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Stan Moore f747bb975f Merge pull request #3824 from jrgissing/fix_reaxff/species-fixes 
Fix reaxff/species fixes
2024-05-13 11:25:40 -06:00
..
ADIOS
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
AMOEBA
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
ASPHERE
Added symmetrization of cutoff in init_one() and fixed a print
2024-04-04 18:18:10 +02:00
ATC
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
AWPMD
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
BOCS
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
BODY
merge in current develop
2024-04-05 09:36:29 -06:00
BPM
Updating BPM reference information
2024-04-18 08:49:18 -06:00
BROWNIAN
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
CG-DNA
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
CG-SPICA
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
CLASS2
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
COLLOID
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
COLVARS
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
COMPRESS
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
CORESHELL
more constant cleanups
2024-02-06 00:28:58 -05:00
DEPEND
…
DIELECTRIC
Merge branch 'develop' into general-triclinic
2024-03-08 21:32:01 -05:00
DIFFRACTION
only import used constant
2024-02-26 07:58:53 -05:00
DIPOLE
Merge branch 'develop' into general-triclinic
2024-03-08 21:32:01 -05:00
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
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
DPD-SMOOTH
…
DRUDE
make searches for drude fix more specific to avoid false positives
2024-03-01 07:33:48 -05:00
EFF
update electron radius velocities and radii in EFF NH fixes analog to fix nve/eff
2024-03-18 23:37:00 -04:00
ELECTRODE
use std::move() to avoid extra copy of temporaries
2024-03-10 16:19:22 -04:00
EXTRA-COMPUTE
recover compilation
2024-03-03 12:59:17 -05:00
EXTRA-DUMP
minor cosmetic changes
2024-03-31 20:31:25 -04:00
EXTRA-FIX
Merge pull request #4148 from jtclemm/small-patches
2024-05-13 11:01:11 -06:00
EXTRA-MOLECULE
remove dead code and related comment
2024-04-13 11:43:00 -04:00
EXTRA-PAIR
initialize all class pointers to null
2024-04-11 23:52:34 -04:00
FEP
more constant cleanups
2024-02-06 00:28:58 -05:00
fmt
update fmtlib to version 10.2.1
2024-01-05 02:49:57 -05:00
GPU
Fixed bugs with sph gpu pair styles
2024-03-18 13:27:21 -05:00
GRANULAR
Fix coeff parsing classic gran model
2024-04-23 20:47:01 -06:00
H5MD
…
INTEL
move communication for eam/omp warning outside the threaded region. undo for INTEL
2024-04-17 14:37:51 -04:00
INTERLAYER
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
KIM
initialize static string buffers to empty strings
2024-01-19 00:02:50 -05:00
KOKKOS
meam/c is no longer an alias for meam
2024-04-28 08:43:24 -04:00
KSPACE
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
LATBOLTZ
make removed DOF computation large system compatible
2024-01-10 15:32:02 -05:00
LEPTON
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
MACHDYN
Merge branch 'develop' into general-triclinic
2024-03-08 21:32:01 -05:00
MAKE
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-25 09:03:52 -05:00
MANIFOLD
make removed DOF computation large system compatible
2024-01-10 15:32:02 -05:00
MANYBODY
use MPI_SUM instead of MPI_MAX to work around OpenMPI bug on macOS with Apple CPU
2024-04-17 01:03:39 -04:00
MC
update coding style
2024-03-18 21:51:31 -04:00
MDI
Fix bug in MDI time integration logic
2024-04-05 19:10:43 +00:00
MEAM
meam/c is no longer an alias for meam
2024-04-28 08:43:24 -04:00
MESONT
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
MGPT
remove dead code
2024-02-09 08:19:58 -05:00
MISC
remove unused constants
2024-02-05 20:26:23 -05:00
ML-HDNNP
fix element mapping bug in pair style hdnnp when used as a hybrid sub-style
2023-08-23 07:21:16 -04:00
ML-IAP
mliap kk snap unittest back on only disable mliap kk for ACE
2024-04-03 16:58:16 -06:00
ML-PACE
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
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
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
MOFFF
a few more define to constexpr translations
2024-02-06 05:38:14 -05:00
MOLECULE
add "Incorrect format in ... section of data file" to Error_details and url
2024-03-26 23:56:38 -04:00
MOLFILE
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
