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Axel Kohlmeyer b5238b9353 improve argument parsing and error messages
2022-11-27 16:27:49 -05:00
..
ADIOS
initialize ADIOS dumps only the first time when used in multiple runs
2022-11-07 08:57:12 -05:00
AMOEBA
silence compiler warnings
2022-11-10 02:25:00 -05:00
ASPHERE
initialize pointer to null
2022-11-09 11:15:18 +08:00
ATC
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2022-10-24 11:08:26 -04:00
AWPMD
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2022-10-24 11:08:26 -04:00
BOCS
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2022-10-24 11:08:26 -04:00
BODY
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2022-10-24 11:08:26 -04:00
BPM
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
BROWNIAN
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2022-10-24 11:08:26 -04:00
CG-DNA
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2022-10-24 11:08:26 -04:00
CG-SPICA
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2022-10-24 11:08:26 -04:00
CLASS2
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COLLOID
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2022-10-24 11:08:26 -04:00
COLVARS
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2022-10-24 11:08:26 -04:00
COMPRESS
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2022-10-24 11:08:26 -04:00
CORESHELL
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2022-10-24 11:08:26 -04:00
DEPEND
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DIELECTRIC
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DIFFRACTION
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2022-10-24 11:08:26 -04:00
DIPOLE
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DPD-BASIC
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DPD-MESO
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DPD-REACT
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DPD-SMOOTH
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DRUDE
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2022-10-24 11:08:26 -04:00
EFF
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2022-10-24 11:08:26 -04:00
ELECTRODE
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
EXTRA-COMPUTE
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2022-10-24 11:08:26 -04:00
EXTRA-DUMP
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2022-10-24 11:08:26 -04:00
EXTRA-FIX
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
EXTRA-MOLECULE
expand valid range of bond/angle style gaussian. update docs and tests.
2022-11-21 22:28:44 -05:00
EXTRA-PAIR
fix bug parsing arguments in nm/cut/coul/* pair styles
2022-11-23 12:23:42 -05:00
FEP
update pair style suffix handling in compute fep to support hybrid suffixes
2022-11-15 17:01:30 -05:00
fmt
silence unrecognized pragma warnings
2022-10-24 15:42:17 -04:00
GPU
refactor handling of pair/only flag for GPU and KOKKOS
2022-10-28 16:38:11 -04:00
GRANULAR
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2022-10-24 11:08:26 -04:00
H5MD
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2022-10-24 11:08:26 -04:00
INTEL
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
INTERLAYER
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2022-10-24 11:08:26 -04:00
KIM
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2022-10-24 11:08:26 -04:00
KOKKOS
Merge pull request #3510 from akohlmey/collected-small-changes
2022-11-02 19:52:06 -04:00
KSPACE
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
LATBOLTZ
replace variable length array
2022-11-01 03:37:02 -04:00
LATTE
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
MACHDYN
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2022-10-24 11:08:26 -04:00
MAKE
synchronize intel compiler flag tweaks with cmake, turn off one more warning
2022-10-08 10:54:33 -04:00
MANIFOLD
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2022-10-24 11:08:26 -04:00
MANYBODY
better argument checking with threebody off, disallow invalid uses
2022-11-25 15:37:06 -05:00
MC
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2022-10-24 11:08:26 -04:00
MDI
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
MEAM
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2022-10-24 11:08:26 -04:00
MESONT
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2022-10-24 11:08:26 -04:00
MGPT
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2022-10-24 11:08:26 -04:00
MISC
error out when reduced units are used with fix ipi or fix pimd
2022-11-24 13:17:11 -05:00
ML-HDNNP
update developer reference text
2022-10-24 11:08:26 -04:00
ML-IAP
use override keyword. remove virtual from function without override.
