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lammps/src
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Axel Kohlmeyer 02ab9bc67c add deprecation handler for removed/renamed minimizer styles
2023-01-20 19:05:50 -05:00
..
ADIOS
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
AMOEBA
avoid sprintf()
2023-01-07 16:13:27 -05:00
ASPHERE
must use dynamic cast due to virtual inheritance
2022-12-12 20:37:53 -05:00
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
update developer reference text
2022-10-24 11:08:26 -04:00
BODY
update developer reference text
2022-10-24 11:08:26 -04:00
BPM
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
BROWNIAN
next round of IWYU updates
2022-12-12 01:07:46 -05:00
CG-DNA
use virtual inheritance consistently for all atom styles
2022-12-12 20:37:30 -05:00
CG-SPICA
avoid segfault, if repscale array is not allocated
2022-11-30 08:08:32 -05:00
CLASS2
update developer reference text
2022-10-24 11:08:26 -04:00
COLLOID
remove dead code detected by clang 15
2022-12-12 07:07:06 -05:00
COLVARS
fix up a few more details for conventional build
2022-12-27 14:37:56 -05:00
COMPRESS
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
CORESHELL
next round of IWYU updates
2022-12-12 01:07:46 -05:00
DEPEND
…
DIELECTRIC
Fixed typos in compute efield/atom and bug with set charge for atom_style dieletric
2023-01-09 00:26:30 -06:00
DIFFRACTION
remove dead code detected by clang 15
2022-12-12 07:07:06 -05:00
DIPOLE
use virtual inheritance consistently for all atom styles
2022-12-12 20:37:30 -05:00
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
use virtual inheritance consistently for all atom styles
2022-12-12 20:37:30 -05:00
DPD-REACT
Merge pull request #3555 from stanmoore1/kk_atom_vec
2022-12-14 13:43:07 -05:00
DPD-SMOOTH
update developer reference text
2022-10-24 11:08:26 -04:00
DRUDE
update developer reference text
2022-10-24 11:08:26 -04:00
EFF
address compilation failures
2022-12-31 22:10:32 -05:00
ELECTRODE
simplify intel versions of electrode fixes
2023-01-03 12:32:12 +10:00
EXTRA-COMPUTE
plug small memory leak
2023-01-08 04:43:14 -05:00
EXTRA-DUMP
next round of IWYU updates
2022-12-12 01:07:46 -05:00
EXTRA-FIX
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
EXTRA-MOLECULE
more iwyu updates
2022-12-11 23:40:31 -05:00
EXTRA-PAIR
fix bug parsing arguments in nm/cut/coul/* pair styles
2022-11-23 12:23:42 -05:00
FEP
improve error message
2023-01-10 21:07:45 -05:00
fmt
silence unrecognized pragma warnings
2022-10-24 15:42:17 -04:00
GPU
port DPD exclusions corrections to GPU package
2023-01-02 12:04:10 -05:00
GRANULAR
next round of IWYU updates
2022-12-12 01:07:46 -05:00
H5MD
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
INTEL
make sure member pointer is initialized and apply clang-format
2023-01-08 04:43:43 -05:00
INTERLAYER
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
KIM
fix up kim unit tests broken by recent changes
2022-12-09 19:56:45 -05:00
KOKKOS
Merge branch 'develop' of github.com:lammps/lammps into kk_occupancy
2023-01-20 07:32:46 -07:00
KSPACE
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
LATBOLTZ
replace variable length array
2022-11-01 03:37:02 -04:00
LATTE
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
LEPTON
throw exception in case an unexpected derivative is requested
2023-01-09 07:16:16 -05:00
MACHDYN
modernize error message creation
2023-01-07 16:39:28 -05:00
MAKE
synchronize intel compiler flag tweaks with cmake, turn off one more warning
2022-10-08 10:54:33 -04:00
MANIFOLD
update developer reference text
2022-10-24 11:08:26 -04:00
MANYBODY
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
MC
remove dead code
2022-12-15 22:56:58 -05:00
MDI
remove unused private class members
2023-01-20 07:04:37 -05:00
MEAM
update developer reference text
2022-10-24 11:08:26 -04:00
MESONT
silence compiler warning
2023-01-07 07:18:25 -05:00
MGPT
update developer reference text
2022-10-24 11:08:26 -04:00
MISC
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
ML-HDNNP
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
ML-IAP
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
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
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
MOFFF
update developer reference text
2022-10-24 11:08:26 -04:00
MOLECULE
fix subtle bug in stress tally for dihedral style table
2023-01-05 22:54:27 -05:00
MOLFILE
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
MPIIO
remove references to long obsolete .d dependency files
2023-01-10 12:32:01 -05:00
MSCG
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
NETCDF
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
OPENMP
Merge pull request #3576 from ndtrung81/dielectric-updates
2023-01-09 16:25:24 -05:00
OPT
next round of IWYU updates
2022-12-12 01:07:46 -05:00
ORIENT
update developer reference text
2022-10-24 11:08:26 -04:00
PERI
Merge pull request #3555 from stanmoore1/kk_atom_vec
2022-12-14 13:43:07 -05:00
PHONON
next round of IWYU updates
2022-12-12 01:07:46 -05:00
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
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
QEQ
use utils::numeric() instead of atof and improve error messages in QEQ package
2022-12-07 13:35:57 -05:00
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
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
REAXFF
remove dead code detected by clang 15
2022-12-12 07:07:06 -05:00
REPLICA
avoid that print_mode is uninitialized when called from TAD calculation
2023-01-19 23:56:10 -05:00
RIGID
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
SCAFACOS
update developer reference text
2022-10-24 11:08:26 -04:00
SHOCK
update developer reference text
2022-10-24 11:08:26 -04:00
SMTBQ
update developer reference text
2022-10-24 11:08:26 -04:00
SPH
Merge pull request #3555 from stanmoore1/kk_atom_vec
2022-12-14 13:43:07 -05:00
SPIN
use enumerators for symbolic constants to flag integrator and linesearch styles
2023-01-09 13:32:04 -05:00
SRD
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
STUBS
more iwyu updates
2022-12-11 23:40:31 -05:00
TALLY
update developer reference text
2022-10-24 11:08:26 -04:00
UEF
update developer reference text
2022-10-24 11:08:26 -04:00
VORONOI
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
VTK
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
YAFF
update developer reference text
2022-10-24 11:08:26 -04:00
.clang-format
…
.gitignore
Merge pull request #3551 from akohlmey/compute-efield-atom-wolf
2023-01-06 20:29:38 -05:00
accelerator_kokkos.h
remove kokkos numa option and its documentation
2022-12-21 12:31:32 -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
update developer reference text
2022-10-24 11:08:26 -04:00
atom_map.h
update developer reference text
2022-10-24 11:08:26 -04:00
atom_masks.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
include-what-you-use updates
2022-12-11 22:46:54 -05:00
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
include-what-you-use updates
2022-12-11 22:46:54 -05:00
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
Merge branch 'upstream' into dielectric-updates
2022-12-25 15:13:46 -06:00
atom.h
Merge branch 'upstream' into dielectric-updates
2022-12-25 15:13:46 -06:00
balance.cpp