NETCDF
consolidate LAMMPS data type constants and enums and use the same names
2023-06-10 19:23:11 -04:00
OPENMP
move communication for eam/omp warning outside the threaded region. undo for INTEL
2024-04-17 14:37:51 -04:00
OPT
use MPI_SUM instead of MPI_MAX to work around OpenMPI bug on macOS with Apple CPU
2024-04-17 01:03:39 -04:00
ORIENT
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
PERI
avoid segfault when atom style peri is used in a hybrid atom style
2023-02-21 18:11:59 -05:00
PHONON
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
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
PTM
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
PYTHON
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
QEQ
QEq requires charges
2024-05-02 11:53:41 -04:00
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
Merge pull request #3824 from jrgissing/fix_reaxff/species-fixes
2024-05-13 11:25:40 -06:00
REPLICA
apply clang-format
2024-03-21 12:17:06 -04:00
RIGID
Merge pull request #4123 from akohlmey/rigid-image-fix
2024-04-05 15:00:30 -04:00
SCAFACOS
…
SHOCK
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:24:38 -05:00
SMTBQ
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
SPH
…
SPIN
Merge remote-tracking branch 'github/develop' into general-triclinic
2024-04-02 09:41:21 -04:00
SRD
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
STUBS
recover compilation of MPI stubs on older systems that don't default to C++11
2024-02-06 09:36:35 -05:00
TALLY
improve error messages
2023-04-26 14:58:12 -04:00
UEF
remove unused constants
2024-02-05 20:26:23 -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
avoid uninitialized data access
2024-02-06 05:13:32 -05:00
.clang-format
…
.gitignore
Merge remote-tracking branch 'github/develop' into restricted-angle
2024-04-13 02:45:53 -04:00
accelerator_kokkos.h
fix up non-KOKKOS case
2023-03-06 22:57:06 -05:00
accelerator_omp.h
…
angle_deprecated.cpp
…
angle_deprecated.h
…
angle_hybrid.cpp
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
angle_hybrid.h
…
angle_write.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
angle_write.h
implement angle_write command
2022-12-24 22:52:16 -05:00
angle_zero.cpp
…
angle_zero.h
…
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
Added lj/cut/dipole/cut/kk and lj/expand/coul/long/kk, added AtomVecKokkos, enabled FixNVESphereKokkos to update dipole
2023-01-28 00:34:55 -06:00
atom_vec_atomic.cpp
…
atom_vec_atomic.h
…
atom_vec_body.cpp
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
atom_vec_body.h
add missing override keywords
2024-02-06 19:36:35 -05:00
atom_vec_charge.cpp
…
atom_vec_charge.h
…
atom_vec_ellipsoid.cpp
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
atom_vec_ellipsoid.h
add missing override keywords
2024-02-06 19:36:35 -05:00
atom_vec_hybrid.cpp
…
atom_vec_hybrid.h
…
atom_vec_line.cpp
Merge branch 'develop' into general-triclinic
2024-01-29 21:05:21 -05:00
atom_vec_line.h
more updates to doc page and read_data functionality
2023-11-13 15:22:17 -07:00
atom_vec_sphere.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
atom_vec_sphere.h
…
atom_vec_tri.cpp
Merge branch 'develop' into general-triclinic
2024-01-29 21:05:21 -05:00
atom_vec_tri.h
more updates to doc page and read_data functionality
2023-11-13 15:22:17 -07:00
atom_vec.cpp
Merge branch 'develop' into general-triclinic
2024-02-06 19:21:50 -05:00
atom_vec.h
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
atom.cpp
merge in current develop
2024-04-05 09:36:29 -06:00
atom.h
Merge branch 'develop' into general-triclinic
2024-02-06 19:21:50 -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
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
bond_hybrid.h
…
bond_zero.cpp
…
bond_zero.h
…
bond.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
bond.h
…
change_box.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
change_box.h
…
citeme.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
citeme.h
…
comm_brick.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
comm_brick.h
remove unused communication API
2023-05-07 21:36:29 -04:00
comm_tiled.cpp
Fix memory leak
2024-02-27 14:50:20 -07:00
comm_tiled.h
Init pointers, etc.
2024-02-27 14:13:27 -07:00
comm.cpp
Add option to specify # of numa domains for processors grid numa style, simplify numa mapping with more agressive optimization to reduce comm between numa domains.
