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Axel Kohlmeyer 4082ca077e Merge branch 'develop' into consolidate-sphere-omega-flag 
# Conflicts:
#	src/compute_temp_sphere.cpp
2024-01-25 17:57:53 -05:00
..
ADIOS
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
AMOEBA
simplify
2024-01-25 04:25:48 -05:00
ASPHERE
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ATC
…
AWPMD
…
BOCS
remove references to sphere_flag
2024-01-19 15:01:19 -05:00
BODY
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
BPM
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
BROWNIAN
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
CG-DNA
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
CG-SPICA
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
CLASS2
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
COLLOID
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
COLVARS
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
COMPRESS
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
CORESHELL
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
DEPEND
…
DIELECTRIC
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
DIFFRACTION
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DIPOLE
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DPD-BASIC
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
DPD-MESO
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
DPD-REACT
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
DPD-SMOOTH
…
DRUDE
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
EFF
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ELECTRODE
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
EXTRA-COMPUTE
avoid redundant checks and accessing uninitialized data
2024-01-25 14:02:03 -05:00
EXTRA-DUMP
quote strings with special characters in keyword lists
2023-10-19 10:01:10 -04:00
EXTRA-FIX
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
EXTRA-MOLECULE
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
EXTRA-PAIR
…
FEP
update fix adapt/fep from fix adapt. only supports 2-d parameters for pair styles
2023-12-06 13:54:44 -05:00
fmt
update fmtlib to version 10.2.1
2024-01-05 02:49:57 -05:00
GPU
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
GRANULAR
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
H5MD
…
INTEL
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
INTERLAYER
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
KIM
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
KOKKOS
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
KSPACE
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
LATBOLTZ
make removed DOF computation large system compatible
2024-01-10 15:32:02 -05:00
LEPTON
add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
2024-01-18 11:05:52 -05:00
MACHDYN
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
MAKE
remove obsolete machine makefiles
2024-01-13 10:23:58 -05:00
MANIFOLD
make removed DOF computation large system compatible
2024-01-10 15:32:02 -05:00
MANYBODY
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
MC
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
MDI
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
MEAM
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
MESONT
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
MGPT
…
MISC
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
ML-HDNNP
…
ML-IAP
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ML-PACE
Fix compiler warnings
2024-01-03 13:22:52 -07:00
ML-POD
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
ML-QUIP
whitespace
2023-11-30 11:35:44 -07:00
ML-RANN
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
ML-SNAP
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
MOFFF
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
MOLECULE
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
MOLFILE
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
NETCDF
…
OPENMP
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
OPT
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ORIENT
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
PERI
…
PHONON
programming style updates
2024-01-19 00:03:13 -05:00
PLUGIN
…
PLUMED
refactor some more temperature/pressure/pe compute lookups
2023-11-12 16:12:16 -05:00
POEMS
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
PTM
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
PYTHON
avoid that mliappy is initialized multiple times
2023-12-16 23:15:56 -05:00
QEQ
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
QMMM
…
QTB
handle thermo_modify energy yes correctly
2023-11-30 10:31:30 -05:00
REACTION
programming style updates
2024-01-19 00:03:13 -05:00
REAXFF
make certain nbonds is initialized
2023-12-21 23:59:35 -05:00
REPLICA
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
RIGID
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
SCAFACOS
…
SHOCK
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:24:38 -05:00
SMTBQ
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
SPH
…
SPIN
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
SRD
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
STUBS