2022-11-02 15:23:41 -04:00
ML-PACE
address uninitialized data warnings from coverity scan
2022-11-16 14:50:16 -05:00
ML-QUIP
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2022-10-24 11:08:26 -04:00
ML-RANN
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2022-10-24 11:08:26 -04:00
ML-SNAP
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2022-10-24 11:08:26 -04:00
MOFFF
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2022-10-24 11:08:26 -04:00
MOLECULE
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
MOLFILE
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2022-10-24 11:08:26 -04:00
MPIIO
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2022-10-24 11:08:26 -04:00
MSCG
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2022-10-24 11:08:26 -04:00
NETCDF
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2022-10-24 11:08:26 -04:00
OPENMP
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
OPT
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2022-10-24 11:08:26 -04:00
ORIENT
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2022-10-24 11:08:26 -04:00
PERI
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PHONON
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PLUGIN
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2022-10-24 11:08:26 -04:00
PLUMED
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2022-10-24 11:08:26 -04:00
POEMS
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2022-10-24 11:08:26 -04:00
PTM
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2022-10-24 11:08:26 -04:00
PYTHON
change "inline" keyword to "here" for consistency with the other uses
2022-11-11 22:05:35 -05:00
QEQ
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2022-10-24 11:08:26 -04:00
QMMM
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2022-10-24 11:08:26 -04:00
QTB
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2022-10-24 11:08:26 -04:00
REACTION
small programming style updates
2022-11-15 21:13:22 -05:00
REAXFF
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
REPLICA
improve argument parsing and error messages
2022-11-27 16:27:49 -05:00
RIGID
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2022-10-24 11:08:26 -04:00
SCAFACOS
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2022-10-24 11:08:26 -04:00
SHOCK
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2022-10-24 11:08:26 -04:00
SMTBQ
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SPH
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2022-10-24 11:08:26 -04:00
SPIN
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2022-10-24 11:08:26 -04:00
SRD
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
STUBS
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2022-10-24 11:08:26 -04:00
TALLY
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2022-10-24 11:08:26 -04:00
UEF
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2022-10-24 11:08:26 -04:00
VORONOI
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2022-10-24 11:08:26 -04:00
VTK
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2022-10-24 11:08:26 -04:00
YAFF
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2022-10-24 11:08:26 -04:00
.clang-format
…
.gitignore
integrate into manual and source distribution
2022-10-18 14:41:46 -04:00
accelerator_kokkos.h
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2022-10-24 11:08:26 -04:00
accelerator_omp.h
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2022-10-24 11:08:26 -04:00
angle_deprecated.cpp
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2022-10-24 11:08:26 -04:00
angle_deprecated.h
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2022-10-24 11:08:26 -04:00
angle_hybrid.cpp
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2022-10-24 11:08:26 -04:00
angle_hybrid.h
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2022-10-24 11:08:26 -04:00
angle_zero.cpp
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2022-10-24 11:08:26 -04:00
angle_zero.h
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2022-10-24 11:08:26 -04:00
angle.cpp
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2022-10-24 11:08:26 -04:00
angle.h
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2022-10-24 11:08:26 -04:00
arg_info.cpp
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2022-10-24 11:08:26 -04:00
arg_info.h
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2022-10-24 11:08:26 -04:00
atom_map.cpp
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2022-10-24 11:08:26 -04:00
atom_map.h
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2022-10-24 11:08:26 -04:00
atom_masks.h
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2022-10-24 11:08:26 -04:00
atom_vec_atomic.cpp
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2022-10-24 11:08:26 -04:00
atom_vec_atomic.h
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2022-10-24 11:08:26 -04:00
atom_vec_body.cpp
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2022-10-24 11:08:26 -04:00
atom_vec_body.h
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2022-10-24 11:08:26 -04:00
atom_vec_charge.cpp
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2022-10-24 11:08:26 -04:00
atom_vec_charge.h
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2022-10-24 11:08:26 -04:00
atom_vec_ellipsoid.cpp
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2022-10-24 11:08:26 -04:00
atom_vec_ellipsoid.h
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2022-10-24 11:08:26 -04:00
atom_vec_hybrid.cpp
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2022-10-24 11:08:26 -04:00
atom_vec_hybrid.h
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2022-10-24 11:08:26 -04:00
atom_vec_line.cpp
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2022-10-24 11:08:26 -04:00
atom_vec_line.h
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2022-10-24 11:08:26 -04:00
atom_vec_sphere.cpp
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2022-10-24 11:08:26 -04:00
atom_vec_sphere.h
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2022-10-24 11:08:26 -04:00
atom_vec_tri.cpp
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2022-10-24 11:08:26 -04:00
atom_vec_tri.h
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2022-10-24 11:08:26 -04:00
atom_vec.cpp
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2022-10-24 11:08:26 -04:00
atom_vec.h
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2022-10-24 11:08:26 -04:00
atom.cpp
expand pair_only_flag processing to also apply to other suffix handlers
2022-10-31 21:47:40 -04:00
atom.h
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2022-10-24 11:08:26 -04:00
balance.cpp
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
balance.h
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2022-10-24 11:08:26 -04:00
body.cpp
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2022-10-24 11:08:26 -04:00
body.h
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2022-10-24 11:08:26 -04:00
bond_deprecated.cpp
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2022-10-24 11:08:26 -04:00
bond_deprecated.h
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2022-10-24 11:08:26 -04:00
bond_hybrid.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
bond_hybrid.h
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2022-10-24 11:08:26 -04:00
bond_zero.cpp
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2022-10-24 11:08:26 -04:00
bond_zero.h
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2022-10-24 11:08:26 -04:00
bond.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
bond.h