2024-03-07 07:07:16 -08:00
comm.h
Add option to specify # of numa domains for processors grid numa style, simplify numa mapping with more agressive optimization to reduce comm between numa domains.
2024-03-07 07:07:16 -08:00
command.h
…
compute_aggregate_atom.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
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
…
compute_angle.h
…
compute_angmom_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_angmom_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_bond_local.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
compute_bond_local.h
…
compute_bond.cpp
…
compute_bond.h
…
compute_centro_atom.cpp
make use of std::swap()
2023-09-18 16:51:19 -04:00
compute_centro_atom.h
…
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
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_chunk_spread_atom.cpp
correct logic bug
2023-06-18 07:40:04 -04:00
compute_chunk_spread_atom.h
…
compute_chunk.cpp
fix typo
2023-03-25 06:06:58 -04:00
compute_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_cluster_atom.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_cluster_atom.h
…
compute_cna_atom.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_cna_atom.h
…
compute_com_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_com_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_com.cpp
…
compute_com.h
…
compute_coord_atom.cpp
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
compute_coord_atom.h
…
compute_count_type.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_count_type.h
sunc with GHub version
2023-05-02 13:44:04 -06:00
compute_deprecated.cpp
remove Fortran library and the styles based on it from MESONT package
2023-01-20 18:29:54 -05:00
compute_deprecated.h
remove Fortran library and the styles based on it from MESONT package
2023-01-20 18:29:54 -05:00
compute_dihedral_local.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
compute_dihedral_local.h
…
compute_dihedral.cpp
…
compute_dihedral.h
…
compute_dipole_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_dipole_chunk.h
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_dipole.cpp
…
compute_dipole.h
…
compute_displace_atom.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_displace_atom.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_erotate_sphere_atom.cpp
include-what-you-use updates
2024-02-27 23:42:24 -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
Port compute_erotate_sphere to Kokkos
2023-03-17 11:49:42 -06:00
compute_fragment_atom.cpp
limit the maximum number of iterations so the LAMMPS simulation will not stall
2023-10-27 19:10:55 -04:00
compute_fragment_atom.h
…
compute_global_atom.cpp
indexing bugfix for compute global/atom
2023-08-09 00:41:39 -04:00
compute_global_atom.h
…
compute_group_group.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_group_group.h
…
compute_gyration_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_gyration_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_gyration.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
compute_gyration.h
…
compute_heat_flux.cpp
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
compute_heat_flux.h
…
compute_improper_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_improper_local.h
…
compute_improper.cpp
…
compute_improper.h
…
compute_inertia_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_inertia_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_ke_atom.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
compute_ke_atom.h
…
compute_ke.cpp
…
compute_ke.h
…
compute_msd_chunk.cpp
prevent potential memory leak
2023-10-10 13:53:56 -04:00
compute_msd_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_msd.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_msd.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_omega_chunk.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_omega_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_orientorder_atom.cpp
make use of std::swap()
2023-09-18 16:51:19 -04:00
compute_orientorder_atom.h
…
compute_pair_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_pair_local.h
…
compute_pair.cpp
improve error message
2024-01-12 15:25:41 -05:00
compute_pair.h
…
compute_pe_atom.cpp
…
compute_pe_atom.h
…
compute_pe.cpp
…
compute_pe.h
…
compute_pressure.cpp
improve error message
2023-05-02 12:08:55 -04:00
compute_pressure.h
…
compute_property_atom.cpp
Moving temp/heat keywords out of dump to compute prop/atom
2024-02-23 14:31:40 -07:00
compute_property_atom.h
Moving temp/heat keywords out of dump to compute prop/atom
2024-02-23 14:31:40 -07:00
compute_property_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_property_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_property_grid.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
compute_property_grid.h
Merge branch 'develop' into compute-prop-grid-proc
2023-08-15 20:54:33 -04:00
compute_property_local.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_property_local.h