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TALLY
…
UEF
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
VORONOI
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
VTK
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
YAFF
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
.clang-format
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.gitignore
move fix bond/history back to src folder
2024-01-17 15:48:03 -05:00
accelerator_kokkos.h
…
accelerator_omp.h
…
angle_deprecated.cpp
…
angle_deprecated.h
…
angle_hybrid.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
angle_hybrid.h
…
angle_write.cpp
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
angle_write.h
…
angle_zero.cpp
…
angle_zero.h
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angle.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
angle.h
…
arg_info.cpp
…
arg_info.h
…
atom_map.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
atom_map.h
…
atom_masks.h
…
atom_vec_atomic.cpp
…
atom_vec_atomic.h
…
atom_vec_body.cpp
…
atom_vec_body.h
…
atom_vec_charge.cpp
…
atom_vec_charge.h
…
atom_vec_ellipsoid.cpp
…
atom_vec_ellipsoid.h
…
atom_vec_hybrid.cpp
…
atom_vec_hybrid.h
…
atom_vec_line.cpp
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
atom_vec_line.h
…
atom_vec_sphere.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
atom_vec_sphere.h
…
atom_vec_tri.cpp
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
atom_vec_tri.h
…
atom_vec.cpp
…
atom_vec.h
…
atom.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
atom.h
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
balance.cpp
revert bogus change
2023-12-14 17:19:45 -05:00
balance.h
refactor balance and fix balance to std::string to avoid buffer overflows
2023-12-02 09:32:53 -05:00
body.cpp
…
body.h
…
bond_deprecated.cpp
…
bond_deprecated.h
…
bond_hybrid.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
bond_hybrid.h
…
bond_zero.cpp
…
bond_zero.h
…
bond.cpp
…
bond.h
…
change_box.cpp
…
change_box.h
…
citeme.cpp
…
citeme.h
…
comm_brick.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
comm_brick.h
…
comm_tiled.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
comm_tiled.h
…
comm.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
comm.h
…
command.h
…
compute_aggregate_atom.cpp
add code to avoid deadlock
2023-11-01 05:11:43 -04:00
compute_aggregate_atom.h
…
compute_angle_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_angle_local.h
…
compute_angle.cpp
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compute_angle.h
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compute_angmom_chunk.cpp
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compute_angmom_chunk.h
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compute_bond_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_bond_local.h
…
compute_bond.cpp
…
compute_bond.h
…
compute_centro_atom.cpp
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compute_centro_atom.h
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compute_centroid_stress_atom.cpp
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:24:38 -05:00
compute_centroid_stress_atom.h
…
compute_chunk_atom.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
compute_chunk_atom.h
…
compute_chunk_spread_atom.cpp
…
compute_chunk_spread_atom.h
…
compute_chunk.cpp
…
compute_chunk.h
…
compute_cluster_atom.cpp
Merge branch 'develop' into collected-small-fixes
2023-11-01 05:01:03 -04:00
compute_cluster_atom.h
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compute_cna_atom.cpp
…
compute_cna_atom.h
…
compute_com_chunk.cpp
…
compute_com_chunk.h
…
compute_com.cpp
…
compute_com.h
…
compute_coord_atom.cpp
…
compute_coord_atom.h
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compute_count_type.cpp
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compute_count_type.h
…
compute_deprecated.cpp
…
compute_deprecated.h
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compute_dihedral_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_dihedral_local.h
…
compute_dihedral.cpp
…
compute_dihedral.h
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compute_dipole_chunk.cpp
…
compute_dipole_chunk.h
…
compute_dipole.cpp
…
compute_dipole.h
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compute_displace_atom.cpp
…
compute_displace_atom.h
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compute_erotate_sphere_atom.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
compute_erotate_sphere_atom.h
…
compute_erotate_sphere.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
compute_erotate_sphere.h
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compute_fragment_atom.cpp
limit the maximum number of iterations so the LAMMPS simulation will not stall
2023-10-27 19:10:55 -04:00
compute_fragment_atom.h
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compute_global_atom.cpp
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compute_global_atom.h
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compute_group_group.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_group_group.h
