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
delete_atoms.h
update developer reference text
2023-01-10 21:53:09 -05:00
delete_bonds.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
delete_bonds.h
update developer reference text
2023-01-10 21:53:09 -05:00
Depend.sh
add missing dependency
2023-12-14 16:00:10 -05:00
deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
dihedral_deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
dihedral_deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
dihedral_hybrid.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
dihedral_hybrid.h
update developer reference text
2023-01-10 21:53:09 -05:00
dihedral_write.cpp
Correctly build argv with nullptr at the end
2023-11-10 11:46:40 -05:00
dihedral_write.h
add dihedral_write command
2022-12-25 07:01:37 -05:00
dihedral_zero.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
dihedral_zero.h
update developer reference text
2023-01-10 21:53:09 -05:00
dihedral.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
dihedral.h
update developer reference text
2023-01-10 21:53:09 -05:00
displace_atoms.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
displace_atoms.h
update developer reference text
2023-01-10 21:53:09 -05:00
domain.cpp
call alternate minimum image code from @stanmoore1 from fix rigid/small
2024-04-04 20:49:46 -04:00
domain.h
call alternate minimum image code from @stanmoore1 from fix rigid/small
2024-04-04 20:49:46 -04:00
dump_atom.cpp
restore clang-format comments
2023-06-23 08:22:31 -04:00
dump_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
dump_cfg.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
dump_cfg.h
update developer reference text
2023-01-10 21:53:09 -05:00
dump_custom.cpp
make error messages consistent and improve their grammar
2023-07-21 11:24:57 -04:00
dump_custom.h
Merge branch 'develop' into gran-temp
2023-03-16 17:44:36 -04:00
dump_deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
dump_deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
dump_grid_vtk.cpp
enable and apply clang-format
2022-12-01 11:02:04 -05:00
dump_grid_vtk.h
silence compiler warnings
2022-12-01 10:51:04 -05:00
dump_grid.cpp
make error messages consistent and improve their grammar
2023-07-21 11:24:57 -04:00
dump_grid.h
more work on dump grid/vtk
2022-11-14 15:31:11 -07:00
dump_image.cpp
remove redundant code and fix memory leaks
2023-11-24 05:06:53 -05:00
dump_image.h
update developer reference text
2023-01-10 21:53:09 -05:00
dump_local.cpp
make error messages consistent and improve their grammar
2023-07-21 11:24:57 -04:00
dump_local.h
update developer reference text
2023-01-10 21:53:09 -05:00
dump_movie.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
dump_movie.h
update developer reference text
2023-01-10 21:53:09 -05:00
dump_xyz.cpp
avoid segfaults if a dump is created and followed by run pre no
2023-06-20 13:31:16 -04:00
dump_xyz.h
update developer reference text
2023-01-10 21:53:09 -05:00
dump.cpp
restore clang-format comments
2023-06-23 08:22:31 -04:00
dump.h
update developer reference text
2023-01-10 21:53:09 -05:00
error.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
error.h
update fmtlib to version 9.1.0 to avoid compilation issues with PGI/NVHPC compilers
2023-03-23 18:34:42 -04:00
exceptions.h
update developer reference text
2023-01-10 21:53:09 -05:00
Fetch.sh
…
file_writer.h
update developer reference text
2023-01-10 21:53:09 -05:00
finish.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
finish.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_adapt.cpp
add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep
2023-11-23 12:38:27 -05:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
fix_ave_atom.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_ave_atom.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_ave_chunk.cpp
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:27:45 -05:00
fix_ave_chunk.h
update developer reference text
2023-01-10 21:53:09 -05:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
fix_ave_grid.cpp
backport grid fixes from upstream
2024-08-21 23:53:13 -04:00
fix_ave_grid.h
small bookkeeping changes
2022-11-30 09:51:13 -07:00
fix_ave_histo_weight.cpp
alternate fix to PR #4116
2024-04-03 18:07:24 -04:00
fix_ave_histo_weight.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_ave_histo.cpp
Added a vectorstyle variable check for fix_ave_histo.cpp
2024-04-27 02:41:12 -04:00
fix_ave_histo.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_ave_time.cpp
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:27:45 -05:00
fix_ave_time.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_aveforce.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_aveforce.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_balance.cpp
safely copy balance shift dimension string with proper termination
2023-12-14 17:32:20 -05:00
fix_balance.h
add user option for performing message sorting during load balancing
2023-03-06 09:48:33 -07:00
fix_bond_history.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_bond_history.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_box_relax.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_box_relax.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_deform.cpp
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
fix_deform.h
update developer reference text
2023-01-10 21:53:09 -05:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
fix_deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_dt_reset.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_dt_reset.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_dummy.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_dummy.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_efield.cpp