…
compute_rdf.cpp
make computes rdf and adf error out multi cutoff neighbor lists if needed
2024-03-03 12:27:39 -05:00
compute_rdf.h
…
compute_reduce_chunk.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_reduce_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_reduce_region.cpp
fix one more example input script
2023-08-22 16:02:28 -06:00
compute_reduce_region.h
…
compute_reduce.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
compute_reduce.h
fix logic issue in compute reduce
2023-08-23 09:47:36 -06:00
compute_slice.cpp
…
compute_slice.h
…
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
…
compute_temp_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_temp_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_temp_com.cpp
…
compute_temp_com.h
…
compute_temp_deform.cpp
…
compute_temp_deform.h
…
compute_temp_partial.cpp
…
compute_temp_partial.h
…
compute_temp_profile.cpp
…
compute_temp_profile.h
…
compute_temp_ramp.cpp
…
compute_temp_ramp.h
…
compute_temp_region.cpp
…
compute_temp_region.h
…
compute_temp_sphere.cpp
Merge branch 'develop' into consolidate-sphere-omega-flag
2024-01-25 17:57:53 -05:00
compute_temp_sphere.h
…
compute_temp.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
compute_temp.h
…
compute_torque_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_torque_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_vacf.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
compute_vacf.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
compute_vcm_chunk.cpp
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute_vcm_chunk.h
Introduce ComputeChunk class with shared functionality of all /chunk computes
2023-03-18 05:55:03 -04:00
compute.cpp
silence compiler warning
2024-02-01 12:30:43 -05:00
compute.h
remove one more source of 32-bit integer overflow
2024-01-12 14:57:26 -05:00
create_atoms.cpp
simplify xmol comm
2024-05-10 00:15:21 -04:00
create_atoms.h
remove unneeded method
2023-09-01 14:45:00 -06:00
create_bonds.cpp
only fail on too small periodic domain in z direction if 3d system.
2023-06-29 22:07:04 -04:00
create_bonds.h
…
create_box.cpp
better documention and error checking for 2d general triclinic
2024-04-08 10:43:20 -06:00
create_box.h
…
delete_atoms.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
delete_atoms.h
…
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
…
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
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
dihedral_hybrid.h
…
dihedral_write.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
dihedral_write.h
add dihedral_write command
2022-12-25 07:01:37 -05:00
dihedral_zero.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
dihedral_zero.h
…
dihedral.cpp
…
dihedral.h
…
displace_atoms.cpp
Fixing bpm/sphere error in fix move, displace atoms
2023-12-15 13:33:45 -07:00
displace_atoms.h
…
domain.cpp
remove whitespace
2024-04-08 10:49:53 -06:00
domain.h
Merge branch 'develop' into general-triclinic
2024-04-05 15:50:55 -06:00
dump_atom.cpp
Clarify error message
2024-04-30 09:20:19 +02:00
dump_atom.h
finalized dump command support for general triclinic
2023-11-20 12:06:58 -07:00
dump_cfg.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
dump_cfg.h
…
dump_custom.cpp
Clarify error message
2024-04-30 09:19:03 +02:00
dump_custom.h
Merge branch 'develop' into general-triclinic
2024-03-08 21:32:01 -05:00
dump_deprecated.cpp
add removed MPIIO dump styles to deprecated dump styles
2023-08-20 22:03:34 -04:00
dump_deprecated.h
add removed MPIIO dump styles to deprecated dump styles
2023-08-20 22:03:34 -04:00
dump_grid_vtk.cpp
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
dump_grid_vtk.h
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
dump_grid.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
dump_grid.h
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
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
make consistent with write_dump
2023-08-29 20:07:35 -04:00
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
make communicator protected and use accessor instead. simplify
2023-04-15 21:54:13 -04:00
error.h
make communicator protected and use accessor instead. simplify
2023-04-15 21:54:13 -04:00
ewald_const.h
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
exceptions.h
make communicator protected and use accessor instead. simplify
2023-04-15 21:54:13 -04:00
Fetch.sh
…
file_writer.h
…
finish.cpp
…
finish.h
…
fix_adapt.cpp
cosmetic
2024-02-03 17:47:00 -05:00
fix_adapt.h
move diamflag from fix adapt and adapt/fep to base class for cleaner code
2023-07-17 22:17:05 -04:00
fix_addforce.cpp
Reading mask too
2023-05-03 10:41:43 -06:00
fix_addforce.h
…
fix_ave_atom.cpp
…
fix_ave_atom.h
…
fix_ave_chunk.cpp
add 'append' keyword for appending to output file
2024-03-17 15:34:32 -04:00
fix_ave_chunk.h
…
fix_ave_correlate.cpp
clean-up whitespace
2024-04-04 14:21:55 -06:00
fix_ave_correlate.h
…
fix_ave_grid.cpp
update API access to fixes and computes. improve error messages.
