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498ca44310249ed147c4d0e0867b9a9eb76c1933
lammps/src
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Stan Moore 498ca44310 Add missing path to Kokkos Perlmutter Makefile
2023-08-02 18:43:54 +00:00
..
ADIOS
Fix the adios2::ADIOS constructor calls that were deprecated in adios 2.8 and removed in 2.9. The fix is backward compatible with older adios2 versions as well.
2023-02-22 07:28:00 -05:00
AMOEBA
Merge pull request #3684 from jrgissing/encode_improper_symmetries
2023-03-16 12:33:15 -04:00
ASPHERE
add missing override
2023-03-30 05:28:23 -04:00
ATC
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
AWPMD
use virtual inheritance consistently for all atom styles
2022-12-12 20:37:30 -05:00
BOCS
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
BODY
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
BPM
update loop over adapt fixes logic
2023-07-18 11:10:41 -04:00
BROWNIAN
next round of IWYU updates
2022-12-12 01:07:46 -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
use powint() instead of pow() for faster and more accurate results
2023-03-25 10:12:05 -04:00
COLVARS
Update Colvars library to version 2023-05-01
2023-05-17 13:29:00 -04:00
COMPRESS
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
CORESHELL
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
DEPEND
…
DIELECTRIC
remove dead code, trim namespace imports
2023-07-10 22:42:49 -04:00
DIFFRACTION
improve error message
2023-05-19 00:40:54 -04:00
DIPOLE
avoid division by zero in angle style dipole
2023-07-04 08:13:06 -04:00
DPD-BASIC
update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force
2022-12-25 19:23:22 -05:00
DPD-MESO
add deprecation warning for cuboid and sphere keywords
2023-04-24 16:04:05 -04:00
DPD-REACT
address issues flagged by coverity scan
2023-06-17 00:35:05 -04:00
DPD-SMOOTH
update developer reference text
2022-10-24 11:08:26 -04:00
DRUDE
correct check for incompatible rigid fixes
2023-03-23 15:34:54 -04:00
EFF
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
ELECTRODE
more accurate pattern matching
2023-07-29 13:49:21 -04:00
EXTRA-COMPUTE
enable and apply clang-format
2023-06-26 10:59:03 -04:00
EXTRA-DUMP
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
EXTRA-FIX
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
EXTRA-MOLECULE
Merge pull request #3684 from jrgissing/encode_improper_symmetries
2023-03-16 12:33:15 -04:00
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
move diamflag from fix adapt and adapt/fep to base class for cleaner code
2023-07-17 22:17:05 -04:00
fmt
suppress bogus warnings with gcc 13.0 and later
2023-05-01 21:10:18 -04:00
GPU
Attempted to resolve issues with switching from acctyp4 to acctyp3 in tep, fieldp since the changes in PR #3675, noting some changes with Intel OCL PR #3663
2023-07-08 00:50:19 -05:00
GRANULAR
update for upstream changes
2023-07-09 21:21:39 -04:00
H5MD
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
INTEL
consolidate use of cstdint and cinttypes, with the latter being a superset of the former
2023-07-24 16:29:54 -04:00
INTERLAYER
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -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
Fix compile bug in Kokkos MEAM styles
2023-07-20 13:31:34 -06:00
KSPACE
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
LATBOLTZ
replace variable length array
2022-11-01 03:37:02 -04:00
LEPTON
add pair style lepton/sphere
2023-03-28 21:03:20 -04:00
MACHDYN
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
MAKE
Add missing path to Kokkos Perlmutter Makefile
2023-08-02 18:43:54 +00:00
MANIFOLD
update developer reference text
2022-10-24 11:08:26 -04:00
MANYBODY
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
MC
Merge branch 'develop' into collected_small_changes
2023-06-14 18:24:18 -04:00
MDI
whitespace
2023-04-19 13:27:29 -04:00
MEAM
enable and (mostly) apply clang-format
2023-01-26 22:02:12 -05:00
MESONT
simplified logic from clang-tidy
2023-03-26 21:33:37 -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
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
ML-HDNNP
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
ML-IAP
Add input padded rij from LAMMPS Cython side
2023-05-25 01:35:08 -06:00
ML-PACE
Small cleanup
2023-01-03 10:09:47 -07:00
ML-POD
update podstruct initializer lists with SNAP default parameters
2023-01-18 22:56:43 -05:00
ML-QUIP
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
ML-RANN
update developer reference text
2022-10-24 11:08:26 -04:00
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
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
MOLFILE
getting out of the insurance business :-)
2023-01-23 16:45:41 -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
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
NETCDF
consolidate LAMMPS data type constants and enums and use the same names
2023-06-10 19:23:11 -04:00
OPENMP
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -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
next round of IWYU updates
2022-12-12 01:07:46 -05:00
PLUMED
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
POEMS
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
PTM
swap constexpr back to const
2023-01-19 18:16:14 -05:00
PYTHON
added kokkos functinos to the list of functions registered for ML-IAP
2023-02-23 15:53:43 +01:00
QEQ
avoid segfault on deleting callback when there is an error in the constructor or a derived class
2023-06-17 14:39:32 -04:00
QMMM
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
QTB
use utils::numeric() instead of atof(), improve error messages
2022-12-09 16:29:32 -05:00
REACTION
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
REAXFF
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
REPLICA
update comment
2023-07-17 09:52:44 -04:00
RIGID
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
SCAFACOS
update developer reference text
2022-10-24 11:08:26 -04:00
SHOCK
remove unused namespace import
2023-02-22 19:06:07 -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
Merge pull request #3555 from stanmoore1/kk_atom_vec
2022-12-14 13:43:07 -05:00
SPIN
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
SRD
remove unused namespace import
2023-02-22 19:06:07 -05:00
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
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
angle_deprecated.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
angle_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_hybrid.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
angle_hybrid.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle_write.cpp
require a minimum of 2 values for writing tables
2023-01-05 23:28:20 -05:00
angle_write.h
implement angle_write command
2022-12-24 22:52:16 -05:00
angle_zero.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
angle_zero.h
update developer reference text
2022-10-24 11:08:26 -04:00
angle.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