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2022-10-24 11:08:26 -04:00
change_box.cpp
cosmetic
2022-11-23 13:31:47 -05:00
change_box.h
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2022-10-24 11:08:26 -04:00
citeme.cpp
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2022-10-24 11:08:26 -04:00
citeme.h
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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
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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
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2022-10-24 11:08:26 -04:00
comm.cpp
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2022-10-24 11:08:26 -04:00
comm.h
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
command.h
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2022-10-24 11:08:26 -04:00
compute_aggregate_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_aggregate_atom.h
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2022-10-24 11:08:26 -04:00
compute_angle_local.cpp
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2022-10-24 11:08:26 -04:00
compute_angle_local.h
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2022-10-24 11:08:26 -04:00
compute_angle.cpp
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2022-10-24 11:08:26 -04:00
compute_angle.h
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2022-10-24 11:08:26 -04:00
compute_angmom_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_angmom_chunk.h
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2022-10-24 11:08:26 -04:00
compute_bond_local.cpp
revert non-bond-react changes
2022-11-09 17:40:57 -05:00
compute_bond_local.h
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2022-10-24 11:08:26 -04:00
compute_bond.cpp
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2022-10-24 11:08:26 -04:00
compute_bond.h
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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
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2022-10-24 11:08:26 -04:00
compute_centroid_stress_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_centroid_stress_atom.h
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2022-10-24 11:08:26 -04:00
compute_chunk_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_chunk_atom.h
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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
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2022-10-24 11:08:26 -04:00
compute_cluster_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_cluster_atom.h
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2022-10-24 11:08:26 -04:00
compute_cna_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_cna_atom.h
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2022-10-24 11:08:26 -04:00
compute_com_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_com_chunk.h
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2022-10-24 11:08:26 -04:00
compute_com.cpp
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2022-10-24 11:08:26 -04:00
compute_com.h
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2022-10-24 11:08:26 -04:00
compute_coord_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_coord_atom.h
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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
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2022-10-24 11:08:26 -04:00
compute_dihedral_local.cpp
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2022-10-24 11:08:26 -04:00
compute_dihedral_local.h
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2022-10-24 11:08:26 -04:00
compute_dihedral.cpp
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2022-10-24 11:08:26 -04:00
compute_dihedral.h
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2022-10-24 11:08:26 -04:00
compute_dipole_chunk.cpp
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2022-10-24 11:08:26 -04:00
compute_dipole_chunk.h
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2022-10-24 11:08:26 -04:00
compute_dipole.cpp
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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
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2022-10-24 11:08:26 -04:00
compute_fragment_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_fragment_atom.h
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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
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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
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2022-10-24 11:08:26 -04:00
compute_omega_chunk.h
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2022-10-24 11:08:26 -04:00
compute_orientorder_atom.cpp
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2022-10-24 11:08:26 -04:00
compute_orientorder_atom.h
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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_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
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
compute_reduce_region.h
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2022-10-24 11:08:26 -04:00
compute_reduce.cpp
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
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
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compute_slice.h
Merge branch 'develop' into refactor-testing
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compute_stress_atom.cpp
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compute_stress_atom.h
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compute_temp_chunk.cpp
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compute_temp_chunk.h
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compute_temp_com.cpp
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compute_temp_com.h
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compute_temp_deform.cpp
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compute_temp_deform.h
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compute_temp_partial.cpp
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compute_temp_partial.h
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compute_temp_profile.cpp
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compute_temp_profile.h
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compute_temp_ramp.cpp
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compute_temp_ramp.h
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compute_temp_region.cpp
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compute_temp_region.h
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compute_temp_sphere.cpp
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compute_temp_sphere.h
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compute_temp.cpp
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compute_temp.h
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compute_torque_chunk.cpp
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compute_torque_chunk.h
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compute_vacf.cpp
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compute_vacf.h
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compute_vcm_chunk.cpp
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compute_vcm_chunk.h
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2022-10-24 11:08:26 -04:00
compute.cpp
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2022-10-24 11:08:26 -04:00
compute.h
revert non-bond-react changes
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create_atoms.cpp