make using energy and potential keyword at the same time an error
2023-05-31 13:20:35 -04:00
fix_efield.h
make QEQ work with atom-style potential
2023-05-20 14:33:24 +10:00
fix_enforce2d.cpp
backport enforce2d with fix rigid bugfix
2023-11-15 07:10:55 -05:00
fix_enforce2d.h
backport enforce2d with fix rigid bugfix
2023-11-15 07:10:55 -05:00
fix_evaporate.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_evaporate.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_external.cpp
zero out fix external local data when allocated to avoid uninitialized data access
2023-04-18 09:53:01 -04:00
fix_external.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_gravity.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_gravity.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_group.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
fix_group.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_halt.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_halt.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_heat.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_heat.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_indent.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_indent.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_langevin.cpp
protect a couple more fixes from segfaults from errors in derived classes
2023-06-17 18:52:57 -04:00
fix_langevin.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_lineforce.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_lineforce.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_minimize.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_minimize.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_momentum.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_momentum.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_move.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_move.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_neigh_history.cpp
enable and apply clang-format
2023-04-21 12:27:14 -04:00
fix_neigh_history.h
consolidate enum into header file
2023-04-21 12:23:03 -04:00
fix_nh_sphere.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nh_sphere.h
update developer reference text
2023-01-10 21:53:09 -05:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nph_sphere.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nph_sphere.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nph.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nph.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_npt_sphere.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_npt_sphere.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_npt.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_npt.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nve_limit.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_nve_limit.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nve_noforce.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nve_noforce.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nve_sphere.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nve_sphere.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nve.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_nve.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nvt_sllod.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_nvt_sllod.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nvt_sphere.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nvt_sphere.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nvt.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_nvt.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_pair.cpp
fix a bug in fix pair
2023-06-18 20:39:18 -05:00
fix_pair.h
refactor fix_pair.h/cpp: extract method "query_pstyle" and call it also in void FixPair::init()
2023-01-04 15:00:03 +01:00
fix_planeforce.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_planeforce.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_press_berendsen.cpp
debug fix_modify press for press/berendsen
2023-06-18 17:51:15 +10:00
fix_press_berendsen.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_print.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_print.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_property_atom.cpp
backport KOKKOS package fixes from PR #3930 by @stanmoore1
2023-10-13 16:32:36 -04:00
fix_property_atom.h
backport KOKKOS package fixes from PR #3930 by @stanmoore1
2023-10-13 16:32:36 -04:00
fix_read_restart.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_read_restart.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_recenter.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_recenter.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_respa.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_respa.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_restrain.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_restrain.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_setforce.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_setforce.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_spring_chunk.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_spring_chunk.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_spring_self.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_spring_self.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_spring.cpp
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
fix_spring.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_store_atom.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
fix_store_atom.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