angle.h
update developer reference text
2022-10-24 11:08:26 -04:00
arg_info.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
arg_info.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
atom_vec_atomic.h
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_body.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
atom_vec_body.h
update developer reference text
2022-10-24 11:08:26 -04:00
atom_vec_charge.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
atom_vec_charge.h
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_ellipsoid.cpp
simplify
2023-03-26 17:26:03 -04:00
atom_vec_ellipsoid.h
update developer reference text
2022-10-24 11:08:26 -04:00
atom_vec_hybrid.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
atom_vec_hybrid.h
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
atom_vec_line.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
atom_vec_line.h
update developer reference text
2022-10-24 11:08:26 -04:00
atom_vec_sphere.cpp
update loop over adapt fixes logic
2023-07-18 11:10:41 -04:00
atom_vec_sphere.h
Remove more redundant variables
2022-12-13 10:56:56 -07:00
atom_vec_tri.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
atom_vec_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
atom_vec.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
atom_vec.h
Refactor Kokkos AtomVec
2022-12-12 17:34:18 -07:00
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
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
balance.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
body.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
body.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_deprecated.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_hybrid.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
bond_hybrid.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond_zero.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
bond_zero.h
update developer reference text
2022-10-24 11:08:26 -04:00
bond.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
bond.h
update developer reference text
2022-10-24 11:08:26 -04:00
change_box.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
change_box.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
Merge branch 'develop' into fix-kokkos-4
2022-12-21 12:31:50 -05:00
comm.h
remove unused communication API
2023-05-07 21:36:29 -04:00
command.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_aggregate_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_aggregate_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_angle_local.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_angle_local.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_angle.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_angle.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
revert non-bond-react changes
2022-11-09 17:40:57 -05:00
compute_bond_local.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_bond.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_bond.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_centroid_stress_atom.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
compute_centroid_stress_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_chunk_atom.cpp
fix ids once bug in compute chunk/atom
2023-03-22 10:18:50 -06:00
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
2022-10-24 11:08:26 -04:00
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
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_cluster_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_com.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_dihedral_local.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_dihedral.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_dihedral.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_dipole.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_erotate_sphere.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_erotate_sphere.h
Port compute_erotate_sphere to Kokkos
2023-03-17 11:49:42 -06:00
compute_fragment_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_fragment_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_global_atom.cpp
add missing initialization
2022-11-02 06:24:26 -04:00
compute_global_atom.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
compute_group_group.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_group_group.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_improper_local.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_improper_local.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_improper.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_improper.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_ke.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_ke.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_pe_atom.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_pe_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_pe.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_pe.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_pressure.cpp
improve error message
2023-05-02 12:08:55 -04:00
compute_pressure.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_property_atom.cpp
fix error message
2023-07-10 18:48:13 -04:00
compute_property_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_rdf.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_rdf.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
include-what-you-use updates
2022-12-11 22:46:54 -05:00
compute_reduce_region.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
compute_slice.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
compute_stress_atom.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
compute_stress_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
compute_temp_com.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_deform.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_deform.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_partial.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_partial.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_profile.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_profile.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_ramp.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_ramp.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_region.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_region.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_sphere.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_temp_sphere.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
add init_flags() and is_initialized() methods
2023-07-20 20:31:16 -04:00
compute.h
add init_flags() and is_initialized() methods
2023-07-20 20:31:16 -04:00
create_atoms.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
create_atoms.h
update developer reference text
2022-10-24 11:08:26 -04:00
create_bonds.cpp
only fail on too small periodic domain in z direction if 3d system.