2024-02-09 15:30:57 -05:00
fix_ave_grid.h
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
fix_ave_histo_weight.cpp
alternate fix to PR #4116
2024-03-30 19:19:47 -04:00
fix_ave_histo_weight.h
…
fix_ave_histo.cpp
Merge branch 'develop' of github.com:lammps/lammps into ave_histo_vector_bug
2024-04-20 17:38:38 +02:00
fix_ave_histo.h
…
fix_ave_time.cpp
make checks for exceeding length of variable-length vectors more consistent
2024-04-04 14:11:13 -06:00
fix_ave_time.h
…
fix_aveforce.cpp
…
fix_aveforce.h
…
fix_balance.cpp
collapse the two /report styles into a single "report" style
2024-03-05 19:02:11 -05:00
fix_balance.h
add balance styles shift/report and rcb/report for reporting imbalances only
2024-03-05 18:24:38 -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
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
fix_box_relax.h
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
fix_deform.cpp
Improvements & bug fixes to fix def/press
2024-04-19 15:14:42 -06:00
fix_deform.h
Improvements & bug fixes to fix def/press
2024-04-19 15:14:42 -06:00
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
Merge pull request #3909 from ndtrung81/kk-updates
2023-10-13 04:58:33 -04:00
fix_efield.h
make QEQ work with atom-style potential
2023-05-20 14:33:24 +10:00
fix_enforce2d.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_enforce2d.h
enable fix rigid to support 2d enforcement internally
2023-04-03 17:21:11 -06:00
fix_evaporate.cpp
…
fix_evaporate.h
…
fix_external.cpp
zero out fix external local data when allocated to avoid uninitialized data access
2023-04-18 09:53:01 -04:00
fix_external.h
…
fix_gravity.cpp
…
fix_gravity.h
…
fix_group.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
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
enable and apply clang-format, revert to some older code constructs where equivalent
2024-03-08 12:23:02 -05:00
fix_indent.h
removing whitespaces in fix_indent.h
2024-03-08 15:46:27 +01:00
fix_langevin.cpp
update to use modernized APIs without directly accessing internal data of Modify
2024-02-09 15:36:15 -05:00
fix_langevin.h
…
fix_lineforce.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_lineforce.h
…
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
enable and apply clang-format
2023-04-21 12:27:14 -04:00
fix_neigh_history.h
consolidate enum into header file
2023-04-21 12:23:03 -04:00
fix_nh_sphere.cpp
improve error message
2024-01-26 23:18:15 -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
use references instead of copies when looping over list of selected fixes
2023-08-03 11:00:05 -04:00
fix_nvt_sllod.h
Added psllod keyword to toggle between SLLOD and p-SLLOD
2022-12-31 16:47:13 -07:00
fix_nvt_sphere.cpp
…
fix_nvt_sphere.h
…
fix_nvt.cpp
…
fix_nvt.h
…
fix_pair.cpp
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -05:00
fix_pair.h
refactor fix_pair.h/cpp: extract method "query_pstyle" and call it also in void FixPair::init()
2023-01-04 15:00:03 +01:00
fix_planeforce.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_planeforce.h
…
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
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_press_langevin.h
modernize
2023-11-12 04:58:24 -05:00
fix_print.cpp
modernize and enable clang-format
2024-03-17 00:04:06 -04:00
fix_print.h
modernize and enable clang-format
2024-03-17 00:04:06 -04:00
fix_property_atom.cpp
add "Incorrect format in ... section of data file" to Error_details and url
2024-03-26 23:56:38 -04:00
fix_property_atom.h
Revert "add extract function to fix_property_atom"
2023-12-15 10:58:06 +10:00
fix_read_restart.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_read_restart.h
…
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
Removed maxatom from fix spring/self, need to work on exchange for xoriginal on spring/self/kk
2023-08-11 09:43:28 -05:00
fix_spring_self.h
Removed maxatom from fix spring/self, need to work on exchange for xoriginal on spring/self/kk
2023-08-11 09:43:28 -05:00
fix_spring.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_spring.h
…
fix_store_atom.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
fix_store_atom.h
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
fix_store_force.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_store_force.h
…
fix_store_global.cpp
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
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
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_vector.h
fix syntax issues
2023-08-04 17:16:00 -04:00
fix_viscous.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