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2022-10-24 11:08:26 -04:00
create_atoms.h
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create_bonds.cpp
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create_bonds.h
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create_box.cpp
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create_box.h
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delete_atoms.cpp
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delete_atoms.h
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delete_bonds.cpp
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delete_bonds.h
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2022-10-24 11:08:26 -04:00
Depend.sh
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deprecated.cpp
remove "box" command
2022-11-21 13:46:59 -05:00
deprecated.h
remove "box" command
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dihedral_deprecated.cpp
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dihedral_deprecated.h
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dihedral_hybrid.cpp
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dihedral_hybrid.h
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dihedral_zero.cpp
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dihedral_zero.h
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dihedral.cpp
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dihedral.h
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displace_atoms.cpp
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displace_atoms.h
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domain.cpp
correct triclinic box check
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domain.h
remove "box" command
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dump_atom.cpp
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dump_atom.h
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dump_cfg.cpp
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dump_cfg.h
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dump_custom.cpp
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dump_custom.h
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dump_deprecated.cpp
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dump_deprecated.h
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dump_image.cpp
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dump_image.h
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dump_local.cpp
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dump_local.h
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dump_movie.cpp
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dump_movie.h
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dump_xyz.cpp
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dump_xyz.h
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dump.cpp
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dump.h
Merge remote-tracking branch 'github/develop' into collected-small-changes
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error.cpp
simplify
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error.h
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exceptions.h
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Fetch.sh
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file_writer.h
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finish.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
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finish.h
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fix_adapt.cpp
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fix_adapt.h
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fix_addforce.cpp
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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
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fix_ave_atom.h
Merge branch 'develop' into refactor-testing
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fix_ave_chunk.cpp
fix cut-n-paste bug
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fix_ave_chunk.h
Merge branch 'develop' into refactor-testing
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fix_ave_correlate.cpp
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fix_ave_correlate.h
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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
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fix_ave_histo.h
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fix_ave_time.cpp
Merge branch 'develop' into refactor-testing
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fix_ave_time.h
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2022-10-24 11:08:26 -04:00
fix_aveforce.cpp
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fix_aveforce.h
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fix_balance.cpp
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
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fix_balance.h
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2022-10-24 11:08:26 -04:00
fix_bond_history.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
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fix_bond_history.h
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fix_box_relax.cpp
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fix_box_relax.h
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fix_deform.cpp
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fix_deform.h
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fix_deposit.cpp
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fix_deposit.h
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fix_deprecated.cpp
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fix_deprecated.h
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fix_dt_reset.cpp
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fix_dt_reset.h
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fix_dummy.cpp
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fix_dummy.h
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fix_efield.cpp
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fix_efield.h
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fix_enforce2d.cpp
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fix_enforce2d.h
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fix_evaporate.cpp
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fix_evaporate.h
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fix_external.cpp
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fix_external.h
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fix_gravity.cpp
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fix_gravity.h
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fix_group.cpp
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fix_group.h
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fix_halt.cpp
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fix_halt.h
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fix_heat.cpp
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fix_heat.h
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fix_indent.cpp
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fix_indent.h
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fix_langevin.cpp
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fix_langevin.h
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fix_lineforce.cpp
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fix_lineforce.h
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fix_minimize.cpp