fix_store_force.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_store_force.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_store_global.cpp
backport fix STORE/GLOBAL bugfix PR #4270
2024-08-10 10:23:45 -04:00
fix_store_global.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_store_local.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_store_local.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_store_state.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_store_state.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_temp_berendsen.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_temp_berendsen.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_temp_rescale.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_temp_rescale.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_thermal_conductivity.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_thermal_conductivity.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_update_special_bonds.cpp
Fixing merge conflicts
2023-03-20 14:19:58 -06:00
fix_update_special_bonds.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_vector.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
fix_vector.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_viscous.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_viscous.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_wall_harmonic.cpp
remove unused namespace import
2023-02-22 19:06:07 -05:00
fix_wall_harmonic.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_wall_lj93.cpp
use powint() instead of pow() for faster and more accurate results
2023-03-25 10:12:05 -04:00
fix_wall_lj93.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_wall_lj126.cpp
use powint() instead of pow() for faster and more accurate results
2023-03-25 10:12:05 -04:00
fix_wall_lj126.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_wall_lj1043.cpp
use powint() instead of pow() for faster and more accurate results
2023-03-25 10:12:05 -04:00
fix_wall_lj1043.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_wall_morse.cpp
fix bug in fix wall/morse that was computing forces incorrectly
2023-02-23 15:38:20 -05:00
fix_wall_morse.h
update developer reference text
2023-01-10 21:53:09 -05:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
fix_wall_region.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
fix_wall_region.h
update developer reference text
2023-01-10 21:53:09 -05:00
fix_wall_table.cpp
fixes to avoid uninitialized or out-of-bounds memory accesses
2023-02-22 23:29:46 -05:00
fix_wall_table.h
add fix wall/table
2023-02-22 19:06:07 -05:00
fix_wall.cpp
fixes to avoid uninitialized or out-of-bounds memory accesses
2023-02-22 23:29:46 -05:00
fix_wall.h
add fix wall/table
2023-02-22 19:06:07 -05:00
fix.cpp
backport enforce2d with fix rigid bugfix
2023-11-15 07:10:55 -05:00
fix.h
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
fmtlib_format.cpp
update fmtlib to version 9.1.0 to avoid compilation issues with PGI/NVHPC compilers
2023-03-23 18:34:42 -04:00
fmtlib_os.cpp
update fmtlib to version 9.1.0 to avoid compilation issues with PGI/NVHPC compilers
2023-03-23 18:34:42 -04:00
force.cpp
must initialize deleted pointers to null since the following commands may fail
2023-10-23 07:35:10 -04:00
force.h
update developer reference text
2023-01-10 21:53:09 -05:00
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
remove '.'
2023-01-20 10:37:09 -05:00
group.h
update developer reference text
2023-01-10 21:53:09 -05:00
hashlittle.cpp
…
hashlittle.h
…
image.cpp
speed up SSAO with OpenMP multi-threading, if available
2023-08-19 20:12:33 -04:00
image.h
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_group.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_group.h
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_neigh.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_neigh.h
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_store.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_store.h
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_time.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_time.h
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_var.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance_var.h
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
imbalance.h
update developer reference text
2023-01-10 21:53:09 -05:00
improper_deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
improper_deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
improper_hybrid.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
improper_hybrid.h
update developer reference text
2023-01-10 21:53:09 -05:00
improper_zero.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
improper_zero.h
update developer reference text
2023-01-10 21:53:09 -05:00
improper.cpp
encode improper symmetries
2023-03-09 22:04:08 -05:00
improper.h
fix whitespace
2023-03-16 12:55:30 -04:00
info.cpp
make compatible with Kokkos 3.7
2023-11-23 14:25:05 -05:00
info.h
update developer reference text
2023-01-10 21:53:09 -05:00
input.cpp
must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
2024-06-03 07:50:16 -04:00
input.h
update developer reference text
2023-01-10 21:53:09 -05:00
Install.sh
…
integrate.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
integrate.h
update developer reference text
2023-01-10 21:53:09 -05:00
irregular.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
irregular.h
update developer reference text
2023-01-10 21:53:09 -05:00
kspace_deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
kspace_deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
kspace.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
kspace.h
update developer reference text
2023-01-10 21:53:09 -05:00
label_map.cpp
Fix reading empty type label string in restart