2023-06-29 22:07:04 -04:00
create_bonds.h
update developer reference text
2022-10-24 11:08:26 -04:00
create_box.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
create_box.h
update developer reference text
2022-10-24 11:08:26 -04:00
delete_atoms.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
delete_atoms.h
update developer reference text
2022-10-24 11:08:26 -04:00
delete_bonds.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
delete_bonds.h
update developer reference text
2022-10-24 11:08:26 -04:00
Depend.sh
Fix compile
2023-02-22 13:47:31 -07:00
deprecated.cpp
Merge branch 'collected-small-changes' into reset-command
2022-11-23 13:38:40 -05:00
deprecated.h
Merge branch 'collected-small-changes' into reset-command
2022-11-23 13:38:40 -05:00
dihedral_deprecated.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_hybrid.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
dihedral_hybrid.h
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral_write.cpp
require a minimum of 2 values for writing tables
2023-01-05 23:28:20 -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
2022-10-24 11:08:26 -04:00
dihedral.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
dihedral.h
update developer reference text
2022-10-24 11:08:26 -04:00
displace_atoms.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
displace_atoms.h
update developer reference text
2022-10-24 11:08:26 -04:00
domain.cpp
Merge branch 'develop' into pimd_langevin
2023-05-17 17:30:49 -04:00
domain.h
Merge branch 'develop' into pimd_langevin
2023-05-17 17:30:49 -04:00
dump_atom.cpp
restore clang-format comments
2023-06-23 08:22:31 -04:00
dump_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
dump_cfg.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
dump_cfg.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
dump_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
make error messages consistent and improve their grammar
2023-07-21 11:24:57 -04:00
dump_image.h
whitespace fixes
2022-12-01 10:12:14 -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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
dump.cpp
restore clang-format comments
2023-06-23 08:22:31 -04:00
dump.h
Print warning about unsorted custom dumps without atom IDs. Explain in manual.
2023-01-05 22:44:32 -05:00
error.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
error.h
update developer reference text
2022-10-24 11:08:26 -04:00
exceptions.h
update developer reference text
2022-10-24 11:08:26 -04:00
Fetch.sh
…
file_writer.h
update developer reference text
2022-10-24 11:08:26 -04:00
finish.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
finish.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_adapt.cpp
move diamflag from fix adapt and adapt/fep to base class for cleaner code
2023-07-17 22:17:05 -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
update developer reference text
2022-10-24 11:08:26 -04:00
fix_ave_atom.cpp
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_atom.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_chunk.cpp
fix cut-n-paste bug
2022-10-28 10:11:50 -04:00
fix_ave_chunk.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_correlate.cpp
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_correlate.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_grid.cpp
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
fix_ave_grid.h
small bookkeeping changes
2022-11-30 09:51:13 -07:00
fix_ave_histo_weight.cpp
add per-atom data bugfix from Stan for fix ave/histo and fix ave/histo/weight
2023-07-07 18:29:28 -04:00
fix_ave_histo_weight.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_ave_histo.cpp
add per-atom data bugfix from Stan for fix ave/histo and fix ave/histo/weight
2023-07-07 18:29:28 -04:00
fix_ave_histo.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_time.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
fix_ave_time.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_aveforce.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_aveforce.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_balance.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
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
Merge pull request #3558 from jtclemm/BPM
2022-12-14 18:24:47 -05:00
fix_bond_history.h
more iwyu updates
2022-12-11 23:40:31 -05:00
fix_box_relax.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_box_relax.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_deform.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_deform.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_deposit.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_deposit.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_deprecated.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_dt_reset.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_dt_reset.h
Base for KOKKOS dt/reset
2022-11-10 20:23:55 +01:00
fix_dummy.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_dummy.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
update developer reference text
2022-10-24 11:08:26 -04:00
fix_enforce2d.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_evaporate.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_evaporate.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
fix_gravity.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_gravity.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_group.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
fix_group.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_halt.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_halt.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_heat.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_heat.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_indent.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_indent.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