fix_viscous.h
…
fix_wall_harmonic.cpp
remove unused namespace import
2023-02-22 19:06:07 -05:00
fix_wall_harmonic.h
…
fix_wall_lj93.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_wall_lj93.h
…
fix_wall_lj126.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
fix_wall_lj126.h
…
fix_wall_lj1043.cpp
use powint() instead of pow() for faster and more accurate results
2023-03-25 10:12:05 -04:00
fix_wall_lj1043.h
…
fix_wall_morse.cpp
fix bug in fix wall/morse that was computing the force incorrectly
2023-02-23 15:22:38 -05:00
fix_wall_morse.h
…
fix_wall_reflect.cpp
fix uninitialized data bug when using a child class
2024-02-01 20:15:04 -05:00
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
fixes to avoid uninitialized or out-of-bounds memory accesses
2023-02-22 23:29:46 -05:00
fix_wall_table.h
add fix wall/table
2023-02-22 19:06:07 -05:00
fix_wall.cpp
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
improve fix_modify error messages
2024-05-10 08:21:56 -04:00
fix.h
Merge branch 'develop' into collected-small-changes
2024-01-15 09:23:35 -05:00
fmtlib_format.cpp
update fmtlib to current master branch
2023-06-25 06:30:42 -04:00
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
include-what-you-use updates
2024-02-27 23:42:24 -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
include-what-you-use updates
2024-02-27 23:42:24 -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
implement anti-aliasing for dump image (and dump movie)
2023-08-16 20:24:57 -04:00
imbalance_group.cpp
…
imbalance_group.h
…
imbalance_neigh.cpp
third and final round of include-what-you-use updates
2024-02-28 17:40:17 -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
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
improper_hybrid.h
…
improper_zero.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
improper_zero.h
…
improper.cpp
encode improper symmetries
2023-03-09 22:04:08 -05:00
improper.h
fix whitespace
2023-03-16 12:55:30 -04:00
info.cpp
print fft info also with -help flag, using single function to create string
2024-02-05 17:32:45 -05:00
info.h
print fft info also with -help flag, using single function to create string
2024-02-05 17:32:45 -05:00
input.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
input.h
support loops in lammps_commands_string()
2023-08-25 17:34:32 -04:00
Install.sh
…
integrate.cpp
fix refactoring bug
2024-01-21 14:22:41 -05:00
integrate.h
include-what-you-use updates
2024-02-27 23:42:24 -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
consolidate FFT settings in headers
2024-01-31 13:28:41 -05:00
label_map.cpp
…
label_map.h
…
lammps.cpp
include-what-you-use updates
2024-02-27 23:42:24 -05:00
lammps.h
Correctly build argv with nullptr at the end
2023-11-08 09:18:58 -07:00
lammpsplugin.h
…
lattice.cpp
remove whitespace
2024-04-08 10:49:53 -06:00
lattice.h
apply clang-format
2023-12-01 16:23:59 -05:00
library.cpp
make warnings in scatter/gather into errors
2024-04-12 23:11:56 -04:00
library.h
add library interface to Variable::internal_set()
2024-01-24 03:59:29 -05:00
lmpfftsettings.h
Fix issue from #4007
2024-02-07 11:47:44 -07:00
lmppython.cpp
…
lmppython.h
signal that destructors may throw exceptions
2023-08-23 03:37:54 -04:00
lmprestart.h
merge with current develop
2023-10-20 13:31:32 -06:00
lmptype.h
consolidate use of cstdint and cinttypes, with the latter being a superset of the former
2023-07-24 16:29:54 -04:00
lmpwindows.h
…
main.cpp
make communicator protected and use accessor instead. simplify
2023-04-15 21:54:13 -04:00
Make.sh
Merge branch 'develop' into gran-temp
2023-03-16 17:44:36 -04:00
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
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
math_eigen.cpp
more debugging
2024-04-03 11:11:16 -06:00
math_eigen.h
add optional argument to enable overriding sort order or eigenvalues/vectors
2024-04-02 23:28:14 -04:00
math_extra.cpp
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
math_extra.h
reset quats for ellipsoids for general <-> restriced triclinic
2023-11-03 14:52:41 -06:00
math_special.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
math_special.h
…
memory.cpp
avoid 32-bit integer overflow when allocating memory for neighbor list copy
2023-04-20 14:42:48 -04:00
memory.h
…
min_cg.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
min_cg.h
…
min_deprecated.cpp
add deprecation handler for removed/renamed minimizer styles
2023-01-20 19:05:50 -05:00
min_deprecated.h
add deprecation handler for removed/renamed minimizer styles
2023-01-20 19:05:50 -05:00