2024-07-31 10:16:19 -04:00
label_map.h
update developer reference text
2022-10-24 11:08:26 -04:00
lammps.cpp
bugfix: make copy of exename
2023-11-10 11:46:53 -05:00
lammps.h
Correctly build argv with nullptr at the end
2023-11-10 11:46:40 -05:00
lammpsplugin.h
update developer reference text
2023-01-10 21:53:09 -05:00
lattice.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
lattice.h
update developer reference text
2023-01-10 21:53:09 -05:00
library.cpp
fix memory leaks in lammps_gather*concat() functions of the library interface
2024-03-19 12:04:40 -04:00
library.h
consolidate LAMMPS data type constants and enums and use the same names
2023-06-10 19:23:11 -04:00
lmpfftsettings.h
update developer reference text
2023-01-10 21:53:09 -05:00
lmppython.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
lmppython.h
update developer reference text
2023-01-10 21:53:09 -05:00
lmprestart.h
update developer reference text
2023-01-10 21:53:09 -05:00
lmptype.h
consolidate use of cstdint and cinttypes, with the latter being a superset of the former
2023-07-24 16:29:54 -04:00
lmpwindows.h
update developer reference text
2023-01-10 21:53:09 -05:00
main.cpp
simplify
2023-03-07 13:47:39 -05:00
Make.sh
Merge branch 'develop' into gran-temp
2023-03-16 17:44:36 -04:00
Makefile
Merge branch 'develop' into remove-fix-latte
2023-03-29 14:43:45 -06:00
Makefile.list
…
Makefile.package.empty
…
Makefile.package.settings.empty
…
Makefile.print
…
math_const.h
update developer reference text
2023-01-10 21:53:09 -05:00
math_eigen_impl.h
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
math_eigen.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
math_eigen.h
update developer reference text
2023-01-10 21:53:09 -05:00
math_extra.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
math_extra.h
update developer reference text
2023-01-10 21:53:09 -05:00
math_special.cpp
…
math_special.h
update developer reference text
2023-01-10 21:53:09 -05:00
memory.cpp
avoid 32-bit integer overflow when allocating memory for neighbor list copy
2023-04-24 20:45:49 -04:00
memory.h
update developer reference text
2023-01-10 21:53:09 -05:00
min_cg.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
min_cg.h
update developer reference text
2023-01-10 21:53:09 -05:00
min_deprecated.cpp
add deprecation handler for removed/renamed minimizer styles
2023-01-20 19:05:50 -05:00
min_deprecated.h
add deprecation handler for removed/renamed minimizer styles
2023-01-20 19:05:50 -05:00
min_fire.cpp
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
min_fire.h
update developer reference text
2023-01-10 21:53:09 -05:00
min_hftn.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
min_hftn.h
update developer reference text
2023-01-10 21:53:09 -05:00
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
update developer reference text
2023-01-10 21:53:09 -05:00
min_quickmin.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
min_quickmin.h
update developer reference text
2023-01-10 21:53:09 -05:00
min_sd.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
min_sd.h
update developer reference text
2023-01-10 21:53:09 -05:00
min.cpp
Add more error checks to Kokkos minimize
2023-10-19 10:11:42 -04:00
min.h
update developer reference text
2023-01-10 21:53:09 -05:00
minimize.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
minimize.h
update developer reference text
2023-01-10 21:53:09 -05:00
modify.cpp
make use of Compute::is_initialized() and Compute::init_flags()
2023-07-20 20:31:48 -04:00
modify.h
Small refactor
2023-05-01 13:08:01 -06:00
molecule.cpp
cosmetic
2024-07-25 17:00:35 -04:00
molecule.h
update developer reference text
2023-01-10 21:53:09 -05:00
mpiio.h
update developer reference text
2023-01-10 21:53:09 -05:00
my_page.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
my_page.h
add cache line size padding to avoid false sharing with OPENMP package
2023-06-02 17:13:39 -04:00
my_pool_chunk.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
my_pool_chunk.h
update developer reference text
2023-01-10 21:53:09 -05:00
nbin_multi.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
nbin_multi.h
update developer reference text
2023-01-10 21:53:09 -05:00
nbin_standard.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
nbin_standard.h
update developer reference text
2023-01-10 21:53:09 -05:00
nbin.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
nbin.h
update developer reference text
2023-01-10 21:53:09 -05:00
neigh_list.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
neigh_list.h
update developer reference text
2023-01-10 21:53:09 -05:00
neigh_request.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
neigh_request.h
update developer reference text
2023-01-10 21:53:09 -05:00
neighbor.cpp
throw error when trying to use neigh_modify exclude with dynamic groups
2024-08-21 10:34:46 -04:00
neighbor.h
add Neighbor::get_xhold() required by fix ipi bugfixes
2024-07-27 00:42:45 -04:00