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compute_gyration_chunk.cpp
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compute_gyration_chunk.h
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compute_gyration.cpp
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compute_gyration.h
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compute_heat_flux.cpp
modernize by replacing Modify::find_compute() with Modify::get_compute_by_id()
2024-01-19 15:16:23 -05:00
compute_heat_flux.h
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compute_improper_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_improper_local.h
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compute_improper.cpp
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compute_improper.h
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compute_inertia_chunk.cpp
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compute_inertia_chunk.h
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compute_ke_atom.cpp
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compute_ke_atom.h
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compute_ke.cpp
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compute_ke.h
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compute_msd_chunk.cpp
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compute_msd_chunk.h
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compute_msd.cpp
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compute_msd.h
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compute_omega_chunk.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_omega_chunk.h
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compute_orientorder_atom.cpp
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compute_orientorder_atom.h
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compute_pair_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_pair_local.h
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compute_pair.cpp
improve error message
2024-01-12 15:25:41 -05:00
compute_pair.h
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compute_pe_atom.cpp
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compute_pe_atom.h
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compute_pe.cpp
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compute_pe.h
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compute_pressure.cpp
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compute_pressure.h
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compute_property_atom.cpp
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compute_property_atom.h
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compute_property_chunk.cpp
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compute_property_chunk.h
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compute_property_grid.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_property_grid.h
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compute_property_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_property_local.h
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compute_rdf.cpp
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compute_rdf.h
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compute_reduce_chunk.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_reduce_chunk.h
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compute_reduce_region.cpp
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compute_reduce_region.h
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compute_reduce.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_reduce.h
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compute_slice.cpp
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compute_slice.h
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compute_stress_atom.cpp
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:24:38 -05:00
compute_stress_atom.h
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compute_temp_chunk.cpp
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compute_temp_chunk.h
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compute_temp_com.cpp
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compute_temp_com.h
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compute_temp_deform.cpp
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compute_temp_deform.h
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compute_temp_partial.cpp
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compute_temp_partial.h
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compute_temp_profile.cpp
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compute_temp_profile.h
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compute_temp_ramp.cpp
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compute_temp_ramp.h
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compute_temp_region.cpp
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compute_temp_region.h
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compute_temp_sphere.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