fix_minimize.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_minimize.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_momentum.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_momentum.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_move.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_move.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
fix_nh_sphere.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nh.cpp
improve error message handling for code shared between fix nvt/nph/npt
2023-04-24 17:32:47 -04:00
fix_nh.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nph_sphere.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nph_sphere.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nph.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nph.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_npt_sphere.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_npt_sphere.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_npt.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_npt.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_limit.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_limit.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_noforce.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
fix_nve_noforce.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_sphere.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_sphere.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve.cpp
more iwyu updates
2022-12-11 23:40:31 -05:00
fix_nve.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt_sllod.cpp
modernize fix deform checks with fix nvt/sllod
2023-01-01 12:54:57 -05:00
fix_nvt_sllod.h
Added psllod keyword to toggle between SLLOD and p-SLLOD
2022-12-31 16:47:13 -07:00
fix_nvt_sphere.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt_sphere.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
fix_print.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_print.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_property_atom.cpp
move fix property/atom property type enumerator to class definition in header
2023-03-22 15:02:14 -04:00
fix_property_atom.h
cosmetic. remove commented out debug code.
2023-03-22 15:03:52 -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
2022-10-24 11:08:26 -04:00
fix_recenter.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_recenter.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_respa.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_respa.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_restrain.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_restrain.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_setforce.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_setforce.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_spring_chunk.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_spring_chunk.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_spring_self.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_spring_self.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_spring.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_spring.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
fix_store_global.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
fix_store_global.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_store_local.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
fix_store_local.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_store_state.cpp
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_store_state.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_temp_berendsen.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_temp_berendsen.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_temp_rescale.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_temp_rescale.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_thermal_conductivity.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_thermal_conductivity.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_update_special_bonds.cpp
Fixing merge conflicts
2023-03-20 14:19:58 -06:00
fix_update_special_bonds.h
Merge pull request #3558 from jtclemm/BPM
2022-12-14 18:24:47 -05:00
fix_vector.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
fix_vector.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
fix_wall_harmonic.cpp
remove unused namespace import
2023-02-22 19:06:07 -05:00
fix_wall_harmonic.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
fix_wall_morse.cpp
fix bug in fix wall/morse that was computing the force incorrectly
2023-02-23 15:22:38 -05:00
fix_wall_morse.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_wall_reflect.cpp
modernize access to list of fixes
2023-07-16 15:20:36 -04:00
fix_wall_reflect.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
move diamflag from fix adapt and adapt/fep to base class for cleaner code
2023-07-17 22:17:05 -04:00
fix.h
move diamflag from fix adapt and adapt/fep to base class for cleaner code
2023-07-17 22:17:05 -04:00
fmtlib_format.cpp
…
fmtlib_os.cpp
…
force.cpp
expand pair_only_flag processing to also apply to other suffix handlers
2022-10-31 21:47:40 -04:00
force.h
update developer reference text
2022-10-24 11:08:26 -04:00
grid2d.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
grid2d.h
apply clang-format
2023-06-25 05:47:21 -04:00
grid3d.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
grid3d.h
apply clang-format
2023-06-25 05:47:21 -04:00
group.cpp
remove '.'