npair_copy.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_copy.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_bin_atomonly.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_bin_atomonly.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_bin_ghost.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_bin_ghost.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_bin.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_full_bin.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_multi_old.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_multi_old.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_multi.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_multi.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_nsq_ghost.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_nsq_ghost.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_full_nsq.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_full_nsq.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_bin_atomonly_newton.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_half_bin_atomonly_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_bin_newtoff_ghost.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_bin_newtoff_ghost.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_bin_newtoff.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_half_bin_newtoff.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_bin_newton_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_bin_newton_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_bin_newton.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_bin_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_newtoff.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_newtoff.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_newton_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_newton_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_newton.cpp
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2023-01-10 21:53:09 -05:00
npair_half_multi_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_old_newtoff.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_old_newtoff.h
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2023-01-10 21:53:09 -05:00
npair_half_multi_old_newton_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_old_newton_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_multi_old_newton.cpp
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2023-01-10 21:53:09 -05:00
npair_half_multi_old_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_nsq_newtoff_ghost.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_nsq_newtoff_ghost.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_nsq_newtoff.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_half_nsq_newtoff.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_nsq_newton.cpp
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2023-01-10 21:53:09 -05:00
npair_half_nsq_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_respa_bin_newtoff.cpp
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2023-01-10 21:53:09 -05:00
npair_half_respa_bin_newtoff.h
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2023-01-10 21:53:09 -05:00
npair_half_respa_bin_newton_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_respa_bin_newton_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_respa_bin_newton.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_respa_bin_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_respa_nsq_newtoff.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_respa_nsq_newtoff.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_respa_nsq_newton.cpp
fix bugs where an Atom::tag value was stored in an int and not a tagint
2023-07-09 15:41:39 -04:00
npair_half_respa_nsq_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_bin_newtoff.cpp
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2023-01-10 21:53:09 -05:00
npair_half_size_bin_newtoff.h
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2023-01-10 21:53:09 -05:00
npair_half_size_bin_newton_tri.cpp
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2023-01-10 21:53:09 -05:00
npair_half_size_bin_newton_tri.h
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2023-01-10 21:53:09 -05:00
npair_half_size_bin_newton.cpp
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2023-01-10 21:53:09 -05:00
npair_half_size_bin_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_multi_newtoff.cpp
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2023-01-10 21:53:09 -05:00
npair_half_size_multi_newtoff.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_multi_newton_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_multi_newton_tri.h
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2023-01-10 21:53:09 -05:00
npair_half_size_multi_newton.cpp
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2023-01-10 21:53:09 -05:00
npair_half_size_multi_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_multi_old_newtoff.cpp
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2023-01-10 21:53:09 -05:00
npair_half_size_multi_old_newtoff.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_multi_old_newton_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_multi_old_newton_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_multi_old_newton.cpp
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2023-01-10 21:53:09 -05:00
npair_half_size_multi_old_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_nsq_newtoff.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_half_size_nsq_newtoff.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_half_size_nsq_newton.cpp
fix bugs where an Atom::tag value was stored in an int and not a tagint
2023-07-09 15:41:39 -04:00
npair_half_size_nsq_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_halffull_newtoff_trim.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_halffull_newtoff_trim.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_halffull_newtoff.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_halffull_newtoff.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_halffull_newton_trim.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_halffull_newton_trim.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_halffull_newton.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_halffull_newton.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_skip_respa.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_skip_respa.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_skip_size_off2on_oneside.cpp