min_fire.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
min_fire.h
fully integrate ABC-FIRE and make it a min_modify option
2023-01-10 16:20:00 -05:00
min_hftn.cpp
avoid sprintf
2023-01-07 07:45:11 -05:00
min_hftn.h
…
min_linesearch.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
min_linesearch.h
…
min_quickmin.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
min_quickmin.h
…
min_sd.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
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
include-what-you-use updates
2024-02-27 23:42:24 -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
add cache line size padding to avoid false sharing with OPENMP package
2023-06-02 17:13:39 -04:00
my_pool_chunk.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
my_pool_chunk.h
…
nbin_multi.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
nbin_multi.h
…
nbin_standard.cpp
convert a few more defines to static constexpr
2024-02-05 23:57:41 -05:00
nbin_standard.h
…
nbin.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
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
Misc small patches
2024-03-13 15:04:19 -06:00
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
include-what-you-use updates
2024-02-27 23:42:24 -05:00
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
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_halffull.h
Merge conflicts
2023-12-08 22:45:17 -07:00
npair_multi_old.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_multi_old.h
…
npair_multi.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
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
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_nsq.h
Adding triclinic patch (except for intel)
2023-10-22 21:52:43 -06:00
npair_respa_bin.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
npair_respa_bin.h
…
npair_respa_nsq.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
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
Implement born_matrix in pair_born.cpp
2023-02-18 11:18:27 +02:00
pair_born.h
Include method declaration in pair_born.h
2023-02-18 11:16:55 +02:00
pair_buck_coul_cut.cpp
apply clang-format
2023-08-04 12:11:59 -04:00
pair_buck_coul_cut.h
Include method declaration in pair_buck_coul_cut.h
2023-03-01 12:36:35 +02:00
pair_buck.cpp
Implement born_matrix in pair_buck.cpp
2023-02-18 10:24:08 +02:00
pair_buck.h
Include method declaration in pair_buck.h
2023-02-18 10:21:23 +02:00
pair_coul_cut.cpp
apply clang-format
2023-08-04 12:11:59 -04:00
pair_coul_cut.h
Include method declaration in pair_coul_cut.h
2023-03-01 18:29:56 +02:00
pair_coul_debye.cpp
Implement born_matrix in pair_coul_debye.cpp
2023-03-01 18:33:37 +02:00
pair_coul_debye.h
Include method declaration in pair_coul_debye.h
2023-03-01 18:30:51 +02:00
pair_coul_dsf.cpp
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
pair_coul_dsf.h
…
pair_coul_wolf.cpp
…
pair_coul_wolf.h
…
pair_deprecated.cpp
meam/c is no longer an alias for meam
2024-04-28 08:43:24 -04:00
pair_deprecated.h
meam/c is no longer an alias for meam
2024-04-28 08:43:24 -04:00
pair_hybrid_overlay.cpp
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
pair_hybrid_overlay.h
…
pair_hybrid_scaled.cpp
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
pair_hybrid_scaled.h
…
pair_hybrid.cpp
improve error messages for invalid hybrid sub-styles
2024-03-18 10:46:43 -04:00
pair_hybrid.h
…
pair_lj_cut_coul_cut.cpp
apply clang-format
2023-08-04 12:11:59 -04:00
pair_lj_cut_coul_cut.h
Include method declaration in pair_lj_cut_coul_cut.h
2023-03-09 10:03:57 +02:00
pair_lj_cut.cpp
add general triclinic options to dump custom
2023-09-04 15:26:55 -06:00
pair_lj_cut.h
…
pair_lj_expand.cpp
enable and apply clang-format
2023-04-07 18:19:06 -04:00
pair_lj_expand.h
…
pair_morse.cpp
fix typo
2022-12-25 00:42:20 -05:00
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
Fuse some Kokkos kernels to reduce launch latency for small systems
2023-04-28 14:40:59 -06:00
pair.h
Fuse some Kokkos kernels to reduce launch latency for small systems
2023-04-28 14:40:59 -06:00
platform.cpp
Simplify output of windows version. If unknown build number just output "Windows Build #####"
2024-03-25 22:48:01 -04:00
platform.h
move call to determine free disk space to platform namespace
2023-12-14 11:15:11 -05:00
pointers.h
signal that destructors may throw exceptions
2023-08-23 03:37:54 -04:00
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
Add option to specify # of numa domains for processors grid numa style, simplify numa mapping with more agressive optimization to reduce comm between numa domains.