compute_temp_sphere.h
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compute_temp.cpp
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compute_temp.h
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compute_torque_chunk.cpp
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compute_torque_chunk.h
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compute_vacf.cpp
…
compute_vacf.h
…
compute_vcm_chunk.cpp
…
compute_vcm_chunk.h
…
compute.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute.h
remove one more source of 32-bit integer overflow
2024-01-12 14:57:26 -05:00
create_atoms.cpp
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create_atoms.h
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create_bonds.cpp
…
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
Revert "make delete_bonds command code compatible with BPM package not being installed"
2024-01-17 15:46:03 -05:00
delete_bonds.h
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Depend.sh
Add missing dependency
2024-01-11 09:29:54 -07:00
deprecated.cpp
…
deprecated.h
…
dihedral_deprecated.cpp
…
dihedral_deprecated.h
…
dihedral_hybrid.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
dihedral_hybrid.h
…
dihedral_write.cpp
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
dihedral_write.h
…
dihedral_zero.cpp
…
dihedral_zero.h
…
dihedral.cpp
…
dihedral.h
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displace_atoms.cpp
Fixing bpm/sphere error in fix move, displace atoms
2023-12-15 13:33:45 -07:00
displace_atoms.h
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domain.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
domain.h
…
dump_atom.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
dump_atom.h
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dump_cfg.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
dump_cfg.h
…
dump_custom.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dump_custom.h
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dump_deprecated.cpp
…
dump_deprecated.h
…
dump_grid_vtk.cpp
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dump_grid_vtk.h
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dump_grid.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dump_grid.h
…
dump_image.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dump_image.h
…
dump_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dump_local.h
…
dump_movie.cpp
…
dump_movie.h
…
dump_xyz.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
dump_xyz.h
…
dump.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
dump.h
refactor dump code to no longer need access to internal Modify class data
2024-01-21 14:42:57 -05:00
error.cpp
…
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
…
finish.h
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fix_adapt.cpp
add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep
2023-11-23 12:37:49 -05:00
fix_adapt.h
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fix_addforce.cpp
…
fix_addforce.h
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fix_ave_atom.cpp
…
fix_ave_atom.h
…
fix_ave_chunk.cpp
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:24:38 -05:00
fix_ave_chunk.h
…
fix_ave_correlate.cpp
…
fix_ave_correlate.h
…
fix_ave_grid.cpp
…
fix_ave_grid.h
…
fix_ave_histo_weight.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_ave_histo_weight.h
…
fix_ave_histo.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_ave_histo.h
…
fix_ave_time.cpp
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:24:38 -05:00
fix_ave_time.h
…
fix_aveforce.cpp
…
fix_aveforce.h
…
fix_balance.cpp
revert bogus change
2023-12-14 17:19:45 -05:00
fix_balance.h
refactor balance and fix balance to std::string to avoid buffer overflows
2023-12-02 09:32:53 -05:00
fix_bond_history.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_bond_history.h
move fix bond/history back to src folder
2024-01-17 15:48:03 -05:00
fix_box_relax.cpp
modernize
2023-10-27 03:19:11 -04:00
fix_box_relax.h
modernize
2023-10-27 03:19:11 -04:00
fix_deform.cpp
…
fix_deform.h
…
fix_deposit.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_deposit.h
add var keyword to fix_deposit
2023-10-29 15:46:55 -04:00
fix_deprecated.cpp
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
fix_deprecated.h
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
fix_dt_reset.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_dt_reset.h
…
fix_dummy.cpp
…
fix_dummy.h
…
fix_efield.cpp
…
fix_efield.h
…
fix_enforce2d.cpp
…
fix_enforce2d.h
…
fix_evaporate.cpp
…
fix_evaporate.h
…
fix_external.cpp
…
fix_external.h
…
fix_gravity.cpp
…
fix_gravity.h
…
fix_group.cpp
…
fix_group.h
…
fix_halt.cpp
coding style updates
2023-12-14 11:15:28 -05:00
fix_halt.h
…
fix_heat.cpp
…
fix_heat.h
…
fix_indent.cpp
…
fix_indent.h
…
fix_langevin.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
fix_langevin.h
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fix_lineforce.cpp
…
fix_lineforce.h
…
fix_minimize.cpp
…
fix_minimize.h
…
fix_momentum.cpp
…
fix_momentum.h
…
fix_move.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_move.h