remove dead code
2023-06-14 03:48:59 -04:00
npair_skip_size_off2on_oneside.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_skip_size_off2on.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_skip_size_off2on.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_skip_size.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
npair_skip_size.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_skip.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
npair_skip.h
update developer reference text
2023-01-10 21:53:09 -05:00
npair_trim.cpp
Fix issues with trim lists
2023-10-16 13:57:28 -04:00
npair_trim.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair.cpp
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
npair.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_bin_2d.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_bin_2d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_bin_3d.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_bin_3d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_ghost_bin_2d.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_ghost_bin_2d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_ghost_bin_3d.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_ghost_bin_3d.h
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2023-01-10 21:53:09 -05:00
nstencil_full_multi_2d.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_multi_2d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_multi_3d.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
nstencil_full_multi_3d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_full_multi_old_2d.cpp
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2023-01-10 21:53:09 -05:00
nstencil_full_multi_old_2d.h
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2023-01-10 21:53:09 -05:00
nstencil_full_multi_old_3d.cpp
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2023-01-10 21:53:09 -05:00
nstencil_full_multi_old_3d.h
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2023-01-10 21:53:09 -05:00
nstencil_half_bin_2d_tri.cpp
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2023-01-10 21:53:09 -05:00
nstencil_half_bin_2d_tri.h
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2023-01-10 21:53:09 -05:00
nstencil_half_bin_2d.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_bin_2d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_bin_3d_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_bin_3d_tri.h
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2023-01-10 21:53:09 -05:00
nstencil_half_bin_3d.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_bin_3d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_multi_2d_tri.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
nstencil_half_multi_2d_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_multi_2d.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
nstencil_half_multi_2d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_multi_3d_tri.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
nstencil_half_multi_3d_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_multi_3d.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
nstencil_half_multi_3d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_multi_old_2d_tri.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_multi_old_2d_tri.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil_half_multi_old_2d.cpp
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2023-01-10 21:53:09 -05:00
nstencil_half_multi_old_2d.h
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2023-01-10 21:53:09 -05:00
nstencil_half_multi_old_3d_tri.cpp
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2023-01-10 21:53:09 -05:00
nstencil_half_multi_old_3d_tri.h
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2023-01-10 21:53:09 -05:00
nstencil_half_multi_old_3d.cpp
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2023-01-10 21:53:09 -05:00
nstencil_half_multi_old_3d.h
update developer reference text
2023-01-10 21:53:09 -05:00
nstencil.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
nstencil.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_angle_all.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_angle_all.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_angle_partial.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_angle_partial.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_angle_template.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_angle_template.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_bond_all.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_bond_all.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_bond_partial.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_bond_partial.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_bond_template.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_bond_template.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_dihedral_all.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_dihedral_all.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_dihedral_partial.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_dihedral_partial.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_dihedral_template.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_dihedral_template.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_improper_all.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_improper_all.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_improper_partial.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_improper_partial.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo_improper_template.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo_improper_template.h