2023-01-20 10:37:09 -05:00
group.h
update developer reference text
2022-10-24 11:08:26 -04:00
hashlittle.cpp
…
hashlittle.h
…
image.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
image.h
tweak dump image settings for better viz of grid cells
2022-12-14 15:41:01 -07:00
imbalance_group.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance_group.h
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance_neigh.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
imbalance_neigh.h
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance_store.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance_store.h
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance_time.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance_time.h
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance_var.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance_var.h
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
imbalance.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_deprecated.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
improper_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
improper_hybrid.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
improper_hybrid.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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 to non-glibc Linux
2023-01-22 18:25:32 -05:00
info.h
update developer reference text
2022-10-24 11:08:26 -04:00
input.cpp
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
input.h
Merge branch 'collected-small-changes' into reset-command
2022-11-23 13:38:40 -05:00
Install.sh
…
integrate.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
integrate.h
update developer reference text
2022-10-24 11:08:26 -04:00
irregular.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
irregular.h
update developer reference text
2022-10-24 11:08:26 -04:00
kspace_deprecated.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
kspace_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
kspace.cpp
merged in current master
2022-11-04 08:22:18 -06:00
kspace.h
Merge branch 'upstream' into dielectric-updates
2022-12-25 15:13:46 -06:00
label_map.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
label_map.h
update developer reference text
2022-10-24 11:08:26 -04:00
lammps.cpp
silence compiler warning
2023-06-29 07:32:52 -04:00
lammps.h
store LAMMPS version of restart, if initialized from restart file
2022-11-10 02:24:50 -05:00
lammpsplugin.h
update developer reference text
2022-10-24 11:08:26 -04:00
lattice.cpp
remove workaround that is no longer needed
2022-12-09 16:23:10 -05:00
lattice.h
update developer reference text
2022-10-24 11:08:26 -04:00
library.cpp
add global error message buffer for exceptions creating a LAMMPS instance
2023-07-25 13:08:26 -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
2022-10-24 11:08:26 -04:00
lmppython.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
lmppython.h
update developer reference text
2022-10-24 11:08:26 -04:00
lmprestart.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
Merge branch 'develop' into new-pair_style-ylz
2022-10-24 18:27:24 -04:00
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
2022-10-24 11:08:26 -04:00
math_extra.cpp
merged in current master
2022-11-04 08:22:18 -06:00
math_extra.h
merged in current master
2022-11-04 08:22:18 -06:00
math_special.cpp
…
math_special.h
Use MathSpecialKokkos
2022-10-24 11:04:58 -06:00
memory.cpp
avoid 32-bit integer overflow when allocating memory for neighbor list copy
2023-04-20 14:42:48 -04:00
memory.h
merged in current master
2022-11-04 08:22:18 -06:00
min_cg.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
min_cg.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
fully integrate ABC-FIRE and make it a min_modify option
2023-01-10 16:20:00 -05:00
min_hftn.cpp
avoid sprintf
2023-01-07 07:45:11 -05:00
min_hftn.h
update developer reference text
2022-10-24 11:08:26 -04:00
min_linesearch.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
min_linesearch.h
update developer reference text
2022-10-24 11:08:26 -04:00
min_quickmin.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
min_quickmin.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
min.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
min.h
fully integrate ABC-FIRE and make it a min_modify option
2023-01-10 16:20:00 -05:00
minimize.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
minimize.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
update developer reference text
2022-10-24 11:08:26 -04:00
molecule.h
update developer reference text
2022-10-24 11:08:26 -04:00
mpiio.h
update developer reference text
2022-10-24 11:08:26 -04:00
my_page.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
nbin_multi.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
nbin_multi.h
update developer reference text
2022-10-24 11:08:26 -04:00
nbin_standard.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
nbin_standard.h
update developer reference text
2022-10-24 11:08:26 -04:00
nbin.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
nbin.h
update developer reference text
2022-10-24 11:08:26 -04:00
neigh_list.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
neigh_list.h
update developer reference text
2022-10-24 11:08:26 -04:00
neigh_request.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
neigh_request.h
update developer reference text
2022-10-24 11:08:26 -04:00
neighbor.cpp
add check to disallow custom neighbor list cutoffs larger than the communication cutoff.