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fix_minimize.h
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fix_momentum.cpp
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fix_momentum.h
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fix_move.cpp
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fix_move.h
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fix_neigh_history.cpp
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fix_neigh_history.h
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fix_nh_sphere.cpp
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fix_nh_sphere.h
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fix_nh.cpp
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fix_nh.h
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fix_nph_sphere.cpp
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fix_nph_sphere.h
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fix_nph.cpp
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fix_nph.h
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fix_npt_sphere.cpp
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fix_npt_sphere.h
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fix_npt.cpp
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fix_npt.h
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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
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2022-10-24 11:08:26 -04:00
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
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2022-10-24 11:08:26 -04:00
fix_nve.h
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2022-10-24 11:08:26 -04:00
fix_nvt_sllod.cpp
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2022-10-24 11:08:26 -04:00
fix_nvt_sllod.h
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2022-10-24 11:08:26 -04:00
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
we need to use Error::one() since not all MPI ranks might trigger
2022-10-26 16:14:48 -04:00
fix_pair.h
Merge remote-tracking branch 'github/develop' into collected-small-changes
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fix_planeforce.cpp
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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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fix_recenter.cpp
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2022-10-24 11:08:26 -04:00
fix_recenter.h
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fix_respa.cpp
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2022-10-24 11:08:26 -04:00
fix_respa.h
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fix_restrain.cpp
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2022-10-24 11:08:26 -04:00
fix_restrain.h
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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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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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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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2022-10-24 11:08:26 -04:00
fix_store_global.h
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2022-10-24 11:08:26 -04:00
fix_store_local.cpp
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2022-10-24 11:08:26 -04:00
fix_store_local.h
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2022-10-24 11:08:26 -04:00
fix_store_peratom.cpp
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2022-10-24 11:08:26 -04:00
fix_store_peratom.h
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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 remote-tracking branch 'github/develop' into collected-small-changes
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fix_update_special_bonds.h
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2022-10-24 11:08:26 -04:00
fix_vector.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
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fix_vector.h
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2022-10-24 11:08:26 -04:00
fix_viscous.cpp
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2022-10-24 11:08:26 -04:00
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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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
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2022-10-24 11:08:26 -04:00
fix.h
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2022-10-24 11:08:26 -04:00
fmtlib_format.cpp
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fmtlib_os.cpp
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force.cpp
expand pair_only_flag processing to also apply to other suffix handlers
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force.h
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2022-10-24 11:08:26 -04:00
gridcomm.cpp
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gridcomm.h
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group.cpp
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group.h
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hashlittle.cpp
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hashlittle.h
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image.cpp
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image.h
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imbalance_group.cpp
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2022-10-24 11:08:26 -04:00
imbalance_group.h
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imbalance_neigh.cpp
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2022-10-24 11:08:26 -04:00
imbalance_neigh.h
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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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imbalance.cpp
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imbalance.h
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improper_deprecated.cpp
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improper_deprecated.h
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improper_hybrid.cpp
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improper_hybrid.h
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improper_zero.cpp
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improper_zero.h
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improper.cpp
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improper.h
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info.cpp
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info.h
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input.cpp
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input.h
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Install.sh
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integrate.cpp
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integrate.h
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irregular.cpp
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irregular.h
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kspace_deprecated.cpp
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kspace_deprecated.h
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kspace.cpp
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kspace.h
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label_map.cpp
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label_map.h
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lammps.cpp