merged in current master
2022-11-04 08:22:18 -06:00
balance.h
update developer reference text
2022-10-24 11:08:26 -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
require a minimum of 2 values for writing tables
2023-01-05 23:28:20 -05:00
bond.h
update developer reference text
2022-10-24 11:08:26 -04:00
change_box.cpp
cosmetic
2022-11-23 13:31:47 -05:00
change_box.h
update developer reference text
2022-10-24 11:08:26 -04:00
citeme.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
citeme.h
update developer reference text
2022-10-24 11:08:26 -04:00
comm_brick.cpp
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
comm_brick.h
update developer reference text
2022-10-24 11:08:26 -04:00
comm_tiled.cpp
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
comm_tiled.h
update developer reference text
2022-10-24 11:08:26 -04:00
comm.cpp
Merge branch 'develop' into fix-kokkos-4
2022-12-21 12:31:50 -05:00
comm.h
merged in current master
2022-11-04 08:22:18 -06:00
command.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_aggregate_atom.cpp
update developer reference text
2022-10-24 11:08:26 -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
update developer reference text
2022-10-24 11:08:26 -04:00
compute_angmom_chunk.h
include-what-you-use updates
2022-12-11 22:46:54 -05:00
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
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2022-10-24 11:08:26 -04:00
compute_centro_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_centroid_stress_atom.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_centroid_stress_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_chunk_atom.cpp
merged in current master
2022-11-04 08:22:18 -06:00
compute_chunk_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_chunk_spread_atom.cpp
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
compute_chunk_spread_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_cluster_atom.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
compute_cluster_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_cna_atom.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_cna_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_com_chunk.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_com_chunk.h
a few more IWYU updates
2022-12-12 09:45:29 -05:00
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
update developer reference text
2022-10-24 11:08:26 -04:00
compute_coord_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_deprecated.cpp
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2022-10-24 11:08:26 -04:00
compute_deprecated.h
update developer reference text
2022-10-24 11:08:26 -04:00
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
update developer reference text
2022-10-24 11:08:26 -04:00
compute_dipole_chunk.h
a few more IWYU updates
2022-12-12 09:45:29 -05:00
compute_dipole.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_dipole.h
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2022-10-24 11:08:26 -04:00
compute_displace_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_displace_atom.h
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2022-10-24 11:08:26 -04:00
compute_erotate_sphere_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_erotate_sphere_atom.h
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2022-10-24 11:08:26 -04:00
compute_erotate_sphere.cpp
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2022-10-24 11:08:26 -04:00
compute_erotate_sphere.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_fragment_atom.cpp
some more dead code removed that was detected by clang 15
2022-12-12 09:45:55 -05:00
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
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2022-10-24 11:08:26 -04:00
compute_gyration_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_gyration_chunk.h
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2022-10-24 11:08:26 -04:00
compute_gyration.cpp
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2022-10-24 11:08:26 -04:00
compute_gyration.h
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2022-10-24 11:08:26 -04:00
compute_heat_flux.cpp
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2022-10-24 11:08:26 -04:00
compute_heat_flux.h
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2022-10-24 11:08:26 -04:00
compute_improper_local.cpp
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2022-10-24 11:08:26 -04:00
compute_improper_local.h
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2022-10-24 11:08:26 -04:00
compute_improper.cpp
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2022-10-24 11:08:26 -04:00
compute_improper.h
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2022-10-24 11:08:26 -04:00
compute_inertia_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_inertia_chunk.h
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2022-10-24 11:08:26 -04:00
compute_ke_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_ke_atom.h
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2022-10-24 11:08:26 -04:00
compute_ke.cpp
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2022-10-24 11:08:26 -04:00
compute_ke.h
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2022-10-24 11:08:26 -04:00
compute_msd_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_msd_chunk.h
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2022-10-24 11:08:26 -04:00
compute_msd.cpp
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2022-10-24 11:08:26 -04:00
compute_msd.h
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2022-10-24 11:08:26 -04:00
compute_omega_chunk.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
compute_omega_chunk.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_orientorder_atom.cpp
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
compute_orientorder_atom.h
update developer reference text
2022-10-24 11:08:26 -04:00
compute_pair_local.cpp
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2022-10-24 11:08:26 -04:00
compute_pair_local.h
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2022-10-24 11:08:26 -04:00
compute_pair.cpp
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2022-10-24 11:08:26 -04:00
compute_pair.h
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2022-10-24 11:08:26 -04:00
compute_pe_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_pe_atom.h
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2022-10-24 11:08:26 -04:00
compute_pe.cpp
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2022-10-24 11:08:26 -04:00
compute_pe.h
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2022-10-24 11:08:26 -04:00
compute_pressure.cpp
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2022-10-24 11:08:26 -04:00
compute_pressure.h
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2022-10-24 11:08:26 -04:00
compute_property_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_property_atom.h
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2022-10-24 11:08:26 -04:00
compute_property_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_property_chunk.h
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2022-10-24 11:08:26 -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