2023-06-29 21:20:07 -04:00
neighbor.h
remove ifdefs
2023-03-08 18:40:29 -05:00
npair_copy.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_copy.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_bin_atomonly.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_bin_atomonly.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_bin_ghost.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_bin_ghost.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_full_multi_old.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_multi_old.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_multi.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_multi.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_nsq_ghost.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_full_nsq_ghost.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_half_bin_newtoff_ghost.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_bin_newtoff_ghost.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_half_bin_newton_tri.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_bin_newton_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_bin_newton.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_bin_newton.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_newtoff.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_newtoff.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_newton_tri.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_newton_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_newton.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_newton.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_old_newtoff.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_old_newtoff.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_old_newton_tri.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_old_newton_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_old_newton.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_multi_old_newton.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_nsq_newtoff_ghost.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_nsq_newtoff_ghost.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_half_nsq_newton.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_nsq_newton.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newtoff.cpp
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2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newtoff.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newton_tri.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newton_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newton.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newton.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_respa_nsq_newtoff.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_respa_nsq_newtoff.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_half_size_bin_newtoff.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_size_bin_newtoff.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_size_bin_newton_tri.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_bin_newton_tri.h
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2022-10-24 11:08:26 -04:00
npair_half_size_bin_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_bin_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_newtoff.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_size_multi_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_newton_tri.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_newton_tri.h
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newtoff.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newtoff.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newton_tri.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newton_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newton.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newton.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_halffull_newtoff.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_skip_respa.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_skip_respa.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_skip_size.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_skip_size.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
npair_trim.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair_trim.h
update developer reference text
2022-10-24 11:08:26 -04:00
npair.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
npair.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_full_bin_2d.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_full_bin_2d.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_full_bin_3d.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_full_bin_3d.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_full_ghost_bin_2d.cpp
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2022-10-24 11:08:26 -04:00
nstencil_full_ghost_bin_2d.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_full_ghost_bin_3d.cpp
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2022-10-24 11:08:26 -04:00
nstencil_full_ghost_bin_3d.h
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2022-10-24 11:08:26 -04:00
nstencil_full_multi_2d.cpp
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2022-10-24 11:08:26 -04:00
nstencil_full_multi_2d.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
nstencil_full_multi_old_2d.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_full_multi_old_2d.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_full_multi_old_3d.cpp
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2022-10-24 11:08:26 -04:00
nstencil_full_multi_old_3d.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_bin_2d_tri.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_bin_2d_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_bin_2d.cpp
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2022-10-24 11:08:26 -04:00
nstencil_half_bin_2d.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_bin_3d_tri.cpp
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2022-10-24 11:08:26 -04:00
nstencil_half_bin_3d_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_bin_3d.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_bin_3d.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
nstencil_half_multi_old_2d_tri.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_multi_old_2d_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_multi_old_2d.cpp
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2022-10-24 11:08:26 -04:00
nstencil_half_multi_old_2d.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_multi_old_3d_tri.cpp
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2022-10-24 11:08:26 -04:00
nstencil_half_multi_old_3d_tri.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil_half_multi_old_3d.cpp
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2022-10-24 11:08:26 -04:00
nstencil_half_multi_old_3d.h
update developer reference text
2022-10-24 11:08:26 -04:00
nstencil.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
nstencil.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
ntopo.cpp
enable and apply clang-format
2023-01-13 12:31:47 -05:00
ntopo.h
update developer reference text
2022-10-24 11:08:26 -04:00
omp_compat.h
update developer reference text
2022-10-24 11:08:26 -04:00
output.cpp
reorder thermo and dump output so dump styles include correct thermo data
2023-05-28 11:49:02 -04:00
output.h
update developer reference text
2022-10-24 11:08:26 -04:00