store LAMMPS version of restart, if initialized from restart file
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lammps.h
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lammpsplugin.h
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lattice.cpp
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lattice.h
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library.cpp
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library.h
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lmpfftsettings.h
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lmppython.cpp
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lmppython.h
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lmprestart.h
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lmptype.h
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lmpwindows.h
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main.cpp
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Make.sh
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Makefile
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math_const.h
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math_eigen_impl.h
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math_eigen.cpp
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math_extra.cpp
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math_extra.h
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math_special.cpp
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math_special.h
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memory.cpp
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memory.h
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min_cg.cpp
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min_cg.h
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min_fire_old.cpp
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min_fire_old.h
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min_fire.cpp
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min_fire.h
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min_hftn.cpp
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min_linesearch.cpp
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min_linesearch.h
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min_quickmin.cpp
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min_quickmin.h
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min_sd.cpp
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min.cpp
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min.h
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minimize.cpp
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minimize.h
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modify.cpp
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modify.h
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molecule.cpp
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molecule.h
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mpiio.h
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my_page.cpp
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my_page.h
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my_pool_chunk.cpp
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my_pool_chunk.h
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nbin_multi.cpp
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nbin_multi.h
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nbin_standard.cpp
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nbin_standard.h
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nbin.cpp
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nbin.h
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neigh_list.cpp
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neigh_list.h
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neigh_request.cpp
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neigh_request.h
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neighbor.cpp
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neighbor.h
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npair_copy.cpp
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npair_copy.h
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npair_full_bin_atomonly.cpp
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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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npair_full_bin.cpp
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npair_full_bin.h
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npair_full_multi_old.cpp
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npair_full_multi_old.h
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npair_full_multi.cpp
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npair_full_multi.h
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npair_full_nsq_ghost.cpp
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npair_full_nsq_ghost.h
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npair_full_nsq.cpp
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npair_full_nsq.h
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npair_half_bin_atomonly_newton.cpp
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npair_half_bin_atomonly_newton.h
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npair_half_bin_newtoff_ghost.cpp
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npair_half_bin_newtoff_ghost.h
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npair_half_bin_newtoff.cpp
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npair_half_bin_newtoff.h
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npair_half_bin_newton_tri.cpp
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npair_half_bin_newton_tri.h
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npair_half_bin_newton.cpp
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npair_half_bin_newton.h
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npair_half_multi_newtoff.cpp
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npair_half_multi_newtoff.h
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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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npair_half_multi_newton.h
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npair_half_multi_old_newtoff.cpp
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npair_half_multi_old_newtoff.h
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npair_half_multi_old_newton_tri.cpp
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npair_half_multi_old_newton_tri.h
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npair_half_multi_old_newton.cpp
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npair_half_multi_old_newton.h
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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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npair_half_nsq_newton.cpp
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npair_half_nsq_newton.h
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npair_half_respa_bin_newtoff.cpp
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npair_half_respa_bin_newtoff.h
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npair_half_respa_bin_newton_tri.cpp
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npair_half_respa_bin_newton_tri.h
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npair_half_respa_bin_newton.cpp
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npair_half_respa_bin_newton.h
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npair_half_respa_nsq_newtoff.cpp