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2022-10-24 11:08:26 -04:00
compute_property_local.h
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2022-10-24 11:08:26 -04:00
compute_rdf.cpp
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2022-10-24 11:08:26 -04:00
compute_rdf.h
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2022-10-24 11:08:26 -04:00
compute_reduce_chunk.cpp
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
compute_reduce_chunk.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
compute_reduce_region.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
compute_reduce_region.h
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2022-10-24 11:08:26 -04:00
compute_reduce.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
compute_reduce.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
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
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2022-10-24 11:08:26 -04:00
compute_stress_atom.h
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2022-10-24 11:08:26 -04:00
compute_temp_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_chunk.h
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2022-10-24 11:08:26 -04:00
compute_temp_com.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_com.h
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2022-10-24 11:08:26 -04:00
compute_temp_deform.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_deform.h
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2022-10-24 11:08:26 -04:00
compute_temp_partial.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_partial.h
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2022-10-24 11:08:26 -04:00
compute_temp_profile.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_profile.h
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2022-10-24 11:08:26 -04:00
compute_temp_ramp.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_ramp.h
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2022-10-24 11:08:26 -04:00
compute_temp_region.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_region.h
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2022-10-24 11:08:26 -04:00
compute_temp_sphere.cpp
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2022-10-24 11:08:26 -04:00
compute_temp_sphere.h
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2022-10-24 11:08:26 -04:00
compute_temp.cpp
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2022-10-24 11:08:26 -04:00
compute_temp.h
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2022-10-24 11:08:26 -04:00
compute_torque_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_torque_chunk.h
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2022-10-24 11:08:26 -04:00
compute_vacf.cpp
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2022-10-24 11:08:26 -04:00
compute_vacf.h
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2022-10-24 11:08:26 -04:00
compute_vcm_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_vcm_chunk.h
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2022-10-24 11:08:26 -04:00
compute.cpp
merged in current master
2022-11-04 08:22:18 -06:00
compute.h
revert non-bond-react changes
2022-11-09 17:40:57 -05:00
create_atoms.cpp
Also need to clear atom map
2022-12-16 09:42:06 -07:00
create_atoms.h
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2022-10-24 11:08:26 -04:00
create_bonds.cpp
more iwyu updates
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create_bonds.h
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2022-10-24 11:08:26 -04:00
create_box.cpp
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2022-10-24 11:08:26 -04:00
create_box.h
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2022-10-24 11:08:26 -04:00
delete_atoms.cpp
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2022-10-24 11:08:26 -04:00
delete_atoms.h
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2022-10-24 11:08:26 -04:00
delete_bonds.cpp
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2022-10-24 11:08:26 -04:00
delete_bonds.h
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2022-10-24 11:08:26 -04:00
Depend.sh
Merge branch 'develop' into lepton-package
2023-01-06 17:53:23 -05:00
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
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2022-10-24 11:08:26 -04:00
dihedral_deprecated.h
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2022-10-24 11:08:26 -04:00
dihedral_hybrid.cpp
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2022-12-11 22:46:54 -05:00
dihedral_hybrid.h
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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
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2022-10-24 11:08:26 -04:00
dihedral_zero.h
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2022-10-24 11:08:26 -04:00
dihedral.cpp
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2022-10-24 11:08:26 -04:00
dihedral.h
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2022-10-24 11:08:26 -04:00
displace_atoms.cpp
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2022-10-24 11:08:26 -04:00
displace_atoms.h
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2022-10-24 11:08:26 -04:00
domain.cpp
flag member functions without side effect as const
2023-01-05 22:56:30 -05:00
domain.h
flag member functions without side effect as const
2023-01-05 22:56:30 -05:00
dump_atom.cpp
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2022-10-24 11:08:26 -04:00
dump_atom.h
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2022-10-24 11:08:26 -04:00
dump_cfg.cpp
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2022-10-24 11:08:26 -04:00
dump_cfg.h
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2022-10-24 11:08:26 -04:00
dump_custom.cpp
Print warning about unsorted custom dumps without atom IDs. Explain in manual.
2023-01-05 22:44:32 -05:00
dump_custom.h
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2022-10-24 11:08:26 -04:00
dump_deprecated.cpp
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2022-10-24 11:08:26 -04:00
dump_deprecated.h
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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
add ITEM: DIMENSION to dump grid src/doc
2023-01-13 09:42:11 -07:00
dump_grid.h
more work on dump grid/vtk
2022-11-14 15:31:11 -07:00
dump_image.cpp
silence bogus warning about atom IDs with dump image/movie
2023-01-07 15:18:29 -05:00
dump_image.h
whitespace fixes
2022-12-01 10:12:14 -05:00
dump_local.cpp
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2022-10-24 11:08:26 -04:00
dump_local.h
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2022-10-24 11:08:26 -04:00
dump_movie.cpp
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2022-10-24 11:08:26 -04:00
dump_movie.h
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2022-10-24 11:08:26 -04:00
dump_xyz.cpp
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2022-10-24 11:08:26 -04:00
dump_xyz.h
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2022-10-24 11:08:26 -04:00
dump.cpp
rephrase as requested by @sjplimp
2023-01-05 22:47:50 -05:00
dump.h
Print warning about unsorted custom dumps without atom IDs. Explain in manual.