pack.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
pair_coul_dsf.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_wolf.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_wolf.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
pair_hybrid_scaled.cpp
improve pair_coeff error message for pair styles derived from PairHybrid
2023-05-09 02:40:55 -04:00
pair_hybrid_scaled.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_hybrid.cpp
use correct type for memset byte and avoid potential memory leaks
2023-01-27 20:42:37 -05:00
pair_hybrid.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
pair_lj_cut.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
pair_morse.cpp
fix typo
2022-12-25 00:42:20 -05:00
pair_morse.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_soft.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_soft.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_table.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
pair_table.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_yukawa.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_yukawa.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_zbl_const.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_zbl.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
pair_zbl.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_zero.cpp
more iwyu updates
2022-12-11 23:40:31 -05:00
pair_zero.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
more iwyu updates
2022-12-11 23:40:31 -05:00
platform.h
update embedded docs
2023-01-15 10:57:00 -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
update developer reference text
2022-10-24 11:08:26 -04:00
potential_file_reader.h
update developer reference text
2022-10-24 11:08:26 -04:00
procmap.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
procmap.h
update developer reference text
2022-10-24 11:08:26 -04:00
Purge.list
update Purge.list and .gitignores
2023-03-29 17:33:58 -04:00
random_mars.cpp
some more dead code removed that was detected by clang 15
2022-12-12 09:45:55 -05:00
random_mars.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
rcb.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
rcb.h
update developer reference text
2022-10-24 11:08:26 -04:00
read_data.cpp
correct and reformat error messages for short reads
2023-06-22 11:49:56 -04:00
read_data.h
avoid sprintf() through C++ features and libfmt
2023-01-07 15:47:46 -05:00
read_dump.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
read_dump.h
update developer reference text
2022-10-24 11:08:26 -04:00
read_restart.cpp
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
read_restart.h
update developer reference text
2022-10-24 11:08:26 -04:00
reader_native.cpp
next round of IWYU updates
2022-12-12 01:07:46 -05:00
reader_native.h
update developer reference text
2022-10-24 11:08:26 -04:00
reader_xyz.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
reader_xyz.h
update developer reference text
2022-10-24 11:08:26 -04:00
reader.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
reader.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
enable and apply clang-format
2023-04-03 21:41:09 -04:00
region_cone.h
update developer reference text
2022-10-24 11:08:26 -04:00
region_cylinder.cpp
improve error messages
2023-04-03 21:49:43 -04:00
region_cylinder.h
update developer reference text
2022-10-24 11:08:26 -04:00
region_deprecated.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
region_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
region_ellipsoid.cpp
fix copy-n-paste issue
2023-01-05 22:59:29 -05:00
region_ellipsoid.h
update developer reference text
2022-10-24 11:08:26 -04:00
region_intersect.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region_intersect.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
region_prism.cpp
enable and apply clang-format
2023-04-03 21:41:09 -04:00
region_prism.h
update developer reference text
2022-10-24 11:08:26 -04:00
region_sphere.cpp
improve error messages
2023-04-03 21:49:43 -04:00
region_sphere.h
update developer reference text
2022-10-24 11:08:26 -04:00
region_union.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region_union.h
update developer reference text
2022-10-24 11:08:26 -04:00
region.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region.h
update developer reference text
2022-10-24 11:08:26 -04:00
replicate.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
replicate.h
update developer reference text
2022-10-24 11:08:26 -04:00
rerun.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
rerun.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
run.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
run.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
2022-10-24 11:08:26 -04:00
special.cpp
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
special.h
update developer reference text
2022-10-24 11:08:26 -04:00
suffix.h
update developer reference text
2022-10-24 11:08:26 -04:00
table_file_reader.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
table_file_reader.h
update developer reference text
2022-10-24 11:08:26 -04:00
tabular_function.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
tabular_function.h
update developer reference text
2022-10-24 11:08:26 -04:00
text_file_reader.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
text_file_reader.h
a few more IWYU updates
2022-12-12 09:45:29 -05:00
thermo.cpp
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2023-07-21 17:27:06 -04:00
thermo.h
add API to library interface to access last thermo data
2023-06-07 16:21:01 -04:00
timer.cpp
correct timer time output format for timeouts > 24 hours
2023-05-06 22:40:58 -04:00
timer.h
Fuse some Kokkos kernels to reduce launch latency for small systems
2023-04-28 14:40:59 -06:00
tokenizer.cpp
Clean up
2023-01-17 21:11:07 -07:00
tokenizer.h
update developer reference text
2022-10-24 11:08:26 -04:00
universe.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
universe.h
update developer reference text
2022-10-24 11:08:26 -04:00
update.cpp
remove min style fire/old
2023-01-11 07:33:16 -05:00
update.h
update developer reference text
2022-10-24 11:08:26 -04:00
utils.cpp
make short read detection bugfix work in parallel
2023-06-26 15:20:29 -04:00
utils.h
Merge pull request #3405 from lammps/distributed-grids
2022-12-19 12:06:25 -05:00
variable.cpp
make error messages consistent and improve their grammar
2023-07-21 11:24:57 -04:00
variable.h
simplify parse_vector() method by using Tokenizer class
2023-05-04 21:14:25 -04:00
velocity.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
velocity.h
update developer reference text
2022-10-24 11:08:26 -04:00
verlet.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
verlet.h
update developer reference text
2022-10-24 11:08:26 -04:00
version.h
indicate that LAMMPS was built from a development version
2023-06-16 12:12:12 -04:00
write_coeff.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
write_coeff.h
update developer reference text
2022-10-24 11:08:26 -04:00
write_data.cpp
write out and check for unit settings marker in data files
2023-03-31 08:10:50 -04:00
write_data.h
update developer reference text
2022-10-24 11:08:26 -04:00
write_dump.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
write_dump.h
update developer reference text
2022-10-24 11:08:26 -04:00
write_restart.cpp
Merge pull request #3405 from lammps/distributed-grids
2022-12-19 12:06:25 -05:00
write_restart.h
strip style suffixes when writing restart files if suffixes are enabled
2022-11-24 11:51:58 -05:00