Fixing bpm/sphere error in fix move, displace atoms
2023-12-15 13:33:45 -07:00
fix_neigh_history.cpp
…
fix_neigh_history.h
…
fix_nh_sphere.cpp
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
fix_nh_sphere.h
…
fix_nh.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
fix_nh.h
modernize
2023-10-27 03:19:11 -04:00
fix_nph_sphere.cpp
…
fix_nph_sphere.h
…
fix_nph.cpp
…
fix_nph.h
…
fix_npt_sphere.cpp
…
fix_npt_sphere.h
…
fix_npt.cpp
…
fix_npt.h
…
fix_nve_limit.cpp
modernize
2023-10-27 00:20:05 -04:00
fix_nve_limit.h
…
fix_nve_noforce.cpp
…
fix_nve_noforce.h
…
fix_nve_sphere.cpp
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
fix_nve_sphere.h
…
fix_nve.cpp
…
fix_nve.h
…
fix_nvt_sllod.cpp
…
fix_nvt_sllod.h
…
fix_nvt_sphere.cpp
…
fix_nvt_sphere.h
…
fix_nvt.cpp
…
fix_nvt.h
…
fix_pair.cpp
…
fix_pair.h
…
fix_planeforce.cpp
…
fix_planeforce.h
…
fix_press_berendsen.cpp
modernize
2023-11-12 04:58:24 -05:00
fix_press_berendsen.h
modernize
2023-11-12 04:58:24 -05:00
fix_press_langevin.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
fix_press_langevin.h
modernize
2023-11-12 04:58:24 -05:00
fix_print.cpp
…
fix_print.h
…
fix_property_atom.cpp
silence coverity scan warning
2023-10-18 07:56:50 -04:00
fix_property_atom.h
…
fix_read_restart.cpp
…
fix_read_restart.h
…
fix_recenter.cpp
avoid direct access to internal data of Modify class instance
2024-01-21 12:19:28 -05:00
fix_recenter.h
…
fix_respa.cpp
…
fix_respa.h
…
fix_restrain.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_restrain.h
…
fix_setforce.cpp
…
fix_setforce.h
…
fix_spring_chunk.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_spring_chunk.h
…
fix_spring_self.cpp
…
fix_spring_self.h
…
fix_spring.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_spring.h
…
fix_store_atom.cpp
…
fix_store_atom.h
…
fix_store_force.cpp
…
fix_store_force.h
…
fix_store_global.cpp
…
fix_store_global.h
…
fix_store_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_store_local.h
…
fix_store_state.cpp
…
fix_store_state.h
…
fix_temp_berendsen.cpp
…
fix_temp_berendsen.h
Port Fix temp berendsen and rescale to use Kokkos
2023-12-11 12:42:45 -07:00
fix_temp_rescale.cpp
…
fix_temp_rescale.h
…
fix_thermal_conductivity.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_thermal_conductivity.h
…
fix_vector.cpp
…
fix_vector.h
…
fix_viscous.cpp
…
fix_viscous.h
…
fix_wall_harmonic.cpp
…
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
…
fix_wall_lj93.h
…
fix_wall_lj126.cpp
…
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
…
fix_wall_lj1043.h
…
fix_wall_morse.cpp
…
fix_wall_morse.h
…
fix_wall_reflect.cpp
…
fix_wall_reflect.h
…
fix_wall_region.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
fix_wall_region.h
…
fix_wall_table.cpp
…
fix_wall_table.h
…
fix_wall.cpp
move fix wall style enumerator to header and import from there for consistency
2024-01-19 12:58:48 -05:00
fix_wall.h
move fix wall style enumerator to header and import from there for consistency
2024-01-19 12:58:48 -05:00
fix.cpp
…
fix.h
Merge branch 'develop' into collected-small-changes
2024-01-15 09:23:35 -05:00
fmtlib_format.cpp
…
fmtlib_os.cpp
update fmtlib to version 10.2.1
2024-01-05 02:49:57 -05:00
force.cpp
must initialize deleted pointers to null since the following commands may fail
2023-10-21 14:57:26 -04:00
force.h
…
grid2d.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
grid2d.h
remove cached copy of "layout" since this was not always initialized when used
2023-12-22 11:31:31 -05:00
grid3d.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
grid3d.h
remove cached copy of "layout" since this was not always initialized when used
2023-12-22 11:31:31 -05:00
group.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
group.h
…
hashlittle.cpp
…
hashlittle.h
…
image.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
image.h
…
imbalance_group.cpp
…
imbalance_group.h
…
imbalance_neigh.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
imbalance_neigh.h
…
imbalance_store.cpp
…
imbalance_store.h
…
imbalance_time.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
imbalance_time.h
…
imbalance_var.cpp
…
imbalance_var.h
…
imbalance.cpp
…
imbalance.h
…
improper_deprecated.cpp
…
improper_deprecated.h
…
improper_hybrid.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
improper_hybrid.h
…
improper_zero.cpp
…
improper_zero.h
…
improper.cpp
…
improper.h
…
info.cpp
indicate if Intel package SIMD directives are enabled
2023-11-27 22:20:50 -05:00
info.h
…
input.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
input.h
…
Install.sh
…
integrate.cpp
fix refactoring bug
2024-01-21 14:22:41 -05:00
integrate.h
simplify and avoid direct access to the list of computes in Modify
2024-01-21 11:50:17 -05:00
irregular.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
irregular.h
…
kspace_deprecated.cpp
…
kspace_deprecated.h
…
kspace.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
kspace.h
…
label_map.cpp
…
label_map.h
…
lammps.cpp
change skip inflag check logic to avoid error opening non-existant file
2024-01-21 09:42:24 -05:00
lammps.h
Correctly build argv with nullptr at the end
2023-11-08 09:18:58 -07:00