2023-01-05 22:44:32 -05:00
error.cpp
simplify
2022-11-22 05:46:53 -05:00
error.h
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2022-10-24 11:08:26 -04:00
exceptions.h
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2022-10-24 11:08:26 -04:00
Fetch.sh
…
file_writer.h
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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
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2022-10-24 11:08:26 -04:00
fix_adapt.cpp
programming style
2023-01-05 22:58:16 -05:00
fix_adapt.h
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2022-10-24 11:08:26 -04:00
fix_addforce.cpp
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2022-10-24 11:08:26 -04:00
fix_addforce.h
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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
address integer overflow issues detected by CodeQL
2022-12-20 07:04:57 -05:00
fix_ave_grid.h
small bookkeeping changes
2022-11-30 09:51:13 -07:00
fix_ave_histo_weight.cpp
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_histo_weight.h
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2022-10-24 11:08:26 -04:00
fix_ave_histo.cpp
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_histo.h
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
fix_ave_time.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
fix_ave_time.h
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2022-10-24 11:08:26 -04:00
fix_aveforce.cpp
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2022-10-24 11:08:26 -04:00
fix_aveforce.h
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2022-10-24 11:08:26 -04:00
fix_balance.cpp
merged in current master
2022-11-04 08:22:18 -06:00
fix_balance.h
merged in current master
2022-11-04 08:22:18 -06:00
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
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2022-10-24 11:08:26 -04:00
fix_box_relax.h
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2022-10-24 11:08:26 -04:00
fix_deform.cpp
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2022-10-24 11:08:26 -04:00
fix_deform.h
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2022-10-24 11:08:26 -04:00
fix_deposit.cpp
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2022-10-24 11:08:26 -04:00
fix_deposit.h
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2022-10-24 11:08:26 -04:00
fix_deprecated.cpp
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2022-10-24 11:08:26 -04:00
fix_deprecated.h
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2022-10-24 11:08:26 -04:00
fix_dt_reset.cpp
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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
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2022-10-24 11:08:26 -04:00
fix_dummy.h
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2022-10-24 11:08:26 -04:00
fix_efield.cpp
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2022-10-24 11:08:26 -04:00
fix_efield.h
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2022-10-24 11:08:26 -04:00
fix_enforce2d.cpp
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2022-10-24 11:08:26 -04:00
fix_enforce2d.h
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2022-10-24 11:08:26 -04:00
fix_evaporate.cpp
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2022-10-24 11:08:26 -04:00
fix_evaporate.h
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2022-10-24 11:08:26 -04:00
fix_external.cpp
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2022-10-24 11:08:26 -04:00
fix_external.h
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2022-10-24 11:08:26 -04:00
fix_gravity.cpp
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2022-10-24 11:08:26 -04:00
fix_gravity.h
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2022-10-24 11:08:26 -04:00
fix_group.cpp
improve error messages for dynamic groups
2022-12-28 07:11:13 -05:00
fix_group.h
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2022-10-24 11:08:26 -04:00
fix_halt.cpp
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2022-10-24 11:08:26 -04:00
fix_halt.h
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2022-10-24 11:08:26 -04:00
fix_heat.cpp
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2022-10-24 11:08:26 -04:00
fix_heat.h
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2022-10-24 11:08:26 -04:00
fix_indent.cpp
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2022-10-24 11:08:26 -04:00
fix_indent.h
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2022-10-24 11:08:26 -04:00
fix_langevin.cpp
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2022-10-24 11:08:26 -04:00
fix_langevin.h
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2022-10-24 11:08:26 -04:00
fix_lineforce.cpp
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2022-10-24 11:08:26 -04:00
fix_lineforce.h
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2022-10-24 11:08:26 -04:00
fix_minimize.cpp
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2022-10-24 11:08:26 -04:00
fix_minimize.h
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2022-10-24 11:08:26 -04:00
fix_momentum.cpp
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2022-10-24 11:08:26 -04:00
fix_momentum.h
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2022-10-24 11:08:26 -04:00
fix_move.cpp
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2022-10-24 11:08:26 -04:00
fix_move.h
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2022-10-24 11:08:26 -04:00
fix_neigh_history.cpp
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2022-10-24 11:08:26 -04:00
fix_neigh_history.h
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2022-10-24 11:08:26 -04:00
fix_nh_sphere.cpp
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2022-10-24 11:08:26 -04:00
fix_nh_sphere.h
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2022-10-24 11:08:26 -04:00
fix_nh.cpp
address compilation failures
2022-12-31 22:10:32 -05:00
fix_nh.h
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2022-10-24 11:08:26 -04:00
fix_nph_sphere.cpp
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2022-10-24 11:08:26 -04:00
fix_nph_sphere.h
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2022-10-24 11:08:26 -04:00
fix_nph.cpp
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2022-10-24 11:08:26 -04:00
fix_nph.h
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2022-10-24 11:08:26 -04:00
fix_npt_sphere.cpp
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2022-10-24 11:08:26 -04:00
fix_npt_sphere.h
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2022-10-24 11:08:26 -04:00
fix_npt.cpp
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2022-10-24 11:08:26 -04:00
fix_npt.h
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2022-10-24 11:08:26 -04:00
fix_nve_limit.cpp
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2022-10-24 11:08:26 -04:00
fix_nve_limit.h
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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
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2022-10-24 11:08:26 -04:00
fix_nve_sphere.cpp
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2022-10-24 11:08:26 -04:00
fix_nve_sphere.h
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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
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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
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2022-10-24 11:08:26 -04:00
fix_nvt_sphere.h
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2022-10-24 11:08:26 -04:00
fix_nvt.cpp
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2022-10-24 11:08:26 -04:00
fix_nvt.h
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2022-10-24 11:08:26 -04:00
fix_pair.cpp
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_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
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2022-10-24 11:08:26 -04:00
fix_planeforce.h
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2022-10-24 11:08:26 -04:00
fix_press_berendsen.cpp
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2022-10-24 11:08:26 -04:00
fix_press_berendsen.h
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2022-10-24 11:08:26 -04:00
fix_print.cpp
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2022-10-24 11:08:26 -04:00
fix_print.h
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2022-10-24 11:08:26 -04:00
fix_property_atom.cpp
support special case where number of data lines from fix is number of added atoms
2022-11-19 14:06:16 -05:00
fix_property_atom.h
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2022-10-24 11:08:26 -04:00
fix_read_restart.cpp
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2022-10-24 11:08:26 -04:00
fix_read_restart.h
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2022-10-24 11:08:26 -04:00
fix_recenter.cpp
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2022-10-24 11:08:26 -04:00
fix_recenter.h
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2022-10-24 11:08:26 -04:00
fix_respa.cpp
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2022-10-24 11:08:26 -04:00
fix_respa.h
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2022-10-24 11:08:26 -04:00
fix_restrain.cpp
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2022-10-24 11:08:26 -04:00