update developer reference text
2023-01-10 21:53:09 -05:00
ntopo.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo.h
update developer reference text
2023-01-10 21:53:09 -05:00
omp_compat.h
update developer reference text
2023-01-10 21:53:09 -05:00
output.cpp
fix issues spotted by valgrind
2024-08-20 09:31:03 -04:00
output.h
update developer reference text
2023-01-10 21:53:09 -05:00
pack.h
update developer reference text
2023-01-10 21:53:09 -05:00
Package.sh
…
pair_born.cpp
Implement born_matrix in pair_born.cpp
2023-02-18 11:18:27 +02:00
pair_born.h
Include method declaration in pair_born.h
2023-02-18 11:16:55 +02:00
pair_buck_coul_cut.cpp
Implement born_matrix in pair_buck_coul_cut.cpp
2023-03-01 12:38:23 +02:00
pair_buck_coul_cut.h
Include method declaration in pair_buck_coul_cut.h
2023-03-01 12:36:35 +02:00
pair_buck.cpp
Implement born_matrix in pair_buck.cpp
2023-02-18 10:24:08 +02:00
pair_buck.h
Include method declaration in pair_buck.h
2023-02-18 10:21:23 +02:00
pair_coul_cut.cpp
Implement born_matrix in pair_coul_cut.cpp
2023-03-01 18:32:11 +02:00
pair_coul_cut.h
Include method declaration in pair_coul_cut.h
2023-03-01 18:29:56 +02:00
pair_coul_debye.cpp
Implement born_matrix in pair_coul_debye.cpp
2023-03-01 18:33:37 +02:00
pair_coul_debye.h
Include method declaration in pair_coul_debye.h
2023-03-01 18:30:51 +02:00
pair_coul_dsf.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
pair_coul_dsf.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_coul_wolf.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
pair_coul_wolf.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_deprecated.cpp
remove Fortran library and the styles based on it from MESONT package
2023-01-20 18:29:54 -05:00
pair_deprecated.h
remove Fortran library and the styles based on it from MESONT package
2023-01-20 18:29:54 -05:00
pair_hybrid_overlay.cpp
improve pair_coeff error message for pair styles derived from PairHybrid
2023-05-09 02:40:55 -04:00
pair_hybrid_overlay.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_hybrid_scaled.cpp
fix issues spotted by valgrind
2024-08-20 09:31:03 -04:00
pair_hybrid_scaled.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_hybrid.cpp
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
pair_hybrid.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_lj_cut_coul_cut.cpp
silence compiler warnings
2023-03-14 10:17:20 -04:00
pair_lj_cut_coul_cut.h
Include method declaration in pair_lj_cut_coul_cut.h
2023-03-09 10:03:57 +02:00
pair_lj_cut.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
pair_lj_cut.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_lj_expand.cpp
enable and apply clang-format
2023-04-07 18:19:06 -04:00
pair_lj_expand.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_morse.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
pair_morse.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_soft.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
pair_soft.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_table.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
pair_table.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_yukawa.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
pair_yukawa.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_zbl_const.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_zbl.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
pair_zbl.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair_zero.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
pair_zero.h
update developer reference text
2023-01-10 21:53:09 -05:00
pair.cpp
Fuse some Kokkos kernels to reduce launch latency for small systems
2023-04-28 14:40:59 -06:00
pair.h
Fuse some Kokkos kernels to reduce launch latency for small systems
2023-04-28 14:40:59 -06:00
platform.cpp
register build number for Windows 11 24H2
2024-05-30 19:41:42 -04:00
platform.h
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
pointers.h
starting grammar, punctuation, and spelling review for developer info sections
2023-02-04 22:00:35 -05:00
potential_file_reader.cpp
Backport cmap fixes for compatibility with charmm-gui from develop branch
2023-12-16 23:33:24 -05:00
potential_file_reader.h
update developer reference text
2023-01-10 21:53:09 -05:00
procmap.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
procmap.h
update developer reference text
2023-01-10 21:53:09 -05:00
Purge.list
update Purge.list and avoid redundant checks
2023-12-03 23:27:53 -05:00
random_mars.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
random_mars.h
update developer reference text
2023-01-10 21:53:09 -05:00
random_park.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
random_park.h
update developer reference text
2023-01-10 21:53:09 -05:00
rcb.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
rcb.h
update developer reference text
2023-01-10 21:53:09 -05:00
read_data.cpp
fix issues with reading and writing data files for systems without atom IDs
2024-01-31 20:32:41 -05:00
read_data.h
update developer reference text
2023-01-10 21:53:09 -05:00
read_dump.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
read_dump.h
update developer reference text
2023-01-10 21:53:09 -05:00
read_restart.cpp
silence compiler warning
2023-08-31 15:25:03 -04:00
read_restart.h
update developer reference text
2023-01-10 21:53:09 -05:00
reader_native.cpp
make compatible with old and new style headers and make more specific
2024-07-25 17:05:52 -04:00
reader_native.h
update developer reference text
2023-01-10 21:53:09 -05:00
reader_xyz.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