2024-03-07 07:07:16 -08:00
procmap.h
Add option to specify # of numa domains for processors grid numa style, simplify numa mapping with more agressive optimization to reduce comm between numa domains.
2024-03-07 07:07:16 -08:00
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
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
random_park.h
…
rcb.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
rcb.h
…
read_data.cpp
better documention and error checking for 2d general triclinic
2024-04-08 10:43:20 -06:00
read_data.h
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
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
merge with current develop
2023-10-20 13:31:32 -06:00
read_restart.h
remove MPIIO sources and references to them. update Purge.list and build systems
2023-08-20 21:51:33 -04:00
reader_native.cpp
use std::move() to avoid extra copy of temporaries
2024-03-10 16:19:22 -04:00
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
avoid static code analysis warnings
2023-04-08 16:38:39 -04:00
region_block.h
methods & variables definitions for equal-style blocks
2023-03-30 15:08:02 +03:00
region_cone.cpp
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
improve error messages
2023-04-03 21:49:43 -04:00
region_cylinder.h
…
region_deprecated.cpp
…
region_deprecated.h
…
region_ellipsoid.cpp
no need to converge root finding beyond when g reaches 2*epsilon
2023-10-04 10:39:19 -04:00
region_ellipsoid.h
make utility functions local and static. remove from class.
2023-10-04 10:33:27 -04:00
region_intersect.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region_intersect.h
…
region_plane.cpp
enable and apply clang-format to a whole bunch of small .cpp files in src/
2023-03-25 09:59:25 -04:00
region_plane.h
…
region_prism.cpp
enable and apply clang-format
2023-04-03 21:41:09 -04:00
region_prism.h
…
region_sphere.cpp
improve error messages
2023-04-03 21:49:43 -04:00
region_sphere.h
…
region_union.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region_union.h
…
region.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
region.h
…
replicate.cpp
clean up of docs and code
2024-05-06 19:16:06 -06:00
replicate.h
clean up of docs and code
2024-05-06 19:16:06 -06:00
rerun.cpp
second round of include-what-you-use updates
2024-02-28 15:37:13 -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
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
reset_atoms_image.h
…
reset_atoms_mol.cpp
…
reset_atoms_mol.h
…
respa.cpp
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
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
Merge pull request #3984 from lammps/general-triclinic
2024-04-16 21:04:59 -04:00
thermo.h
remove whitespace
2024-04-08 10:49:53 -06:00
timer.cpp
correct comment
2024-02-02 12:17:58 -05:00
timer.h
Fuse some Kokkos kernels to reduce launch latency for small systems
2023-04-28 14:40:59 -06:00
tokenizer.cpp
Clean up
2023-01-17 21:11:07 -07:00
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
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
utils.h
…
variable.cpp
Merge pull request #4126 from lammps/global-vector-access
2024-04-13 16:58:50 -04:00
variable.h
add custom atom property refs to variable syntax
2023-11-22 22:40:58 -07:00
velocity.cpp
remove unused constants
2024-02-05 20:26:23 -05:00
velocity.h
…
verlet.cpp
…
verlet.h
…
version.h
flag development
2024-04-24 02:25:52 -04:00
write_coeff.cpp
…
write_coeff.h
…
write_data.cpp
more tweaks
2024-04-08 16:25:17 -06:00
write_data.h
add general tri options to read and write data commands and Domain class
2023-08-31 14:34:37 -06:00
write_dump.cpp
improved revision of write_dump output frequency setting for 64-bit timesteps
2024-03-06 11:13:50 -05:00
write_dump.h
…
write_restart.cpp
Merge branch 'develop' into general-triclinic
2024-01-18 15:01:09 -05:00
write_restart.h
remove MPIIO sources and references to them. update Purge.list and build systems
2023-08-20 21:51:33 -04:00