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npair_half_respa_nsq_newtoff.h
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npair_half_respa_nsq_newton.cpp
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npair_half_respa_nsq_newton.h
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npair_half_size_bin_newtoff.cpp
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npair_half_size_bin_newtoff.h
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npair_half_size_bin_newton_tri.cpp
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npair_half_size_bin_newton_tri.h
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npair_half_size_bin_newton.cpp
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npair_half_size_bin_newton.h
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npair_half_size_multi_newtoff.cpp
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npair_half_size_multi_newtoff.h
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npair_half_size_multi_newton_tri.cpp
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npair_half_size_multi_newton_tri.h
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npair_half_size_multi_newton.cpp
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npair_half_size_multi_newton.h
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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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npair_half_size_multi_old_newton_tri.h
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npair_half_size_multi_old_newton.cpp
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npair_half_size_multi_old_newton.h
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npair_half_size_nsq_newtoff.cpp
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npair_half_size_nsq_newtoff.h
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npair_half_size_nsq_newton.cpp
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npair_half_size_nsq_newton.h
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npair_halffull_newtoff_trim.cpp
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npair_halffull_newtoff_trim.h
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npair_halffull_newtoff.cpp
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npair_halffull_newtoff.h
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npair_halffull_newton_trim.cpp
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npair_halffull_newton_trim.h
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npair_halffull_newton.cpp
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npair_halffull_newton.h
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npair_skip_respa.cpp
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npair_skip_respa.h
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npair_skip_size_off2on_oneside.cpp
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npair_skip_size_off2on_oneside.h
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npair_skip_size_off2on.cpp
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npair_skip_size_off2on.h
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npair_skip_size.cpp
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npair_skip_size.h
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npair_skip.cpp
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npair_skip.h
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npair_trim.cpp
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npair_trim.h
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npair.cpp
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npair.h
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nstencil_full_bin_2d.cpp
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nstencil_full_bin_2d.h
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nstencil_full_bin_3d.cpp
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nstencil_full_bin_3d.h
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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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nstencil_full_multi_2d.cpp
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nstencil_full_multi_2d.h
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nstencil_full_multi_3d.cpp
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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.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.cpp
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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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ntopo_angle_all.cpp
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ntopo_angle_all.h
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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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2022-10-24 11:08:26 -04:00
ntopo_bond_all.h
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ntopo_bond_partial.cpp
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2022-10-24 11:08:26 -04:00
ntopo_bond_partial.h
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2022-10-24 11:08:26 -04:00
ntopo_bond_template.cpp
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2022-10-24 11:08:26 -04:00
ntopo_bond_template.h
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ntopo_dihedral_all.cpp
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2022-10-24 11:08:26 -04:00
ntopo_dihedral_all.h
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2022-10-24 11:08:26 -04:00
ntopo_dihedral_partial.cpp
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ntopo_dihedral_partial.h
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2022-10-24 11:08:26 -04:00
ntopo_dihedral_template.cpp
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ntopo_dihedral_template.h
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ntopo_improper_all.cpp
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2022-10-24 11:08:26 -04:00
ntopo_improper_all.h
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2022-10-24 11:08:26 -04:00
ntopo_improper_partial.cpp
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2022-10-24 11:08:26 -04:00
ntopo_improper_partial.h
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2022-10-24 11:08:26 -04:00
ntopo_improper_template.cpp
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2022-10-24 11:08:26 -04:00
ntopo_improper_template.h
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2022-10-24 11:08:26 -04:00
ntopo.cpp
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2022-10-24 11:08:26 -04:00
ntopo.h
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omp_compat.h
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2022-10-24 11:08:26 -04:00
output.cpp
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2022-10-24 11:08:26 -04:00
output.h
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pack.h
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2022-10-24 11:08:26 -04:00
Package.sh
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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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2022-10-24 11:08:26 -04:00
pair_buck_coul_cut.h
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2022-10-24 11:08:26 -04:00
pair_buck.cpp
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pair_buck.h
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2022-10-24 11:08:26 -04:00
pair_coul_cut.cpp
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2022-10-24 11:08:26 -04:00
pair_coul_cut.h