lammpsplugin.h
…
lattice.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
lattice.h
…
library.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
library.h
add library interface to Variable::internal_set()
2024-01-24 03:59:29 -05:00
lmpfftsettings.h
…
lmppython.cpp
…
lmppython.h
…
lmprestart.h
…
lmptype.h
…
lmpwindows.h
…
main.cpp
…
Make.sh
…
Makefile
include documentation integration checks into "make check" in the src folder
2023-12-12 13:43:10 -05:00
Makefile.list
…
Makefile.package.empty
…
Makefile.package.settings.empty
…
Makefile.print
…
math_const.h
…
math_eigen_impl.h
…
math_eigen.cpp
…
math_eigen.h
…
math_extra.cpp
…
math_extra.h
…
math_special.cpp
…
math_special.h
…
memory.cpp
…
memory.h
…
min_cg.cpp
…
min_cg.h
…
min_deprecated.cpp
…
min_deprecated.h
…
min_fire.cpp
…
min_fire.h
…
min_hftn.cpp
…
min_hftn.h
…
min_linesearch.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
min_linesearch.h
…
min_quickmin.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
min_quickmin.h
…
min_sd.cpp
…
min_sd.h
…
min.cpp
simplify and avoid direct access to the list of computes in Modify
2024-01-21 11:50:17 -05:00
min.h
simplify and avoid direct access to the list of computes in Modify
2024-01-21 11:50:17 -05:00
minimize.cpp
…
minimize.h
…
modify.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
modify.h
avoid direct access to internal data of Modify class instance
2024-01-21 12:19:28 -05:00
molecule.cpp
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
molecule.h
store and print title line of molecule
2024-01-16 12:20:02 -05:00
my_page.cpp
…
my_page.h
…
my_pool_chunk.cpp
…
my_pool_chunk.h
…
nbin_multi.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
nbin_multi.h
…
nbin_standard.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
nbin_standard.h
…
nbin.cpp
…
nbin.h
…
neigh_list.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
neigh_list.h
…
neigh_request.cpp
…
neigh_request.h
Port changes to OPENMP and INTEL packages
2023-11-17 09:12:43 -07:00
neighbor.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
neighbor.h
Merge conflicts
2023-12-08 22:45:17 -07:00
npair_bin_ghost.cpp
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_bin_ghost.h
…
npair_bin.cpp
Changing logic for self-bin check, newton+ortho
2023-11-01 12:22:30 -06:00
npair_bin.h
Adding full atomonly bin npair style
2023-10-23 16:54:56 -06:00
npair_copy.cpp
…
npair_copy.h
…
npair_halffull.cpp
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_halffull.h
Merge conflicts
2023-12-08 22:45:17 -07:00
npair_multi_old.cpp
Changing logic for self-bin check, newton+ortho
2023-11-01 12:22:30 -06:00
npair_multi_old.h
…
npair_multi.cpp
Clarify and fix logic in multi, simplify skip
2023-12-12 15:51:02 -07:00
npair_multi.h
Merging atomonly npair styles, minor fixes
2023-10-23 16:14:56 -06:00
npair_nsq_ghost.cpp
…
npair_nsq_ghost.h
…
npair_nsq.cpp
Changing logic for self-bin check, newton+ortho
2023-11-01 12:22:30 -06:00
npair_nsq.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_respa_bin.cpp
Changing logic for self-bin check, newton+ortho
2023-11-01 12:22:30 -06:00
npair_respa_bin.h
…
npair_respa_nsq.cpp
Changing logic for self-bin check, newton+ortho
2023-11-01 12:22:30 -06:00
npair_respa_nsq.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_skip_respa.cpp
Consolidating some skip npair classes
2023-12-09 22:00:22 -07:00
npair_skip_respa.h
Fixing errors in headers
2023-12-10 21:37:13 -07:00
npair_skip_size_off2on_oneside.cpp
Consolidating some skip npair classes
2023-12-09 22:00:22 -07:00
npair_skip_size_off2on_oneside.h
Consolidating some skip npair classes
2023-12-09 22:00:22 -07:00
npair_skip_size_off2on.cpp
Consolidating some skip npair classes
2023-12-09 22:00:22 -07:00
npair_skip_size_off2on.h
Fixing errors in headers
2023-12-10 21:37:13 -07:00
npair_skip.cpp
Clarify and fix logic in multi, simplify skip
2023-12-12 15:51:02 -07:00
npair_skip.h
Clarify and fix logic in multi, simplify skip
2023-12-12 15:51:02 -07:00
npair_trim.cpp
Merge conflicts
2023-12-08 22:45:17 -07:00
npair_trim.h
…
npair.cpp
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
nstencil_bin.cpp
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
nstencil_bin.h
…
nstencil_ghost_bin.cpp
Cleaning up ghost stencils
2023-10-24 13:55:43 -06:00
nstencil_ghost_bin.h
Cleaning up ghost stencils
2023-10-24 13:55:43 -06:00
nstencil_multi_old.cpp
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
nstencil_multi_old.h
…
nstencil_multi.cpp
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
nstencil_multi.h
…
nstencil.cpp
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
nstencil.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
ntopo_angle_all.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_angle_all.h
…
ntopo_angle_partial.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_angle_partial.h
…
ntopo_angle_template.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_angle_template.h
…
ntopo_bond_all.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_bond_all.h
…
ntopo_bond_partial.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_bond_partial.h
…