fix_restrain.h
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2022-10-24 11:08:26 -04:00
fix_setforce.cpp
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2022-10-24 11:08:26 -04:00
fix_setforce.h
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2022-10-24 11:08:26 -04:00
fix_spring_chunk.cpp
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2022-10-24 11:08:26 -04:00
fix_spring_chunk.h
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2022-10-24 11:08:26 -04:00
fix_spring_self.cpp
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2022-10-24 11:08:26 -04:00
fix_spring_self.h
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2022-10-24 11:08:26 -04:00
fix_spring.cpp
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2022-10-24 11:08:26 -04:00
fix_spring.h
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2022-10-24 11:08:26 -04:00
fix_store_force.cpp
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2022-10-24 11:08:26 -04:00
fix_store_force.h
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2022-10-24 11:08:26 -04:00
fix_store_global.cpp
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2022-12-11 22:46:54 -05:00
fix_store_global.h
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2022-10-24 11:08:26 -04:00
fix_store_local.cpp
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2022-12-11 22:46:54 -05:00
fix_store_local.h
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2022-10-24 11:08:26 -04:00
fix_store_peratom.cpp
include-what-you-use updates
2022-12-11 22:46:54 -05:00
fix_store_peratom.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
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2022-10-24 11:08:26 -04:00
fix_temp_berendsen.h
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2022-10-24 11:08:26 -04:00
fix_temp_rescale.cpp
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2022-10-24 11:08:26 -04:00
fix_temp_rescale.h
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2022-10-24 11:08:26 -04:00
fix_thermal_conductivity.cpp
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2022-10-24 11:08:26 -04:00
fix_thermal_conductivity.h
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2022-10-24 11:08:26 -04:00
fix_update_special_bonds.cpp
Merge pull request #3558 from jtclemm/BPM
2022-12-14 18:24:47 -05:00
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
First version of KOKKOS fix viscous
2022-11-10 14:13:44 +01:00
fix_viscous.h
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2022-10-24 11:08:26 -04:00
fix_wall_harmonic.cpp
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2022-10-24 11:08:26 -04:00
fix_wall_harmonic.h
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2022-10-24 11:08:26 -04:00
fix_wall_lj93.cpp
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2022-10-24 11:08:26 -04:00
fix_wall_lj93.h
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2022-10-24 11:08:26 -04:00
fix_wall_lj126.cpp
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2022-10-24 11:08:26 -04:00
fix_wall_lj126.h
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2022-10-24 11:08:26 -04:00
fix_wall_lj1043.cpp
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2022-10-24 11:08:26 -04:00
fix_wall_lj1043.h
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2022-10-24 11:08:26 -04:00
fix_wall_morse.cpp
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2022-10-24 11:08:26 -04:00
fix_wall_morse.h
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2022-10-24 11:08:26 -04:00
fix_wall_reflect.cpp
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2022-10-24 11:08:26 -04:00
fix_wall_reflect.h
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2022-10-24 11:08:26 -04:00
fix_wall_region.cpp
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2022-10-24 11:08:26 -04:00
fix_wall_region.h
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2022-10-24 11:08:26 -04:00
fix_wall.cpp
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2022-10-24 11:08:26 -04:00
fix_wall.h
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2022-10-24 11:08:26 -04:00
fix.cpp
merged in current master
2022-11-04 08:22:18 -06:00
fix.h
small bookkeeping changes
2022-11-30 09:51:13 -07:00
fmtlib_format.cpp
update {fmt} library to version 9.0.0
2022-08-04 22:06:37 -04:00
fmtlib_os.cpp
update {fmt} library to version 9.0.0
2022-08-04 22:06:37 -04:00
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
address integer overflow issues detected by CodeQL
2022-12-20 07:04:57 -05:00
grid2d.h
small bookkeeping changes
2022-11-30 09:51:13 -07:00
grid3d.cpp
address integer overflow issues detected by CodeQL
2022-12-20 07:04:57 -05:00
grid3d.h
Port grid3d changes to Kokkos
2022-12-16 12:04:49 -07:00
group.cpp
remove '.'
2023-01-20 10:37:09 -05:00
group.h
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2022-10-24 11:08:26 -04:00
hashlittle.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
hashlittle.h
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image.cpp
whitespace fixes
2022-12-16 05:08:07 -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
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2022-10-24 11:08:26 -04:00
imbalance_group.h
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2022-10-24 11:08:26 -04:00
imbalance_neigh.cpp
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2022-12-11 22:46:54 -05:00
imbalance_neigh.h
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2022-10-24 11:08:26 -04:00
imbalance_store.cpp
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imbalance_store.h
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imbalance_time.cpp
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imbalance_time.h
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imbalance_var.cpp
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imbalance_var.h
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2022-10-24 11:08:26 -04:00
imbalance.cpp
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2022-10-24 11:08:26 -04:00
imbalance.h
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2022-10-24 11:08:26 -04:00
improper_deprecated.cpp
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2022-10-24 11:08:26 -04:00
improper_deprecated.h
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2022-10-24 11:08:26 -04:00
improper_hybrid.cpp
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2022-12-11 22:46:54 -05:00
improper_hybrid.h
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2022-10-24 11:08:26 -04:00
improper_zero.cpp
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improper_zero.h
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2022-10-24 11:08:26 -04:00
improper.cpp
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2022-10-24 11:08:26 -04:00
improper.h
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2022-10-24 11:08:26 -04:00
info.cpp
more iwyu updates
2022-12-11 23:40:31 -05:00
info.h
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2022-10-24 11:08:26 -04:00
input.cpp
Merge branch 'develop' into distributed-grids
2022-12-01 10:38:55 -05:00
input.h
Merge branch 'collected-small-changes' into reset-command
2022-11-23 13:38:40 -05:00
Install.sh
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integrate.cpp
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2022-10-24 11:08:26 -04:00
integrate.h
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2022-10-24 11:08:26 -04:00
irregular.cpp
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2022-10-24 11:08:26 -04:00
irregular.h
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2022-10-24 11:08:26 -04:00
kspace_deprecated.cpp
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2022-10-24 11:08:26 -04:00
kspace_deprecated.h
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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
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2022-12-11 22:46:54 -05:00
label_map.h
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2022-10-24 11:08:26 -04:00
lammps.cpp
updated string
2023-01-05 17:13:21 +01:00
lammps.h
store LAMMPS version of restart, if initialized from restart file
2022-11-10 02:24:50 -05:00
lammpsplugin.h
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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
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2022-10-24 11:08:26 -04:00
library.cpp
unit test for gather and scatter; char* to const char* in library.*
2022-12-03 20:38:42 -06:00
library.h
unit test for gather and scatter; char* to const char* in library.*
2022-12-03 20:38:42 -06:00
lmpfftsettings.h
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2022-10-24 11:08:26 -04:00
lmppython.cpp
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2022-10-24 11:08:26 -04:00
lmppython.h
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lmprestart.h
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lmptype.h
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lmpwindows.h
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2022-10-24 11:08:26 -04:00
main.cpp
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2022-10-24 11:08:26 -04:00
Make.sh
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2023-01-10 12:32:01 -05:00
Makefile
trigger building Lepton lib when requesting colvars
2022-12-27 14:05:16 -05:00
Makefile.list
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Makefile.package.empty