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2022-10-24 11:08:26 -04:00
pair_coul_debye.cpp
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2022-10-24 11:08:26 -04:00
pair_coul_debye.h
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2022-10-24 11:08:26 -04:00
pair_coul_dsf.cpp
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pair_coul_dsf.h
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2022-10-24 11:08:26 -04:00
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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2022-10-24 11:08:26 -04:00
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
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2022-10-24 11:08:26 -04:00
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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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut.cpp
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2022-10-24 11:08:26 -04:00
pair_lj_cut.h
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2022-10-24 11:08:26 -04:00
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
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2022-10-24 11:08:26 -04:00
pair_morse.h
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2022-10-24 11:08:26 -04:00
pair_soft.cpp
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pair_soft.h
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2022-10-24 11:08:26 -04:00
pair_table.cpp
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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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2022-10-24 11:08:26 -04:00
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
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2022-10-24 11:08:26 -04:00
pair_zero.h
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2022-10-24 11:08:26 -04:00
pair.cpp
improved error message
2022-11-25 15:31:16 -05:00
pair.h
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2022-10-24 11:08:26 -04:00
platform.cpp
add support to detect the BuildID of Windows 10 22H2
2022-10-27 12:43:14 -04:00
platform.h
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pointers.h
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potential_file_reader.cpp
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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
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random_mars.cpp
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random_mars.h
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random_park.cpp
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random_park.h
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rcb.cpp
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rcb.h
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read_data.cpp
support special case where number of data lines from fix is number of added atoms
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read_data.h
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read_dump.cpp
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read_dump.h
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read_restart.cpp
store LAMMPS version of restart, if initialized from restart file
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read_restart.h
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reader_native.cpp
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reader_native.h
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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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region_ellipsoid.cpp
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region_ellipsoid.h
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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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region.h
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replicate.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
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replicate.h
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rerun.cpp
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rerun.h
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reset_atom_ids.cpp
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reset_atom_ids.h
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reset_mol_ids.cpp
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reset_mol_ids.h
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2022-10-24 11:08:26 -04:00
respa.cpp
Merge pull request #3524 from ssande7/respa_fix
2022-11-17 17:13:15 -05:00
respa.h
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run.cpp
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run.h
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set.cpp
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set.h
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special.cpp
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special.h
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suffix.h
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table_file_reader.cpp
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table_file_reader.h
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tabular_function.cpp
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tabular_function.h
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text_file_reader.cpp
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text_file_reader.h
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2022-10-24 11:08:26 -04:00
thermo.cpp
simplify and make test more specific
2022-10-31 15:00:37 -04:00
thermo.h
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timer.cpp
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timer.h
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tokenizer.cpp
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tokenizer.h
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2022-10-24 11:08:26 -04:00
universe.cpp
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universe.h
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2022-10-24 11:08:26 -04:00
update.cpp
expand pair_only_flag processing to also apply to other suffix handlers
2022-10-31 21:47:40 -04:00
update.h
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utils.cpp
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2022-10-24 11:08:26 -04:00
utils.h
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2022-10-24 11:08:26 -04:00
variable.cpp
improve error reporting for python style variables
2022-11-10 17:17:23 -05:00
variable.h
Merge remote-tracking branch 'github/develop' into collected-small-changes
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velocity.cpp
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velocity.h
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verlet.cpp
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verlet.h
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version.h
step version strings for the next patch release
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write_coeff.cpp
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write_coeff.h
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write_data.cpp
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write_data.h
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write_dump.cpp
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write_dump.h
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write_restart.cpp
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write_restart.h
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