ntopo_bond_template.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_bond_template.h
…
ntopo_dihedral_all.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_dihedral_all.h
…
ntopo_dihedral_partial.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_dihedral_partial.h
…
ntopo_dihedral_template.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_dihedral_template.h
…
ntopo_improper_all.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_improper_all.h
…
ntopo_improper_partial.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_improper_partial.h
…
ntopo_improper_template.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo_improper_template.h
…
ntopo.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
ntopo.h
…
omp_compat.h
…
output.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
output.h
…
pack.h
…
Package.sh
…
pair_born.cpp
…
pair_born.h
…
pair_buck_coul_cut.cpp
…
pair_buck_coul_cut.h
…
pair_buck.cpp
…
pair_buck.h
…
pair_coul_cut.cpp
…
pair_coul_cut.h
…
pair_coul_debye.cpp
…
pair_coul_debye.h
…
pair_coul_dsf.cpp
…
pair_coul_dsf.h
…
pair_coul_wolf.cpp
…
pair_coul_wolf.h
…
pair_deprecated.cpp
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
pair_deprecated.h
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
pair_hybrid_overlay.cpp
…
pair_hybrid_overlay.h
…
pair_hybrid_scaled.cpp
…
pair_hybrid_scaled.h
…
pair_hybrid.cpp
…
pair_hybrid.h
…
pair_lj_cut_coul_cut.cpp
…
pair_lj_cut_coul_cut.h
…
pair_lj_cut.cpp
…
pair_lj_cut.h
…
pair_lj_expand.cpp
…
pair_lj_expand.h
…
pair_morse.cpp
…
pair_morse.h
…
pair_soft.cpp
…
pair_soft.h
…
pair_table.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
pair_table.h
…
pair_yukawa.cpp
…
pair_yukawa.h
…
pair_zbl_const.h
…
pair_zbl.cpp
…
pair_zbl.h
…
pair_zero.cpp
…
pair_zero.h
…
pair.cpp
…
pair.h
…
platform.cpp
some more small changes for portability and clarity
2023-12-14 15:03:13 -05:00
platform.h
move call to determine free disk space to platform namespace
2023-12-14 11:15:11 -05:00
pointers.h
…
potential_file_reader.cpp
(re)throw EOF exception when next_dvector() has not yet read any items
2023-12-16 17:07:37 -05:00
potential_file_reader.h
…
procmap.cpp
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
procmap.h
…
Purge.list
update Purge.list and avoid redundant checks
2023-11-19 08:59:27 -05:00
random_mars.cpp
…
random_mars.h
…
random_park.cpp
…
random_park.h
…
rcb.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
rcb.h
…
read_data.cpp
…
read_data.h
…
read_dump.cpp
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
read_dump.h
undo "boxgeom" changes
2023-11-03 16:40:18 -04:00
read_restart.cpp
…
read_restart.h
…
reader_native.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
reader_native.h
…
reader_xyz.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
reader_xyz.h
…
reader.cpp
…
reader.h
consolidate dump file field enumerators into reader.h header for consistency
2023-10-22 18:09:11 -04:00
region_block.cpp
…
region_block.h
…
region_cone.cpp
avoid memory leak
2023-10-20 14:24:45 +03:00
region_cone.h
Include method & variable definitions in region_cone.h
2023-10-20 13:31:48 +03:00
region_cylinder.cpp
…
region_cylinder.h
…
region_deprecated.cpp
…
region_deprecated.h
…
region_ellipsoid.cpp
…
region_ellipsoid.h
…
region_intersect.cpp
…
region_intersect.h
…
region_plane.cpp
…
region_plane.h
…
region_prism.cpp
…
region_prism.h
…
region_sphere.cpp
…
region_sphere.h
…
region_union.cpp
…
region_union.h
…
region.cpp
…
region.h
…
replicate.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
replicate.h
…
rerun.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
rerun.h
…
reset_atoms_id.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
reset_atoms_id.h
…
reset_atoms_image.cpp
…
reset_atoms_image.h
…
reset_atoms_mol.cpp
…
reset_atoms_mol.h
…
respa.cpp
…
respa.h
…
run.cpp
…
run.h
…
set.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
set.h
…
special.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
special.h
…
suffix.h
…
table_file_reader.cpp
…
table_file_reader.h
…
tabular_function.cpp
…
tabular_function.h
…
text_file_reader.cpp
(re)throw EOF exception when next_dvector() has not yet read any items
2023-12-16 17:07:37 -05:00
text_file_reader.h
…
thermo.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
thermo.h
…
timer.cpp
…
timer.h
…
tokenizer.cpp
…
tokenizer.h
…
universe.cpp
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
universe.h
…
update.cpp
programming style updates
2023-10-21 14:57:26 -04:00
update.h
programming style updates
2023-10-21 14:57:26 -04:00
utils.cpp
check for out-of-range or invalid numbers more thoroughly
2023-12-08 21:07:38 -05:00
utils.h
…
variable.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
variable.h
add custom atom property refs to variable syntax
2023-11-22 22:40:58 -07:00
velocity.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
velocity.h
…
verlet.cpp
…
verlet.h
…
version.h
flag development branch
2023-12-06 07:22:23 -05:00
write_coeff.cpp
…
write_coeff.h
…
write_data.cpp
…
write_data.h
…
write_dump.cpp
…
write_dump.h
…
write_restart.cpp
Fix warnings
2024-01-10 12:21:22 -07:00
write_restart.h
…