put back some whitespace
2022-05-18 14:59:15 -04:00
Makefile.package.settings.empty
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Makefile.print
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math_const.h
Merge branch 'develop' into new-pair_style-ylz
2022-10-24 18:27:24 -04:00
math_eigen_impl.h
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2022-10-24 11:08:26 -04:00
math_eigen.cpp
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2022-10-24 11:08:26 -04:00
math_eigen.h
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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
start documenting functions in the MathSpecial namespace
2022-04-27 04:46:18 -04:00
math_special.h
Use MathSpecialKokkos
2022-10-24 11:04:58 -06:00
memory.cpp
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2022-10-24 11:08:26 -04:00
memory.h
merged in current master
2022-11-04 08:22:18 -06:00
min_cg.cpp
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2022-10-24 11:08:26 -04:00
min_cg.h
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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
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2022-10-24 11:08:26 -04:00
min_linesearch.cpp
use enumerators for symbolic constants to flag integrator and linesearch styles
2023-01-09 13:32:04 -05:00
min_linesearch.h
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2022-10-24 11:08:26 -04:00
min_quickmin.cpp
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2022-10-24 11:08:26 -04:00
min_quickmin.h
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2022-10-24 11:08:26 -04:00
min_sd.cpp
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2022-10-24 11:08:26 -04:00
min_sd.h
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2022-10-24 11:08:26 -04:00
min.cpp
fully integrate ABC-FIRE and make it a min_modify option
2023-01-10 16:20:00 -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
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2022-10-24 11:08:26 -04:00
minimize.h
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2022-10-24 11:08:26 -04:00
modify.cpp
Merge pull request #3405 from lammps/distributed-grids
2022-12-19 12:06:25 -05:00
modify.h
Merge branch 'develop' into distributed-grids
2022-12-14 18:12:10 -05:00
molecule.cpp
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2022-10-24 11:08:26 -04:00
molecule.h
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2022-10-24 11:08:26 -04:00
mpiio.h
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2022-10-24 11:08:26 -04:00
my_page.cpp
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2022-10-24 11:08:26 -04:00
my_page.h
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2022-10-24 11:08:26 -04:00
my_pool_chunk.cpp
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2022-10-24 11:08:26 -04:00
my_pool_chunk.h
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2022-10-24 11:08:26 -04:00
nbin_multi.cpp
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2022-10-24 11:08:26 -04:00
nbin_multi.h
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2022-10-24 11:08:26 -04:00
nbin_standard.cpp
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nbin_standard.h
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2022-10-24 11:08:26 -04:00
nbin.cpp
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2022-10-24 11:08:26 -04:00
nbin.h
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2022-10-24 11:08:26 -04:00
neigh_list.cpp
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2022-10-24 11:08:26 -04:00
neigh_list.h
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2022-10-24 11:08:26 -04:00
neigh_request.cpp
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2022-10-24 11:08:26 -04:00
neigh_request.h
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2022-10-24 11:08:26 -04:00
neighbor.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
neighbor.h
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2022-10-24 11:08:26 -04:00
npair_copy.cpp
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npair_copy.h
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2022-10-24 11:08:26 -04:00
npair_full_bin_atomonly.cpp
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2022-10-24 11:08:26 -04:00
npair_full_bin_atomonly.h
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npair_full_bin_ghost.cpp
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npair_full_bin_ghost.h
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2022-10-24 11:08:26 -04:00
npair_full_bin.cpp
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2022-10-24 11:08:26 -04:00
npair_full_bin.h
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2022-10-24 11:08:26 -04:00
npair_full_multi_old.cpp
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2022-10-24 11:08:26 -04:00
npair_full_multi_old.h
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2022-10-24 11:08:26 -04:00
npair_full_multi.cpp
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2022-10-24 11:08:26 -04:00
npair_full_multi.h
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2022-10-24 11:08:26 -04:00
npair_full_nsq_ghost.cpp
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2022-10-24 11:08:26 -04:00
npair_full_nsq_ghost.h
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2022-10-24 11:08:26 -04:00
npair_full_nsq.cpp
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2022-10-24 11:08:26 -04:00
npair_full_nsq.h
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2022-10-24 11:08:26 -04:00
npair_half_bin_atomonly_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_bin_atomonly_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_bin_newtoff_ghost.cpp
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2022-10-24 11:08:26 -04:00
npair_half_bin_newtoff_ghost.h
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2022-10-24 11:08:26 -04:00
npair_half_bin_newtoff.cpp
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npair_half_bin_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_half_bin_newton_tri.cpp
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2022-10-24 11:08:26 -04:00
npair_half_bin_newton_tri.h
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2022-10-24 11:08:26 -04:00
npair_half_bin_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_bin_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_multi_newtoff.cpp
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2022-10-24 11:08:26 -04:00
npair_half_multi_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_half_multi_newton_tri.cpp
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npair_half_multi_newton_tri.h
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npair_half_multi_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_multi_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_multi_old_newtoff.cpp
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npair_half_multi_old_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_half_multi_old_newton_tri.cpp
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npair_half_multi_old_newton_tri.h
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2022-10-24 11:08:26 -04:00
npair_half_multi_old_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_multi_old_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_nsq_newtoff_ghost.cpp
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npair_half_nsq_newtoff_ghost.h
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npair_half_nsq_newtoff.cpp
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npair_half_nsq_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_half_nsq_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_nsq_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newtoff.cpp
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npair_half_respa_bin_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newton_tri.cpp
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npair_half_respa_bin_newton_tri.h
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2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_respa_bin_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_respa_nsq_newtoff.cpp
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2022-10-24 11:08:26 -04:00
npair_half_respa_nsq_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_half_respa_nsq_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_respa_nsq_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_size_bin_newtoff.cpp
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npair_half_size_bin_newtoff.h
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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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npair_half_size_bin_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_newtoff.cpp
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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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npair_half_size_multi_old_newtoff.h
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npair_half_size_multi_old_newton_tri.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newton_tri.h
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_multi_old_newton.h
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2022-10-24 11:08:26 -04:00