reader_xyz.h
update developer reference text
2023-01-10 21:53:09 -05:00
reader.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
reader.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_block.cpp
avoid static code analysis warnings
2023-04-08 16:38:39 -04:00
region_block.h
methods & variables definitions for equal-style blocks
2023-03-30 15:08:02 +03:00
region_cone.cpp
fix logic bug
2023-10-20 07:01:48 -04:00
region_cone.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_cylinder.cpp
improve error messages
2023-04-03 21:49:43 -04:00
region_cylinder.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_deprecated.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
region_deprecated.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_ellipsoid.cpp
Fixes #3925 in region_ellipsoid.cpp
2023-10-04 10:56:13 -04:00
region_ellipsoid.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_intersect.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region_intersect.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_plane.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
region_plane.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_prism.cpp
enable and apply clang-format
2023-04-03 21:41:09 -04:00
region_prism.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_sphere.cpp
improve error messages
2023-04-03 21:49:43 -04:00
region_sphere.h
update developer reference text
2023-01-10 21:53:09 -05:00
region_union.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region_union.h
update developer reference text
2023-01-10 21:53:09 -05:00
region.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region.h
update developer reference text
2023-01-10 21:53:09 -05:00
replicate.cpp
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
replicate.h
update developer reference text
2023-01-10 21:53:09 -05:00
rerun.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
rerun.h
update developer reference text
2023-01-10 21:53:09 -05:00
reset_atoms_id.cpp
modernize access to list of fixes
2023-07-16 15:20:36 -04:00
reset_atoms_id.h
rename reset metacommands to use reset_atoms
2022-11-21 17:20:29 -05:00
reset_atoms_image.cpp
move creation of internal computes and variables before lmp->init() so they are initialized
2023-07-21 11:25:44 -04:00
reset_atoms_image.h
rename reset metacommands to use reset_atoms
2022-11-21 17:20:29 -05:00
reset_atoms_mol.cpp
enforce initialization of data
2022-12-15 16:27:00 -05:00
reset_atoms_mol.h
rename reset metacommands to use reset_atoms
2022-11-21 17:20:29 -05:00
respa.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
respa.h
update developer reference text
2023-01-10 21:53:09 -05:00
run.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
run.h
update developer reference text
2023-01-10 21:53:09 -05:00
set.cpp
Fixing temperature set command and adding check for neighbor size in pair granular
2023-04-06 13:16:46 -06:00
set.h
update developer reference text
2023-01-10 21:53:09 -05:00
special.cpp
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
special.h
update developer reference text
2023-01-10 21:53:09 -05:00
suffix.h
update developer reference text
2023-01-10 21:53:09 -05:00
table_file_reader.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
table_file_reader.h
update developer reference text
2023-01-10 21:53:09 -05:00
tabular_function.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
tabular_function.h
update developer reference text
2023-01-10 21:53:09 -05:00
text_file_reader.cpp
Backport cmap fixes for compatibility with charmm-gui from develop branch
2023-12-16 23:33:24 -05:00
text_file_reader.h
update developer reference text
2023-01-10 21:53:09 -05:00
thermo.cpp
grammar
2023-08-02 07:01:30 -04:00
thermo.h
add API to library interface to access last thermo data
2023-06-07 16:21:01 -04:00
timer.cpp
ensure that the "timeremain" thermo keyword never reports a negative remaining time
2024-02-02 12:06:25 -05:00
timer.h
Fuse some Kokkos kernels to reduce launch latency for small systems
2023-04-28 14:40:59 -06:00
tokenizer.cpp
backport ValueTokenizer improvements from upstream
2024-07-30 16:43:46 -04:00
tokenizer.h
update developer reference text
2023-01-10 21:53:09 -05:00
universe.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
universe.h
update developer reference text
2023-01-10 21:53:09 -05:00
update.cpp
enforce initialization
2024-08-01 22:12:40 -04:00
update.h
update developer reference text
2023-01-10 21:53:09 -05:00
utils.cpp
make short read detection bugfix work in parallel
2023-06-26 15:20:29 -04:00
utils.h
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
variable.cpp
must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
2024-06-03 07:50:16 -04:00
variable.h
must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
2024-06-03 07:50:16 -04:00
velocity.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
velocity.h
update developer reference text
2023-01-10 21:53:09 -05:00
verlet.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
verlet.h
update developer reference text
2023-01-10 21:53:09 -05:00
version.h
flag as update 4
2024-08-01 10:52:46 -04:00
write_coeff.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
write_coeff.h
update developer reference text
2023-01-10 21:53:09 -05:00
write_data.cpp
fix issues with reading and writing data files for systems without atom IDs
2024-01-31 20:32:41 -05:00
write_data.h
update developer reference text
2023-01-10 21:53:09 -05:00
write_dump.cpp
add missing header
2024-08-09 21:16:34 -04:00
write_dump.h
update developer reference text
2023-01-10 21:53:09 -05:00
write_restart.cpp
update developer reference text
2023-01-10 21:53:09 -05:00
write_restart.h
update developer reference text
2023-01-10 21:53:09 -05:00