npair_half_size_nsq_newtoff.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_nsq_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_half_size_nsq_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_half_size_nsq_newton.h
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2022-10-24 11:08:26 -04:00
npair_halffull_newtoff_trim.cpp
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2022-10-24 11:08:26 -04:00
npair_halffull_newtoff_trim.h
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2022-10-24 11:08:26 -04:00
npair_halffull_newtoff.cpp
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2022-10-24 11:08:26 -04:00
npair_halffull_newtoff.h
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2022-10-24 11:08:26 -04:00
npair_halffull_newton_trim.cpp
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2022-10-24 11:08:26 -04:00
npair_halffull_newton_trim.h
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2022-10-24 11:08:26 -04:00
npair_halffull_newton.cpp
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2022-10-24 11:08:26 -04:00
npair_halffull_newton.h
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2022-10-24 11:08:26 -04:00
npair_skip_respa.cpp
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2022-10-24 11:08:26 -04:00
npair_skip_respa.h
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2022-10-24 11:08:26 -04:00
npair_skip_size_off2on_oneside.cpp
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2022-10-24 11:08:26 -04:00
npair_skip_size_off2on_oneside.h
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2022-10-24 11:08:26 -04:00
npair_skip_size_off2on.cpp
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2022-10-24 11:08:26 -04:00
npair_skip_size_off2on.h
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2022-10-24 11:08:26 -04:00
npair_skip_size.cpp
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2022-10-24 11:08:26 -04:00
npair_skip_size.h
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2022-10-24 11:08:26 -04:00
npair_skip.cpp
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npair_skip.h
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npair_trim.cpp
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2022-10-24 11:08:26 -04:00
npair_trim.h
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2022-10-24 11:08:26 -04:00
npair.cpp
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2022-10-24 11:08:26 -04:00
npair.h
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2022-10-24 11:08:26 -04:00
nstencil_full_bin_2d.cpp
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nstencil_full_bin_2d.h
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2022-10-24 11:08:26 -04:00
nstencil_full_bin_3d.cpp
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nstencil_full_bin_3d.h
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2022-10-24 11:08:26 -04:00
nstencil_full_ghost_bin_2d.cpp
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nstencil_full_ghost_bin_2d.h
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nstencil_full_ghost_bin_3d.cpp
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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
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2022-10-24 11:08:26 -04:00
nstencil_full_multi_3d.cpp
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2022-10-24 11:08:26 -04:00
nstencil_full_multi_3d.h
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nstencil_full_multi_old_2d.cpp
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nstencil_full_multi_old_2d.h
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nstencil_full_multi_old_3d.cpp
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nstencil_full_multi_old_3d.h
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nstencil_half_bin_2d_tri.cpp
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nstencil_half_bin_2d_tri.h
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nstencil_half_bin_2d.cpp
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nstencil_half_bin_2d.h
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nstencil_half_bin_3d_tri.cpp
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nstencil_half_bin_3d_tri.h
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nstencil_half_bin_3d.h
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nstencil_half_multi_2d_tri.cpp
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nstencil_half_multi_2d_tri.h
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nstencil_half_multi_2d.cpp
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nstencil_half_multi_2d.h
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nstencil_half_multi_3d_tri.cpp
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nstencil_half_multi_3d_tri.h
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nstencil_half_multi_3d.cpp
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nstencil_half_multi_3d.h
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nstencil_half_multi_old_2d_tri.cpp
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nstencil_half_multi_old_2d_tri.h
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nstencil_half_multi_old_2d.cpp
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nstencil_half_multi_old_2d.h
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nstencil_half_multi_old_3d_tri.cpp
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nstencil_half_multi_old_3d_tri.h
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nstencil_half_multi_old_3d.cpp
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nstencil_half_multi_old_3d.h
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nstencil.cpp
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nstencil.h
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2022-10-24 11:08:26 -04:00
ntopo_angle_all.cpp
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2023-01-13 12:31:47 -05:00
ntopo_angle_all.h
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2022-10-24 11:08:26 -04:00
ntopo_angle_partial.cpp
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ntopo_angle_partial.h
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ntopo_angle_template.cpp
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ntopo_angle_template.h
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ntopo_bond_all.cpp
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ntopo_bond_all.h
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ntopo_bond_partial.cpp
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ntopo_bond_partial.h
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ntopo_bond_template.cpp
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ntopo_bond_template.h
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ntopo_dihedral_all.cpp
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ntopo_dihedral_all.h
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ntopo_dihedral_partial.cpp
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ntopo_dihedral_partial.h
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ntopo_dihedral_template.cpp
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ntopo_dihedral_template.h
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ntopo_improper_all.cpp
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ntopo_improper_all.h
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ntopo_improper_partial.cpp
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ntopo_improper_partial.h
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ntopo_improper_template.cpp
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ntopo_improper_template.h
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ntopo.cpp
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ntopo.h
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2022-10-24 11:08:26 -04:00
omp_compat.h
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output.cpp
add logic to rerun command to trigger dumps on expected steps or time
2023-01-05 22:43:40 -05:00
output.h
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2022-10-24 11:08:26 -04:00
pack.h
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2022-10-24 11:08:26 -04:00
Package.sh
implement a "make no-installed" command
2022-05-06 13:35:21 -04:00
pair_born.cpp
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2022-10-24 11:08:26 -04:00
pair_born.h
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pair_buck_coul_cut.cpp
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pair_buck_coul_cut.h
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pair_buck.cpp
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pair_buck.h
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pair_coul_cut.cpp
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pair_coul_cut.h
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pair_coul_debye.cpp
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pair_coul_debye.h
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pair_coul_dsf.cpp
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pair_coul_dsf.h
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pair_coul_wolf.cpp
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pair_coul_wolf.h
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pair_deprecated.cpp
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pair_deprecated.h
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pair_hybrid_overlay.cpp
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pair_hybrid_overlay.h
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pair_hybrid_scaled.cpp
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pair_hybrid_scaled.h
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2022-10-24 11:08:26 -04:00
pair_hybrid.cpp
improve error checking and error messages when a pair style was use multiple times
2023-01-09 19:55:43 -05:00
pair_hybrid.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut.cpp
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pair_lj_cut_coul_cut.h
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pair_lj_cut.cpp
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pair_lj_cut.h
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pair_lj_expand.cpp
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pair_lj_expand.h
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2022-10-24 11:08:26 -04:00
pair_morse.cpp
fix typo
2022-12-25 00:42:20 -05:00
pair_morse.h
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pair_soft.cpp
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pair_soft.h
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pair_table.cpp
improve error messages
2023-01-06 01:08:15 -05:00
pair_table.h
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2022-10-24 11:08:26 -04:00
pair_yukawa.cpp
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pair_yukawa.h
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pair_zbl_const.h
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pair_zbl.cpp
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pair_zbl.h
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pair_zero.cpp
more iwyu updates
2022-12-11 23:40:31 -05:00
pair_zero.h
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2022-10-24 11:08:26 -04:00
pair.cpp
require a minimum of 2 values for writing tables
2023-01-05 23:28:20 -05:00
pair.h
merged in current master
2022-11-04 08:22:18 -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
include-what-you-use updates
2022-12-11 22:46:54 -05:00
potential_file_reader.cpp
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2022-10-24 11:08:26 -04:00
potential_file_reader.h
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procmap.cpp
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procmap.h
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2022-10-24 11:08:26 -04:00
Purge.list
remove min style fire/old
2023-01-11 07:33:16 -05:00
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
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2022-10-24 11:08:26 -04:00
random_park.cpp
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random_park.h
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rcb.cpp
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2022-10-24 11:08:26 -04:00
rcb.h
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2022-10-24 11:08:26 -04:00
read_data.cpp
avoid sprintf() through C++ features and libfmt
2023-01-07 15:47:46 -05:00
read_data.h
avoid sprintf() through C++ features and libfmt
2023-01-07 15:47:46 -05:00
read_dump.cpp
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read_dump.h
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2022-10-24 11:08:26 -04:00
read_restart.cpp
strip style suffixes when writing restart files if suffixes are enabled
2022-11-24 11:51:58 -05:00
read_restart.h
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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
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2022-10-24 11:08:26 -04:00
reader_xyz.cpp
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reader_xyz.h
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reader.cpp
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reader.h
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region_block.cpp
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region_block.h
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region_cone.cpp
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region_cone.h
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region_cylinder.cpp
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region_cylinder.h
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region_deprecated.cpp
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region_deprecated.h
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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
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2022-10-24 11:08:26 -04:00
region_intersect.cpp
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region_intersect.h
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region_plane.cpp
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region_plane.h
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region_prism.cpp
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region_prism.h
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region_sphere.cpp
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region_sphere.h
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region_union.cpp
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region_union.h
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region.cpp
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2022-10-24 11:08:26 -04:00
region.h
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2022-10-24 11:08:26 -04:00
replicate.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
replicate.h
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2022-10-24 11:08:26 -04:00
rerun.cpp
add logic to rerun command to trigger dumps on expected steps or time
2023-01-05 22:43:40 -05:00
rerun.h
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2022-10-24 11:08:26 -04:00
reset_atoms_id.cpp
make certain binlo/binhi are initialized
2022-12-02 14:35:21 -05:00
reset_atoms_id.h
rename reset metacommands to use reset_atoms
2022-11-21 17:20:29 -05:00
reset_atoms_image.cpp
more iwyu updates
2022-12-11 23:40:31 -05:00
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
Merge pull request #3524 from ssande7/respa_fix
2022-11-17 17:13:15 -05:00
respa.h
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2022-10-24 11:08:26 -04:00
run.cpp
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2022-10-24 11:08:26 -04:00
run.h
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2022-10-24 11:08:26 -04:00
set.cpp
Fixed typos in compute efield/atom and bug with set charge for atom_style dieletric
2023-01-09 00:26:30 -06:00
set.h
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2022-10-24 11:08:26 -04:00
special.cpp
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2022-10-24 11:08:26 -04:00
special.h
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2022-10-24 11:08:26 -04:00
suffix.h
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2022-10-24 11:08:26 -04:00
table_file_reader.cpp
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2022-10-24 11:08:26 -04:00
table_file_reader.h
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2022-10-24 11:08:26 -04:00
tabular_function.cpp
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2022-10-24 11:08:26 -04:00
tabular_function.h
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2022-10-24 11:08:26 -04:00
text_file_reader.cpp
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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
next round of IWYU updates
2022-12-12 01:07:46 -05:00
thermo.h
update developer reference text
2022-10-24 11:08:26 -04:00
timer.cpp
more iwyu updates
2022-12-11 23:40:31 -05:00
timer.h
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2022-10-24 11:08:26 -04:00
tokenizer.cpp
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2022-10-24 11:08:26 -04:00
tokenizer.h
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2022-10-24 11:08:26 -04:00
universe.cpp
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2022-10-24 11:08:26 -04:00
universe.h
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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
Merge branch 'develop' into collected-small-changes to resolve merge conflicts
2022-12-19 12:42:09 -05:00
utils.h
Merge pull request #3405 from lammps/distributed-grids
2022-12-19 12:06:25 -05:00
variable.cpp
avoid sprintf()
2023-01-07 16:13:27 -05:00
variable.h
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
velocity.cpp
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2022-10-24 11:08:26 -04:00
velocity.h
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2022-10-24 11:08:26 -04:00
verlet.cpp
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2022-10-24 11:08:26 -04:00
verlet.h
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2022-10-24 11:08:26 -04:00
version.h
update version strings for next patch release
2022-12-19 22:09:48 -05:00
write_coeff.cpp
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2022-10-24 11:08:26 -04:00
write_coeff.h
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2022-10-24 11:08:26 -04:00
write_data.cpp
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2022-10-24 11:08:26 -04:00
write_data.h
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2022-10-24 11:08:26 -04:00
write_dump.cpp
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2022-10-24 11:08:26 -04:00
write_dump.h
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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